! Florence H. Vermeire, Ruben De Bruycker, Olivier Herbinet, Hans-Heinrich Carstensen, Frédérique Battin-Leclerc, Guy B. Marin, Kevin M. Van Geem ! Experimental and Kinetic Modeling Study of the Pyrolysis and Oxidation of 1,5-Hexadiene: The Reactivity of Allylic Radicals and Their Role in the Formation of Aromatics ! Fuel ELEMENTS AR HE C N O H END SPECIES AR !! InChI=1S/Ar C !! InChI=1S/C C10H10_4 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1,3,5-8H,2,4H2 C10H10 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1-10H C10H10_5 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1-3,5,7-8H,4,6H2 C10H10_3 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1-3,5-9H,4H2 C10H10_1 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1-5,7H,6,8H2 C10H10_2 !! InChI=1S/C10H10/c1-2-6-9(5-1)10-7-3-4-8-10/h1-7,9H,8H2 CPDC*CC*CCJ !! InChI=1S/C10H11/c1-2-3-4-7-10-8-5-6-9-10/h2-10H,1H2 CPD1C*CC*CCJ !! InChI=1S/C10H11/c1-2-3-4-7-10-8-5-6-9-10/h2-8H,1,9H2 CPDylC*CC*CC !! InChI=1S/C10H11/c1-2-3-4-7-10-8-5-6-9-10/h2-9H,1H3 bicyclicC10H11 !! InChI=1S/C10H11/c1-2-3-5-8-9-6-4-7-10(8)9/h2-10H,1H2 C4H5cyCCJC*CC*C !! InChI=1S/C10H11/c1-2-3-7-10-8-5-4-6-9-10/h2-10H,1H2 CPD1cy(CCJC*CC) !! InChI=1S/C10H11/c1-2-6-9(5-1)10-7-3-4-8-10/h1-5,7,9H,6,8H2 CPDcy(CCJC*CC) !! InChI=1S/C10H11/c1-2-6-9(5-1)10-7-3-4-8-10/h1-7,9-10H,8H2 MIndeneJ2 !! InChI=1S/C10H11/c1-8-4-2-5-9-6-3-7-10(8)9/h2-6,8H,7H2,1H3 MIndeneJ !! InChI=1S/C10H11/c1-8-4-2-5-9-6-3-7-10(8)9/h2-8,10H,1H3 C10H8 !! InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H CPD*CPD !! InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H C6H5C*CC*CJ !! InChI=1S/C10H9/c1-2-3-7-10-8-5-4-6-9-10/h1-9H Spiro45_C10H9 !! InChI=1S/C10H9/c1-2-6-10(7-3-1)8-4-5-9-10/h1-9H tricyclicC10H9f !! InChI=1S/C10H9/c1-2-6-10-7-3-5-9(10)8(10)4-1/h1-9H C10H9 !! InChI=1S/C10H9/c1-2-6-10-8-4-3-7-9(10)5-1/h1-9H CPD*cyCC*CCCJ !! InChI=1S/C10H9/c1-2-6-9(5-1)10-7-3-4-8-10/h1-3,5-8H,4H2 CPD*cyCC*CCJC !! InChI=1S/C10H9/c1-2-6-9(5-1)10-7-3-4-8-10/h1-7H,8H2 CPDcyCJC*CC*C !! InChI=1S/C10H9/c1-2-6-9(5-1)10-7-3-4-8-10/h1-9H tricyclicC10H9 !! InChI=1S/C10H9/c1-2-7-10(6-1)8-4-3-5-9(8)10/h1-9H C2H !! InChI=1S/C2H/c1-2/h1H C2H2 !! InChI=1S/C2H2/c1-2/h1-2H H2CC !! InChI=1S/C2H2/c1-2/h1H2 HCCOH !! InChI=1S/C2H2O/c1-2-3/h1,3H CH2CO !! InChI=1S/C2H2O/c1-2-3/h1H2 C2H3 !! InChI=1S/C2H3/c1-2/h1H,2H2 C2H2OH !! InChI=1S/C2H3O/c1-2-3/h1-3H CH3CO !! InChI=1S/C2H3O/c1-2-3/h1H3 CH2CHO !! InChI=1S/C2H3O/c1-2-3/h2H,1H2 C2H3Or_Olef !! InChI=1S/C2H3O/c1-2-3/h3H,1H2 C2H3O1-2 !! InChI=1S/C2H3O/c1-2-3-1/h1H,2H2 CH3CO2 !! InChI=1S/C2H3O2/c1-2(3)4/h1H3 CH3OCO !! InChI=1S/C2H3O2/c1-4-2-3/h1H3 CH2OCHO !! InChI=1S/C2H3O2/c1-4-2-3/h2H,1H2 C(*O)COJ !! InChI=1S/C2H3O2/c3-1-2-4/h1H,2H2 CH3CO3 !! InChI=1S/C2H3O3/c1-2(3)5-4/h1H3 O2CH2CHO !! InChI=1S/C2H3O3/c3-1-2-5-4/h1H,2H2 HO2CH2CO !! InChI=1S/C2H3O3/c3-1-2-5-4/h4H,2H2 OCH2OCHO !! InChI=1S/C2H3O3/c3-1-5-2-4/h1H,2H2 HOCH2OCO !! InChI=1S/C2H3O3/c3-1-5-2-4/h3H,1H2 C2H4 !! InChI=1S/C2H4/c1-2/h1-2H2 C2H3OH !! InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 CH3CHO !! InChI=1S/C2H4O/c1-2-3/h2H,1H3 C2H4O1-2 !! InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C2H3OOH !! InChI=1S/C2H4O2/c1-2-4-3/h2-3H,1H2 CH3OCHO !! InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 CH3CO3H !! InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 C2H4O3 !! InChI=1S/C2H4O3/c3-1-2-5-4/h1,4H,2H2 HO2CH2OCHO !! InChI=1S/C2H4O4/c3-1-5-2-6-4/h1,4H,2H2 C2H5 !! InChI=1S/C2H5/c1-2/h1H2,2H3 SC2H4OH !! InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 C2H5O !! InChI=1S/C2H5O/c1-2-3/h2H2,1H3 PC2H4OH !! InChI=1S/C2H5O/c1-2-3/h3H,1-2H2 CH3OCH2 !! InChI=1S/C2H5O/c1-3-2/h1H2,2H3 C2H5O2r !! InChI=1S/C2H5O2/c1-2-4-3/h2-3H,1H3 C2H5O2 !! InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 C2H4O2H !! InChI=1S/C2H5O2/c1-2-4-3/h3H,1-2H2 CH3OCH2O !! InChI=1S/C2H5O2/c1-4-2-3/h2H2,1H3 CH3OCH2O2 !! InChI=1S/C2H5O3/c1-4-2-5-3/h2H2,1H3 CH2OCH2O2H !! InChI=1S/C2H5O3/c1-4-2-5-3/h3H,1-2H2 O2C2H4OH !! InChI=1S/C2H5O3/c3-1-2-5-4/h3H,1-2H2 O2CH2OCH2O2H !! InChI=1S/C2H5O5/c3-6-1-5-2-7-4/h3H,1-2H2 C2H6 !! InChI=1S/C2H6/c1-2/h1-2H3 C2H5OH !! InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 CH3OCH3 !! InChI=1S/C2H6O/c1-3-2/h1-2H3 C2H5O2H !! InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3 CH3OCH2O2H !! InChI=1S/C2H6O3/c1-4-2-5-3/h3H,2H2,1H3 HCCO !! InChI=1S/C2HO/c1-2-3/h1H O2CCHOOJ !! InChI=1S/C2HO4/c3-1(4)2(5)6/h(H,3,4) ? C3H2 !! InChI=1S/C3H2/c1-3-2/h1H2 C3H2(S) !! InChI=1S/C3H2/c1-3-2/h1H2 - s H2CCC(S) !! InChI=1S/C3H2/c1-3-2/h1H2 - s#2 C2HCHO !! InChI=1S/C3H2O/c1-2-3-4/h1,3H C3H3 !! InChI=1S/C3H3/c1-3-2/h1H,2H2 CJ*CC*O !! InChI=1S/C3H3O/c1-2-3-4/h1-3H C3H3O !! InChI=1S/C3H3O/c1-2-3-4/h1H,3H2 C2H3CO !! InChI=1S/C3H3O/c1-2-3-4/h2H,1H2 HOC*CCJ*O !! InChI=1S/C3H3O2/c4-2-1-3-5/h1-2,4H CC3H4 !! InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 C3H4-A !! InChI=1S/C3H4/c1-3-2/h1-2H2 C3H4-P !! InChI=1S/C3H4/c1-3-2/h1H,2H3 C2H3CHO !! InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 CH3CHCO !! InChI=1S/C3H4O/c1-2-3-4/h2H,1H3 C3H3O2H !! InChI=1S/C3H4O2/c1-2-3-5-4/h1,4H,3H2 HOC*CC*O !! InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H C3H4O2 !! InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2 C3H5-S !! InChI=1S/C3H5/c1-3-2/h1,3H,2H3 C3H5-T !! InChI=1S/C3H5/c1-3-2/h1H2,2H3 C3H5-A !! InChI=1S/C3H5/c1-3-2/h3H,1-2H2 C3H5Or_Olef_2 !! InChI=1S/C3H5O/c1-2-3-4/h1-2,4H,3H2 CH3CHCHO !! InChI=1S/C3H5O/c1-2-3-4/h2-3H,1H3 C3H5Or_Olef_1 !! InChI=1S/C3H5O/c1-2-3-4/h2-4H,1H2 C3H5O !! InChI=1S/C3H5O/c1-2-3-4/h2H,1,3H2 C2H5CO !! InChI=1S/C3H5O/c1-2-3-4/h2H2,1H3 PC3H4OH-2 !! InChI=1S/C3H5O/c1-2-3-4/h3-4H,1H3 CH2CH2CHO !! InChI=1S/C3H5O/c1-2-3-4/h3H,1-2H2 CH2CCH2OH !! InChI=1S/C3H5O/c1-2-3-4/h4H,1,3H2 SC3H4OH !! InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3 CH3COCH2 !! InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 C3H5Or_Olef !! InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2 C2H3OCH2 !! InChI=1S/C3H5O/c1-3-4-2/h3H,1-2H2 C3H5O2r_Olef !! InChI=1S/C3H5O2/c1-2-3-5-4/h1-2,4H,3H2 C3H5O2r_Olef_1 !! InChI=1S/C3H5O2/c1-2-3-5-4/h2-4H,1H2 CH3COCH2O !! InChI=1S/C3H5O2/c1-3(5)2-4/h2H2,1H3 CH3COCH2O2 !! InChI=1S/C3H5O3/c1-3(4)2-6-5/h2H2,1H3 C3H6 !! InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 C3H5OH !! InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 SC3H5OH !! InChI=1S/C3H6O/c1-2-3-4/h2-4H,1H3 C2H5CHO !! InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 C3H6O1-3 !! InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 CH3COCH3 !! InChI=1S/C3H6O/c1-3(2)4/h1-2H3 IC3H5OH !! InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 C3H6O1-2 !! InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 AC3H5OOH !! InChI=1S/C3H6O2/c1-2-3-5-4/h2,4H,1,3H2 C3H6O2_Olef_1 !! InChI=1S/C3H6O2/c1-2-3-5-4/h2-4H,1H3 C3KET12 !! InChI=1S/C3H6O3/c1-3(2-4)6-5/h2-3,5H,1H3 C3KET21 !! InChI=1S/C3H6O3/c1-3(4)2-6-5/h5H,2H2,1H3 C3KET13 !! InChI=1S/C3H6O3/c4-2-1-3-6-5/h2,5H,1,3H2 NC3H7 !! InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 IC3H7 !! InChI=1S/C3H7/c1-3-2/h3H,1-2H3 C3H6OH1-2 !! InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3 NC3H7O !! InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3 C3H6OH2-1 !! InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3 IC3H7O !! InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3 C3H6OOH2-1 !! InChI=1S/C3H7O2/c1-2-3-5-4/h2,4H,3H2,1H3 NC3H7O2 !! InChI=1S/C3H7O2/c1-2-3-5-4/h2-3H2,1H3 C3H7O2r_2 !! InChI=1S/C3H7O2/c1-2-3-5-4/h3-4H,2H2,1H3 C3H6OOH1-3 !! InChI=1S/C3H7O2/c1-2-3-5-4/h4H,1-3H2 C3H6OOH1-2 !! InChI=1S/C3H7O2/c1-3(2)5-4/h3-4H,1H2,2H3 IC3H7O2 !! InChI=1S/C3H7O2/c1-3(2)5-4/h3H,1-2H3 C3H6OOH2-2 !! InChI=1S/C3H7O2/c1-3(2)5-4/h4H,1-2H3 HOC3H6O2 !! InChI=1S/C3H7O3/c4-2-1-3-6-5/h4H,1-3H2 C3H6OOH2-1O2 !! InChI=1S/C3H7O4/c1-3(7-5)2-6-4/h3,5H,2H2,1H3 C3H6OOH1-2O2 !! InChI=1S/C3H7O4/c1-3(7-5)2-6-4/h3-4H,2H2,1H3 C3H51-2,3OOH !! InChI=1S/C3H7O4/c1-3(7-5)2-6-4/h3-5H,1-2H2 C3H52-1,3OOH !! InChI=1S/C3H7O4/c4-6-2-1-3-7-5/h1,4-5H,2-3H2 C3H6OOH1-3O2 !! InChI=1S/C3H7O4/c4-6-2-1-3-7-5/h4H,1-3H2 C3H8 !! InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 NC3H7O2H !! InChI=1S/C3H8O2/c1-2-3-5-4/h4H,2-3H2,1H3 IC3H7O2H !! InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3 C4H10 !! InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 IC4H10 !! InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 PC4H9O2H !! InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3 SC4H9O2H !! InChI=1S/C4H10O2/c1-3-4(2)6-5/h4-5H,3H2,1-2H3 IC4H9O2H !! InChI=1S/C4H10O2/c1-4(2)3-6-5/h4-5H,3H2,1-2H3 TC4H9O2H !! InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H2 !! InChI=1S/C4H2/c1-3-4-2/h1-2H C3H2C !! InChI=1S/C4H2/c1-3-4-2/h1H2 H2C4O !! InChI=1S/C4H2O/c1-2-3-4-5/h1,3H C4H3-N !! InChI=1S/C4H3/c1-3-4-2/h1-3H C4H3-I !! InChI=1S/C4H3/c1-3-4-2/h1H,2H2 C4H4 !! InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 C4H4O_Olef !! InChI=1S/C4H4O/c1-2-3-4-5/h2-3H,1H2 C4H4O !! InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H C4H4O2_Olef_2 !! InChI=1S/C4H4O2/c1-2-4(6)3-5/h2-3H,1H2 C4H4O2_Olef_1 !! InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H C4H5-N !! InChI=1S/C4H5/c1-3-4-2/h1,3-4H,2H2 C4H5-2 !! InChI=1S/C4H5/c1-3-4-2/h1H2,2H3 C4H5-I !! InChI=1S/C4H5/c1-3-4-2/h3H,1-2H2 C4H5Or_Olef !! InChI=1S/C4H5O/c1-2-3-4-5/h1-2,4H,3H2 CH3CHCHCO !! InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3 SC3H5CO !! InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3 - #2 C*CCJC*O !! InChI=1S/C4H5O/c1-2-3-4-5/h2-4H,1H2 CH2CHCHCHO !! InChI=1S/C4H5O/c1-2-3-4-5/h2-4H,1H2 - #2 C4H5Or_Olef_1 !! InChI=1S/C4H5O/c1-3-4(2)5/h3H,1-2H2 IC3H5CO !! InChI=1S/C4H5O/c1-4(2)3-5/h1H2,2H3 OC4H5O !! InChI=1S/C4H5O2/c5-3-1-2-4-6/h1,3-4H,2H2 ? C4H6-2 !! InChI=1S/C4H6/c1-3-4-2/h1-2H3 C4H6 !! InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H612 !! InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 C*CCC*O !! InChI=1S/C4H6O/c1-2-3-4-5/h2,4H,1,3H2 CH3CHCHCHO !! InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 SC3H5CHO !! InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 - #2 C4H6O_Olef_1 !! InChI=1S/C4H6O/c1-2-3-4-5/h2-5H,1H2 C2H5CHCO !! InChI=1S/C4H6O/c1-2-3-4-5/h3H,2H2,1H3 C2H3CHOCH2 !! InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2 C4H6O23 !! InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 C4H6O25 !! InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 C4H6O_Olef !! InChI=1S/C4H6O/c1-3-4(2)5/h3,5H,1-2H2 C2H3COCH3 !! InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 IC3H6CO !! InChI=1S/C4H6O/c1-4(2)3-5/h1-2H3 IC3H5CHO !! InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 C4H6O2_Olef_1 !! InChI=1S/C4H6O2/c1-2-3-4-6-5/h2-5H,1H2 OC4H6O !! InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 ? C4H6O3_Olef_3 !! InChI=1S/C4H6O3/c1-2-4(3-5)7-6/h2-4,6H,1H2 C4H6O3_Olef !! InChI=1S/C4H6O3/c5-3-1-2-4-7-6/h1-3,6H,4H2 C4H71-1 !! InChI=1S/C4H7/c1-3-4-2/h1,3H,4H2,2H3 C4H71-2 !! InChI=1S/C4H7/c1-3-4-2/h1,4H2,2H3 C4H71-3 !! InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3 C4H71-4 !! InChI=1S/C4H7/c1-3-4-2/h3H,1-2,4H2 C4H72-2 !! InChI=1S/C4H7/c1-3-4-2/h3H,1-2H3 IC4H7 !! InChI=1S/C4H7/c1-4(2)3/h1-2H2,3H3 C4H7Or_Olef_4 !! InChI=1S/C4H7O/c1-2-3-4-5/h1-2,5H,3-4H2 C3H6CHO-2 !! InChI=1S/C4H7O/c1-2-3-4-5/h2,4H,3H2,1H3 C4H7Or_Olef_7 !! InChI=1S/C4H7O/c1-2-3-4-5/h2-3,5H,1,4H2 NC3H7CO !! InChI=1S/C4H7O/c1-2-3-4-5/h2-3H2,1H3 C3H6CHO-3 !! InChI=1S/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 C4H7Or_Olef_5 !! InChI=1S/C4H7O/c1-2-3-4-5/h3-5H,1-2H2 C3H6CHO-1 !! InChI=1S/C4H7O/c1-2-3-4-5/h4H,1-3H2 C4H7Or_Olef_3 !! InChI=1S/C4H7O/c1-3-4(2)5/h1,3-5H,2H3 CH2CH2COCH3 !! InChI=1S/C4H7O/c1-3-4(2)5/h1,3H2,2H3 C2H5COCH2 !! InChI=1S/C4H7O/c1-3-4(2)5/h2-3H2,1H3 C4H7Or_Olef_2 !! InChI=1S/C4H7O/c1-3-4(2)5/h3,5H,1H2,2H3 C4H7O !! InChI=1S/C4H7O/c1-3-4(2)5/h3-4H,1H2,2H3 CH3CHCOCH3 !! InChI=1S/C4H7O/c1-3-4(2)5/h3H,1-2H3 C4H7Or_Olef_1 !! InChI=1S/C4H7O/c1-3-4(2)5/h5H,1-3H2 IC4H7O !! InChI=1S/C4H7O/c1-4(2)3-5/h1,3H2,2H3 IC3H6CHO !! InChI=1S/C4H7O/c1-4(2)3-5/h3-4H,1H2,2H3 TC3H6CHO !! InChI=1S/C4H7O/c1-4(2)3-5/h3H,1-2H3 IC3H7CO !! InChI=1S/C4H7O/c1-4(2)3-5/h4H,1-2H3 IC4H6OH !! InChI=1S/C4H7O/c1-4(2)3-5/h5H,1-3H2 C4H7O2r_Olef_3 !! InChI=1S/C4H7O2/c1-2-3-4-6-5/h2,4-5H,1,3H2 C4H7O2r_Olef !! InChI=1S/C4H7O2/c1-2-3-4-6-5/h2-3,5H,1,4H2 C4H7O2r_Olef_1 !! InChI=1S/C4H7O2/c1-3-4(2)6-5/h3-5H,1-2H2 TC3H6OCHO !! InChI=1S/C4H7O2/c1-4(2)6-3-5/h3H,1-2H3 CH2CHOOHCOCH3 !! InChI=1S/C4H7O3/c1-3(5)4(2)7-6/h4,6H,2H2,1H3 CH3CHOOCOCH3 !! InChI=1S/C4H7O3/c1-3(5)4(2)7-6/h4H,1-2H3 TC3H6O2CHO !! InChI=1S/C4H7O3/c1-4(2,3-5)7-6/h3H,1-2H3 TC3H6O2HCO !! InChI=1S/C4H7O3/c1-4(2,3-5)7-6/h6H,1-2H3 IC3H5O2HCHO !! InChI=1S/C4H7O3/c1-4(2-5)3-7-6/h2,4,6H,1,3H2 C4H8-2 !! InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3 C4H8-1 !! InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 IC4H8 !! InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 C4H8O_Olef_2 !! InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2 NC3H7CHO !! InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C4H8O1-2 !! InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 C4H8O1-4 !! InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 CC4H8O !! InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 - #2 C4H8O_Olef_1 !! InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3 C2H5COCH3 !! InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O2-3 !! InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3 IC3H7CHO !! InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 IC4H7OH !! InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 IC4H8O !! InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3 C4H8O1-3 !! InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3 AC4H7OOH !! InChI=1S/C4H8O2/c1-3-4-6-5-2/h3H,1,4H2,2H3 IC4H7OOH !! InChI=1S/C4H8O2/c1-4(2)3-6-5/h5H,1,3H2,2H3 TC3H6OHCHO !! InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 C4H8O2 !! InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 NC4KET12 !! InChI=1S/C4H8O3/c1-2-4(3-5)7-6/h3-4,6H,2H2,1H3 NC4KET21 !! InChI=1S/C4H8O3/c1-2-4(5)3-7-6/h6H,2-3H2,1H3 NC4KET23 !! InChI=1S/C4H8O3/c1-3(5)4(2)7-6/h4,6H,1-2H3 IC4KETIT !! InChI=1S/C4H8O3/c1-4(2,3-5)7-6/h3,6H,1-2H3 IC4KETII !! InChI=1S/C4H8O3/c1-4(2-5)3-7-6/h2,4,6H,3H2,1H3 NC4KET24 !! InChI=1S/C4H8O3/c1-4(5)2-3-7-6/h6H,2-3H2,1H3 NC4KET13 !! InChI=1S/C4H8O3/c1-4(7-6)2-3-5/h3-4,6H,2H2,1H3 NC4KET14 !! InChI=1S/C4H8O3/c5-3-1-2-4-7-6/h3,6H,1-2,4H2 PC4H9 !! InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 SC4H9 !! InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 TC4H9 !! InChI=1S/C4H9/c1-4(2)3/h1-3H3 IC4H9 !! InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3 PC4H9O !! InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3 SC4H8OH !! InChI=1S/C4H9O/c1-3-4(2)5/h3-5H,1-2H3 PC4H8OH !! InChI=1S/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3 SC4H9O !! InChI=1S/C4H9O/c1-3-4(2)5/h4H,3H2,1-2H3 IC4H9O !! InChI=1S/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 IC4H8OH !! InChI=1S/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 TC4H9O !! InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3 C4H8OOH1-3 !! InChI=1S/C4H9O2/c1-2-3-4-6-5/h2,5H,3-4H2,1H3 PC4H9O2 !! InChI=1S/C4H9O2/c1-2-3-4-6-5/h2-4H2,1H3 C4H8OOH1-2 !! InChI=1S/C4H9O2/c1-2-3-4-6-5/h3,5H,2,4H2,1H3 C4H8OOH1-1 !! InChI=1S/C4H9O2/c1-2-3-4-6-5/h4-5H,2-3H2,1H3 C4H8OOH1-4 !! InChI=1S/C4H9O2/c1-2-3-4-6-5/h5H,1-4H2 C4H8OOH2-3 !! InChI=1S/C4H9O2/c1-3-4(2)6-5/h3-5H,1-2H3 C4H8OOH2-4 !! InChI=1S/C4H9O2/c1-3-4(2)6-5/h4-5H,1,3H2,2H3 C4H8OOH2-1 !! InChI=1S/C4H9O2/c1-3-4(2)6-5/h4-5H,2-3H2,1H3 SC4H9O2 !! InChI=1S/C4H9O2/c1-3-4(2)6-5/h4H,3H2,1-2H3 C4H8OOH2-2 !! InChI=1S/C4H9O2/c1-3-4(2)6-5/h5H,3H2,1-2H3 IC4H8O2H-I !! InChI=1S/C4H9O2/c1-4(2)3-6-5/h4-5H,1,3H2,2H3 IC4H9O2 !! InChI=1S/C4H9O2/c1-4(2)3-6-5/h4H,3H2,1-2H3 IC4H8O2H-T !! InChI=1S/C4H9O2/c1-4(2)3-6-5/h5H,3H2,1-2H3 TC4H9O2 !! InChI=1S/C4H9O2/c1-4(2,3)6-5/h1-3H3 TC4H8O2H-I !! InChI=1S/C4H9O2/c1-4(2,3)6-5/h5H,1H2,2-3H3 C4H8OH-1O2 !! InChI=1S/C4H9O3/c1-2-4(3-5)7-6/h4-5H,2-3H2,1H3 C4H8OH-2O2 !! InChI=1S/C4H9O3/c1-3(5)4(2)7-6/h3-5H,1-2H3 IO2C4H8OH !! InChI=1S/C4H9O3/c1-4(2,3-5)7-6/h5H,3H2,1-2H3 C4H8OOH2-1O2 !! InChI=1S/C4H9O4/c1-2-4(8-6)3-7-5/h4,6H,2-3H2,1H3 C4H8OOH1-2O2 !! InChI=1S/C4H9O4/c1-2-4(8-6)3-7-5/h4-5H,2-3H2,1H3 C4H8OOH2-3O2 !! InChI=1S/C4H9O4/c1-3(7-5)4(2)8-6/h3-5H,1-2H3 TIC4H7Q2-I !! InChI=1S/C4H9O4/c1-4(2,8-6)3-7-5/h5-6H,1,3H2,2H3 IC4H8OOH-TO2 !! InChI=1S/C4H9O4/c1-4(2,8-6)3-7-5/h5H,3H2,1-2H3 TC4H8OOH-IO2 !! InChI=1S/C4H9O4/c1-4(2,8-6)3-7-5/h6H,3H2,1-2H3 IIC4H7Q2-I !! InChI=1S/C4H9O4/c1-4(2-7-5)3-8-6/h2,4-6H,3H2,1H3 IC4H8OOH-IO2 !! InChI=1S/C4H9O4/c1-4(2-7-5)3-8-6/h4-5H,2-3H2,1H3 IIC4H7Q2-T !! InChI=1S/C4H9O4/c1-4(2-7-5)3-8-6/h5-6H,2-3H2,1H3 C4H8OOH2-4O2 !! InChI=1S/C4H9O4/c1-4(8-6)2-3-7-5/h4,6H,2-3H2,1H3 C4H8OOH1-3O2 !! InChI=1S/C4H9O4/c1-4(8-6)2-3-7-5/h4-5H,2-3H2,1H3 C4H8OOH1-4O2 !! InChI=1S/C4H9O4/c5-7-3-1-2-4-8-6/h5H,1-4H2 CC*CCC !! InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3 C*CCCC !! InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3 C5H3O !! InChI=1S/C5H3O/c6-5-3-1-2-4-5/h1,3-4H C5H4O !! InChI=1S/C5H4O/c6-5-3-1-2-4-5/h1-4H C5H5 !! InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H C#CC*CCJ !! InChI=1S/C5H5/c1-3-5-4-2/h1,4-5H,2H2 CJ*CC*CC*O !! InChI=1S/C5H5O/c1-2-3-4-5-6/h1-5H C*CC*CCJ*O !! InChI=1S/C5H5O/c1-2-3-4-5-6/h2-4H,1H2 C5H4OH !! InChI=1S/C5H5O/c6-5-3-1-2-4-5/h1-4,6H C5H5O !! InChI=1S/C5H5O/c6-5-3-1-2-4-5/h1-5H C5H6 !! InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 C5H6-L !! InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3 C5H6O_Olef_1 !! InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2 C5H6O_Olef_2 !! InChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2 C5H5OH !! InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-6H C5H6O2_Olef_2 !! InChI=1S/C5H6O2/c1-2-5(7)3-4-6/h2,4H,1,3H2 C5H6O2_Olef_1 !! InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2 C5H6O2_Olef !! InChI=1S/C5H6O2/c6-7-5-3-1-2-4-5/h1-6H cy(C*CCCJC) !! InChI=1S/C5H7/c1-2-4-5-3-1/h1-2,5H,3-4H2 C5H7 !! InChI=1S/C5H7/c1-2-4-5-3-1/h1-3H,4-5H2 CJ*CCC*C !! InChI=1S/C5H7/c1-3-5-4-2/h1,3-4H,2,5H2 C5H7r_Olef !! InChI=1S/C5H7/c1-3-5-4-2/h1,3-5H,2H3 C*CC*CCJ !! InChI=1S/C5H7/c1-3-5-4-2/h3-5H,1-2H2 !C*CCJC*C !! InChI=1S/C5H7/c1-3-5-4-2/h3-5H,1-2H2 - same as C*CC*CCJ C*CCJCC*O !! InChI=1S/C5H7O/c1-2-3-4-5-6/h2-3,5H,1,4H2 C5H7Or_Olef_1 !! InChI=1S/C5H7O/c1-2-3-4-5-6/h2-4H,1,5H2 C*CCJC*COH !! InChI=1S/C5H7O/c1-2-3-4-5-6/h2-6H,1H2 C5H7Or_Olef !! InChI=1S/C5H7O/c1-2-3-4-5-6/h2H,1,3-4H2 C5H7Or_Olef_4 !! InChI=1S/C5H7O/c1-2-3-4-5-6/h3-5H,1-2H2 C5H7Or_Olef(m6) !! InChI=1S/C5H7O/c1-3-5(6)4-2/h1,3H,4H2,2H3 C5H7Or_Olef_3 !! InChI=1S/C5H7O/c1-3-5(6)4-2/h3-5H,1-2H2 C5H7Or_Olef_6 !! InChI=1S/C5H7O/c1-3-5(6)4-2/h3H,1-2,4H2 C5H7Or_R5 !! InChI=1S/C5H7O/c6-5-3-1-2-4-5/h1-2,5H,3-4H2 C5H7O2r_Olef_3 !! InChI=1S/C5H7O2/c1-2-5(7)3-4-6/h2,4-5H,1,3H2 OC5H7O !! InChI=1S/C5H7O2/c6-4-2-1-3-5(4)7/h4H,1-3H2 C5H7O2r_Olef_1 !! InChI=1S/C5H7O2/c6-4-2-1-3-5-7/h1-2,5H,3-4H2 cy(C*CCCC) !! InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 C*CCC*C !! InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 C*CC*CC !! InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3 C5H8O_Olef_7 !! InChI=1S/C5H8O/c1-2-3-4-5-6/h2,4-6H,1,3H2 C*CCCC*O !! InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 C*CC*CCOH !! InChI=1S/C5H8O/c1-2-3-4-5-6/h2-4,6H,1,5H2 C5H8O_Olef_3 !! InChI=1S/C5H8O/c1-2-3-4-5-6/h2-6H,1H3 C5H8O_Olef_1 !! InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3 C5H8O_Olef_6 !! InChI=1S/C5H8O/c1-3-4-5(2)6/h3,6H,1-2,4H2 C5H8O_Olef_5 !! InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4,6H,1H2,2H3 C5H8O2_Olef !! InChI=1S/C5H8O2/c1-2-3-4-5-7-6/h2,4-6H,1,3H2 C*CC*CCOOH !! InChI=1S/C5H8O2/c1-2-3-4-5-7-6/h2-4,6H,1,5H2 C*CC(OOH)C*C !! InChI=1S/C5H8O2/c1-3-5(4-2)7-6/h3-6H,1-2H2 C5H8O2_R5 !! InChI=1S/C5H8O2/c6-7-5-3-1-2-4-5/h1-2,5-6H,3-4H2 C5H8O3_Olef_3 !! InChI=1S/C5H8O3/c1-2-5(8-7)3-4-6/h2,4-5,7H,1,3H2 C5H8O3_Olef_1 !! InChI=1S/C5H8O3/c6-4-2-1-3-5-8-7/h1,3-4,7H,2,5H2 cy(CJCCCC) !! InChI=1S/C5H9/c1-2-4-5-3-1/h1H,2-5H2 C5H9r_Olef_2 !! InChI=1S/C5H9/c1-3-5-4-2/h1,3H,4-5H2,2H3 C*CCJCC !! InChI=1S/C5H9/c1-3-5-4-2/h3,5H,1,4H2,2H3 C*CCCJC !! InChI=1S/C5H9/c1-3-5-4-2/h3-4H,1,5H2,2H3 CC*CCJC !! InChI=1S/C5H9/c1-3-5-4-2/h3-5H,1-2H3 C*CCCCJ !! InChI=1S/C5H9/c1-3-5-4-2/h3H,1-2,4-5H2 CC*CCCJ !! InChI=1S/C5H9/c1-3-5-4-2/h4-5H,1,3H2,2H3 C5H9Or_Olef !! InChI=1S/C5H9O/c1-3-4-5(2)6/h1,3,5-6H,4H2,2H3 TC4H8CHO !! InChI=1S/C5H9O/c1-3-5(2)4-6/h4-5H,2-3H2,1H3 C5H9O2r_Olef_7 !! InChI=1S/C5H9O2/c1-2-3-4-5-7-6/h1-2,6H,3-5H2 C5H9O2r_Olef !! InChI=1S/C5H9O2/c1-2-3-4-5-7-6/h2,5-6H,1,3-4H2 C5H9O2r_Olef_5 !! InChI=1S/C5H9O2/c1-2-3-4-5-7-6/h3-4,6H,1-2,5H2 C5H9O2r_Olef_4 !! InChI=1S/C5H9O2/c1-2-3-4-5-7-6/h3-6H,2H2,1H3 C5H9O2r_Olef_1 !! InChI=1S/C5H9O2/c1-3-4-5(2)7-6/h1,3,5-6H,4H2,2H3 C5H9O2r_Olef_2 !! InChI=1S/C5H9O2/c1-3-5(4-2)7-6/h1,3,5-6H,4H2,2H3 C5H9O2r_Olef_8 !! InChI=1S/C5H9O2/c1-3-5(4-2)7-6/h3,5-6H,1-2,4H2 O2C4H8CHO !! InChI=1S/C5H9O3/c6-4-2-1-3-5-8-7/h4H,1-3,5H2 O2HC4H8CO !! InChI=1S/C5H9O3/c6-4-2-1-3-5-8-7/h7H,1-3,5H2 cy(C*CCCCC) !! InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 - C6H10Z#6 C6H10_Olef_1 !! InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3 C6H10_Olef_3 !! InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3 C6H10 !! InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 C6H10_Olef_6 !! InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3 C*cy(CCCCC) !! InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2 C6H10_R5 !! InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3 Ccy(CCC*CC) !! InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3 C6H10O_Olef_4 !! InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2,4-5,7H,1,3,6H2 C*CCCCC*O !! InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2,6H,1,3-5H2 - C6H10OAZ C6H10O_Olef_6 !! InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3 C6H10O_Olef_9 !! InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3 C6H10O_Olef_11 !! InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 C*CCCcy(COC) !! InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2 C6H10O_Olef_22 !! InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h3-4,6H,2,5H2,1H3 C6H10O_Olef_14 !! InChI=1S/C6H10O/c1-2-3-6-4-5-7-6/h2,6H,1,3-5H2 epoxy12cy6 !! InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 - C6H10#6O#3 epoxy14cy6 !! InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2 - C6H10#6O#5 C6H10O_Olef_25 !! InChI=1S/C6H10O/c1-2-6-4-3-5-7-6/h2,6H,1,3-5H2 C6H10O_Olef_17 !! InChI=1S/C6H10O/c1-2-6-4-3-5-7-6/h3-4,6H,2,5H2,1H3 C6H10O_Olef_1 !! InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3 C*CCCC(*O)C !! InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3 C6H10O_Olef_2 !! InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3 C6H10O_Olef_3 !! InChI=1S/C6H10O/c1-3-4-6-5(2)7-6/h3,5-6H,1,4H2,2H3 C6H10O_Olef_12 !! InChI=1S/C6H10O/c1-3-5-6(4-2)7-5/h3,5-6H,1,4H2,2H3 C6H10O_Olef !! InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3 C6H10O_Olef_(m7) !! InChI=1S/C6H10O/c1-3-6-4-5(2)7-6/h3,5-6H,1,4H2,2H3 O*cy(CCCCCC) !! InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 - C6H10O#6K C6H10O2_Olef_5 !! InChI=1S/C6H10O2/c1-2-3-4-5-6-8-7/h2,4-5,7H,1,3,6H2 C6H10O2_Olef_15 !! InChI=1S/C6H10O2/c1-2-3-4-5-6-8-7/h2-5,7H,6H2,1H3 C6H10O2_Olef_2 !! InChI=1S/C6H10O2/c1-3-4-5-6(2)8-7/h3-7H,1H2,2H3 C6H10O2_Olef_10 !! InChI=1S/C6H10O2/c1-3-5-6(4-2)8-7/h3-4,6-7H,1-2,5H2 C6H10O2_Olef_8 !! InChI=1S/C6H10O2/c1-3-5-6(4-2)8-7/h3-7H,2H2,1H3 C6H10O2_Olef_3 !! InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3,5,7H,1,4H2,2H3 CC(OH)CC*CC*O !! InChI=1S/C6H10O2/c1-6(8)4-2-3-5-7/h2-3,5-6,8H,4H2,1H3 C6H10O3_Olef_15 !! InChI=1S/C6H10O3/c1-2-3-4-6(7)5-9-8/h3-4,8H,2,5H2,1H3 C6H10O3_Olef_18 !! InChI=1S/C6H10O3/c1-2-6(7)4-3-5-9-8/h2,8H,1,3-5H2 C6H10O3_Olef_7 !! InChI=1S/C6H10O3/c1-2-6(7)4-3-5-9-8/h3-4,8H,2,5H2,1H3 C6H10O3_Olef_12 !! InChI=1S/C6H10O3/c1-2-6(9-8)4-3-5-7/h3-6,8H,2H2,1H3 C6H10O3_Olef_10 !! InChI=1S/C6H10O3/c1-3-5(7)6(4-2)9-8/h3,6,8H,1,4H2,2H3 C6H10O3_Olef_2 !! InChI=1S/C6H10O3/c1-3-6(7)4-5(2)9-8/h3,5,8H,1,4H2,2H3 C6H10O3_Olef_4 !! InChI=1S/C6H10O3/c1-6(9-8)4-2-3-5-7/h2-3,5-6,8H,4H2,1H3 C6H10O3_Olef_17 !! InChI=1S/C6H10O3/c7-5-3-1-2-4-6-9-8/h1,3,5,8H,2,4,6H2 cy(CJCCCCC) !! InChI=1S/C6H11/c1-2-4-6-5-3-1/h1H,2-6H2 - RC1C6H11#6 C6H11r_Olef_1 !! InChI=1S/C6H11/c1-3-5-6-4-2/h3,5-6H,4H2,1-2H3 C*CCJCCC !! InChI=1S/C6H11/c1-3-5-6-4-2/h3,5H,1,4,6H2,2H3 C6H11r_Olef !! InChI=1S/C6H11/c1-3-5-6-4-2/h3,6H,1,4-5H2,2H3 C6H11 !! InChI=1S/C6H11/c1-3-5-6-4-2/h3-4H,1,5-6H2,2H3 C6H11r_Olef_2 !! InChI=1S/C6H11/c1-3-5-6-4-2/h3-5H,6H2,1-2H3 C*CCCCCJ !! InChI=1S/C6H11/c1-3-5-6-4-2/h3H,1-2,4-6H2 C6H11r_Olef_4 !! InChI=1S/C6H11/c1-3-5-6-4-2/h4,6H,1,3,5H2,2H3 C6H11r_Olef_7 !! InChI=1S/C6H11/c1-3-5-6-4-2/h5-6H,1,3-4H2,2H3 C*CC(C)CCJ !! InChI=1S/C6H11/c1-4-6(3)5-2/h4,6H,1-2,5H2,3H3 CJcy(CCCC)C !! InChI=1S/C6H11/c1-5-3-4-6(5)2/h5-6H,1,3-4H2,2H3 Ccy(CCCJCC) !! InChI=1S/C6H11/c1-6-4-2-3-5-6/h2,6H,3-5H2,1H3 Ccy(CCJCCC) !! InChI=1S/C6H11/c1-6-4-2-3-5-6/h4,6H,2-3,5H2,1H3 CJcy(CCCCC) !! InChI=1S/C6H11/c1-6-4-2-3-5-6/h6H,1-5H2 C6H11Or_Olef_55 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2,4,7H,1,3,5-6H2 C6H11Or_Olef_48 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2,4-5,7H,3,6H2,1H3 C*CCCCJCOH !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2,5,7H,1,3-4,6H2 C6H11Or_Olef_49 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2,5-7H,3-4H2,1H3 C6H11Or_Olef_33 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2,6-7H,1,3-5H2 C6H11Or_Olef_35 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-3,5,7H,4,6H2,1H3 C6H11Or_Olef_37 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-3,6-7H,4-5H2,1H3 C6H11Or_Olef_32 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-3,7H,1,4-6H2 C6H11Or_Olef_34 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-4,7H,5-6H2,1H3 C6H11Or_Olef_54 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h3,5-7H,2,4H2,1H3 C6H11Or_Olef_40 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h3-4,6-7H,2,5H2,1H3 C6H11Or_Olef_42 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h3-4,7H,1-2,5-6H2 C6H11Or_Olef_39 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h3-5,7H,2,6H2,1H3 C6H11Or_Olef_44 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h4-5,7H,1-3,6H2 CCCC*CCOJ !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h4-5H,2-3,6H2,1H3 C6H11Or_Olef_46 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h4-7H,2-3H2,1H3 C6H11Or_Olef_52 !! InChI=1S/C6H11O/c1-2-3-4-5-6-7/h5-7H,1-4H2 C6H11Or_Olef_25 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3,5,7H,4H2,1-2H3 C6H11Or_Olef_31 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3,5-7H,1,4H2,2H3 C6H11Or_Olef_1 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3,6-7H,1-2,4-5H2 C6H11Or_Olef_4 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3,7H,1,4-5H2,2H3 C6H11Or_Olef_26 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3,7H,2,4-5H2,1H3 C6H11Or_Olef_3 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3-4,6-7H,1,5H2,2H3 C6H11Or_Olef_13 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3-4,6-7H,2,5H2,1H3 C6H11Or_Olef_7 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3-4,7H,5H2,1-2H3 C6H11Or_Olef_5 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h3-7H,1-2H3 C6H11Or_Olef_28 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h4,7H,2-3,5H2,1H3 C6H11Or_Olef_14 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h4-5,7H,3H2,1-2H3 C6H11Or_Olef_18 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h4-7H,1,3H2,2H3 C6H11Or_Olef_16 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h4-7H,2-3H2,1H3 C6H11Or_Olef_22 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h5,7H,1,3-4H2,2H3 C6H11Or_Olef_23 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h5,7H,2-4H2,1H3 C6H11Or_Olef_27 !! InChI=1S/C6H11O/c1-3-4-5-6(2)7/h7H,1-5H2 C*CC(OJ)CCC !! InChI=1S/C6H11O/c1-3-5-6(7)4-2/h4,6H,2-3,5H2,1H3 C*CCCJCCP !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h2,4,7H,1,3,5-6H2 C*CCCCJCP !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h2,5,7H,1,3-4,6H2 C*CCJCCCP !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h2-3,7H,1,4-6H2 C*CCCCCOOJ !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h2H,1,3-6H2 C6H11O2r_20 !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h3-5,7H,2,6H2,1H3 C6H11O2r_18 !! InChI=1S/C6H11O2/c1-2-3-4-5-6-8-7/h4-5H,2-3,6H2,1H3 C6H11O2r_3 !! InChI=1S/C6H11O2/c1-3-4-5-6(2)8-7/h3,5-7H,1,4H2,2H3 C6H11O2r_1 !! InChI=1S/C6H11O2/c1-3-4-5-6(2)8-7/h3,6-7H,1-2,4-5H2 C6H11O2r_1(m2) !! InChI=1S/C6H11O2/c1-3-4-5-6(2)8-7/h3,6H,1,4-5H2,2H3 C6H11O2r_4(m3) !! InChI=1S/C6H11O2/c1-3-4-5-6(2)8-7/h3-4,6-7H,1,5H2,2H3 C6H11O2r_14 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h3,5-7H,1,4H2,2H3 C6H11O2r_15 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h3,6-7H,1-2,4-5H2 C6H11O2r_9 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h3,6H,1,4-5H2,2H3 C6H11O2r_13 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h3-4,6-7H,1,5H2,2H3 C6H11O2r_22 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h3-4,6-7H,2,5H2,1H3 C6H11O2r_23 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h4,6-7H,1-3,5H2 C6H11O2r_16 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h4,6H,2-3,5H2,1H3 C6H11O2r_24 !! InChI=1S/C6H11O2/c1-3-5-6(4-2)8-7/h4-7H,2-3H2,1H3 C6H11O2r_4 !! InChI=1S/C6H11O2/c1-3-6(8)4-5(2)7/h3,5-7H,1,4H2,2H3 C6H11O2r_R5_2 !! InChI=1S/C6H11O2/c1-5-2-3-6(4-5)8-7/h2,5-7H,3-4H2,1H3 C6H11O2r_R5_8 !! InChI=1S/C6H11O2/c1-5-2-3-6(4-5)8-7/h5-6H,2-4H2,1H3 C6H11O2r_R5_7 !! InChI=1S/C6H11O2/c1-5-2-3-6(4-5)8-7/h6-7H,2-4H2,1H3 CC(OH)CC*CCOJ !! InChI=1S/C6H11O2/c1-6(8)4-2-3-5-7/h2-3,6,8H,4-5H2,1H3 C6H11O2r_R5_11 !! InChI=1S/C6H11O2/c7-8-5-6-3-1-2-4-6/h3,6-7H,1-2,4-5H2 C(OOJ)cy(CCCCC) !! InChI=1S/C6H11O2/c7-8-5-6-3-1-2-4-6/h6H,1-5H2 HOOcy(CCCCJCC) !! InChI=1S/C6H11O2/c7-8-6-4-2-1-3-5-6/h1,6-7H,2-5H2 - RC9C6H11O2#6P HOOcy(CCCJCCC) !! InChI=1S/C6H11O2/c7-8-6-4-2-1-3-5-6/h2,6-7H,1,3-5H2 - RC5C6H11O2#6P HOOcy(CJCCCCC) !! InChI=1S/C6H11O2/c7-8-6-4-2-1-3-5-6/h4,6-7H,1-3,5H2 - RC3C6H11O2#6P JOOcy(CCCCCC) !! InChI=1S/C6H11O2/c7-8-6-4-2-1-3-5-6/h6H,1-5H2 - RC2C6H11O2#6U HOOcy(CCJCCCC) !! InChI=1S/C6H11O2/c7-8-6-4-2-1-3-5-6/h7H,1-5H2 - RC4C6H11O2#6P C6H11O3r_7 !! InChI=1S/C6H11O3/c1-2-3-4-6(5-7)9-8/h2,6,8H,1,3-5H2 C6H11O3r_5 !! InChI=1S/C6H11O3/c1-2-3-4-6(5-7)9-8/h2,6-7H,1,3-5H2 C6H11O3r_32 !! InChI=1S/C6H11O3/c1-2-3-4-6(5-7)9-8/h3-4,6,8H,2,5H2,1H3 C6H11O3r_1 !! InChI=1S/C6H11O3/c1-2-3-4-6(7)5-9-8/h2,6,8H,1,3-5H2 C6H11O3r_3 !! InChI=1S/C6H11O3/c1-2-3-4-6(7)5-9-8/h2,6-7H,1,3-5H2 C6H11O3r_38 !! InChI=1S/C6H11O3/c1-2-3-4-6(7)5-9-8/h3-4,6,8H,2,5H2,1H3 C6H11O3r_47 !! InChI=1S/C6H11O3/c1-2-6(7)4-3-5-9-8/h2,6,8H,1,3-5H2 C6H11O3r_19 !! InChI=1S/C6H11O3/c1-2-6(7)4-3-5-9-8/h3-4,6,8H,2,5H2,1H3 C6H11O3r_46 !! InChI=1S/C6H11O3/c1-2-6(9-8)4-3-5-7/h2,6,8H,1,3-5H2 C6H11O3r_28 !! InChI=1S/C6H11O3/c1-2-6(9-8)4-3-5-7/h3-4,6,8H,2,5H2,1H3 C6H11O3r_20 !! InChI=1S/C6H11O3/c1-3-5(7)6(4-2)9-8/h3,5-6,8H,1,4H2,2H3 C6H11O3r_23 !! InChI=1S/C6H11O3/c1-3-5(7)6(4-2)9-8/h4-6,8H,2-3H2,1H3 C6H11O3r_7(m5) !! InChI=1S/C6H11O3/c1-3-6(7)4-5(2)9-8/h3,5-6,8H,1,4H2,2H3 C6H11O3r_5(m0) !! InChI=1S/C6H11O3/c1-3-6(9-8)4-5(2)7/h3,5-6,8H,1,4H2,2H3 C6H11O3r_13 !! InChI=1S/C6H11O3/c1-6(7)4-2-3-5-9-8/h2-3,6,8H,4-5H2,1H3 C6H11O3r_10 !! InChI=1S/C6H11O3/c1-6(9-8)4-2-3-5-7/h2-3,6,8H,4-5H2,1H3 C6H11O3r_40 !! InChI=1S/C6H11O3/c7-5-3-1-2-4-6-9-8/h1,3,8H,2,4-6H2 C6H11O3r_43 !! InChI=1S/C6H11O3/c7-5-3-1-2-4-6-9-8/h2,4,8H,1,3,5-6H2 C6H12O2_Olef_1 !! InChI=1S/C6H12O2/c1-2-3-4-5-6-8-7/h4-5,7H,2-3,6H2,1H3 C6H12O2_Olef_2 !! InChI=1S/C6H12O2/c1-3-5-6(4-2)8-7/h4,6-7H,2-3,5H2,1H3 C6H12O3_Olef !! InChI=1S/C6H12O3/c1-3-6(9-8)4-5(2)7/h3,5-8H,1,4H2,2H3 C6H12O3_Olef_2 !! InChI=1S/C6H12O3/c1-6(7)4-2-3-5-9-8/h2-3,6-8H,4-5H2,1H3 C6H12O4_Olef_18 !! InChI=1S/C6H12O4/c1-2-3-4-6(10-8)5-9-7/h3-4,6-8H,2,5H2,1H3 C6H12O4_Olef_20 !! InChI=1S/C6H12O4/c1-2-6(10-8)4-3-5-9-7/h2,6-8H,1,3-5H2 C6H12O4_Olef_15 !! InChI=1S/C6H12O4/c1-2-6(10-8)4-3-5-9-7/h3-4,6-8H,2,5H2,1H3 C6H12O4_Olef_12 !! InChI=1S/C6H12O4/c1-3-5(9-7)6(4-2)10-8/h3,5-8H,1,4H2,2H3 C6H12O4_Olef_4 !! InChI=1S/C6H12O4/c1-3-6(10-8)4-5(2)9-7/h3,5-8H,1,4H2,2H3 C6H12O4_Olef_2 !! InChI=1S/C6H12O4/c1-6(10-8)4-2-3-5-9-7/h2-3,6-8H,4-5H2,1H3 C6H12O4_Olef_23 !! InChI=1S/C6H12O4/c7-9-5-3-1-2-4-6-10-8/h1,3,7-8H,2,4-6H2 C6H13O4r_2 !! InChI=1S/C6H13O4/c1-2-3-4-6(10-8)5-9-7/h6-7H,2-5H2,1H3 C6H13O4r_7 !! InChI=1S/C6H13O4/c1-2-3-6(10-8)4-5-9-7/h6,8H,2-5H2,1H3 C6H13O4r_1 !! InChI=1S/C6H13O4/c1-2-3-6(10-8)4-5-9-7/h6-7H,2-5H2,1H3 C6H13O4r_6 !! InChI=1S/C6H13O4/c1-3-4-6(10-8)5(2)9-7/h5-6,8H,3-4H2,1-2H3 C6H2 !! InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H C6H3 !! InChI=1S/C6H3/c1-3-5-6-4-2/h1-3H P-C6H3O2 !! InChI=1S/C6H3O2/c7-5-1-2-6(8)4-3-5/h1-3H C-C6H4 !! InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H L-C6H4 !! InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H P-C6H4O2 !! InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H O-C6H4O2 !! InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H5 !! InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H C6H4OH !! InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-2,4-5,7H C6H5O !! InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H P-OC6H5OJ !! InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-5H OC6H4OH !! InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-4,7H O-OC6H5OJ !! InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-5H C6H5OO !! InChI=1S/C6H5O2/c7-8-6-4-2-1-3-5-6/h1-5H C6H6 !! InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H fulvene !! InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2 C6H5OH !! InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H C6H5OOH !! InChI=1S/C6H6O2/c7-8-6-4-2-1-3-5-6/h1-5,7H cy(C*CC*CCJC) !! InChI=1S/C6H7/c1-2-4-6-5-3-1/h1-5H,6H2 cy(CJC*CcyCCC) !! InChI=1S/C6H7/c1-2-5-4-6(5)3-1/h1-3,5-6H,4H2 C*cy(CCJCC*C) !! InChI=1S/C6H7/c1-6-4-2-3-5-6/h2,4-5H,1,3H2 C*cy(CCJC*CC) !! InChI=1S/C6H7/c1-6-4-2-3-5-6/h2-4H,1,5H2 Ccy(CJC*CC*C) !! InChI=1S/C6H7/c1-6-4-2-3-5-6/h2-5H,1H3 CJcy(CC*CC*C) !! InChI=1S/C6H7/c1-6-4-2-3-5-6/h2-6H,1H2 C6H7Or_Olef_1 !! InChI=1S/C6H7O/c1-2-3-4-5-6-7/h2,4-5H,1,3H2 C*CC*CCCJ*O !! InChI=1S/C6H7O/c1-2-3-4-5-6-7/h2-4H,1,5H2 C6H7Or_Olef !! InChI=1S/C6H7O/c1-2-3-4-5-6-7/h2-5H,1H3 C6H7O2r_R5_2 !! InChI=1S/C6H7O2/c1-5-2-3-6(4-5)8-7/h2-3,6H,1,4H2 C6H7O2r_Olef_5 !! InChI=1S/C6H7O2/c1-5-2-3-6(4-5)8-7/h2-4,6H,1H3 C6H7O2r_R5_1 !! InChI=1S/C6H7O2/c1-5-3-2-4-6(5)8-7/h2,4,6H,1,3H2 C6H7O2r_R5 !! InChI=1S/C6H7O2/c1-5-3-2-4-6(5)8-7/h2-3,6H,1,4H2 C6H7O2r_Olef_4 !! InChI=1S/C6H7O2/c1-5-3-2-4-6(5)8-7/h2-4,6H,1H3 C6H7O2r_Olef_6 !! InChI=1S/C6H7O2/c1-6(8-7)4-2-3-5-6/h2-5H,1H3 C6H7O2r_Olef !! InChI=1S/C6H7O2/c7-8-5-6-3-1-2-4-6/h1,3-4H,2,5H2 C6H7O2r_Olef_7 !! InChI=1S/C6H7O2/c7-8-5-6-3-1-2-4-6/h1-3H,4-5H2 C6H7O2r_Olef_3 !! InChI=1S/C6H7O2/c7-8-5-6-3-1-2-4-6/h1-4,6H,5H2 C6H7O2r_Olef_2 !! InChI=1S/C6H7O2/c7-8-6-4-2-1-3-5-6/h1-4,6H,5H2 C6H7O2r_Olef_1 !! InChI=1S/C6H7O2/c7-8-6-4-2-1-3-5-6/h2-6H,1H2 cy(C*CCC*CC) !! InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 cy(C*CC*CCC) !! InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 C#CCCC*C !! InChI=1S/C6H8/c1-3-5-6-4-2/h1,4H,2,5-6H2 C*C*CCC*C !! InChI=1S/C6H8/c1-3-5-6-4-2/h3,6H,1-2,5H2 C*CC*CC*C !! InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2 Ccy(C*CCC*C) !! InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4-5H,3H2,1H3 C*cy(CC*CCC) !! InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2 C*cy(CCC*CC) !! InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-3H,1,4-5H2 Ccy(C*CC*CC) !! InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3 Ccy(CC*CC*C) !! InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-6H,1H3 C6H8O_Olef_15 !! InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2,4-6H,1,3H2 C*CC*CCC*O !! InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-4,6H,1,5H2 C6H8O_Olef_9 !! InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3 C6H8O_Olef_7 !! InChI=1S/C6H8O/c1-2-3-4-6-5-7-6/h2-4,6H,1,5H2 C6H8O_Olef_2 !! InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h2-4,6H,1,5H2 C6H8O_Olef_18 !! InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3-5H,1H2,2H3 C6H8O_Olef !! InChI=1S/C6H8O/c1-3-5-6(4-2)7-5/h3-6H,1-2H2 C*CC(*O)CC*C !! InChI=1S/C6H8O/c1-3-5-6(7)4-2/h3-4H,1-2,5H2 C6H8O_Olef_14 !! InChI=1S/C6H8O/c1-3-5-6(7)4-2/h3-5H,2H2,1H3 C6H8O2_Olef_1 !! InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3 C6H8O3_Olef_4 !! InChI=1S/C6H8O3/c1-2-3-4-6(5-7)9-8/h2-6,8H,1H2 C6H8O3_Olef_1 !! InChI=1S/C6H8O3/c1-2-6(7)4-3-5-9-8/h2-4,8H,1,5H2 C6H8O3_Olef_10 !! InChI=1S/C6H8O3/c1-2-6(9-8)4-3-5-7/h2-6,8H,1H2 C6H8O3_Olef_3 !! InChI=1S/C6H8O3/c1-3-5(7)6(4-2)9-8/h3-4,6,8H,1-2H2 cy(C*CCCJCC) !! InChI=1S/C6H9/c1-2-4-6-5-3-1/h1-2,5H,3-4,6H2 cy(C*CCJCCC) !! InChI=1S/C6H9/c1-2-4-6-5-3-1/h1-3H,4-6H2 CJ*CCCC*C !! InChI=1S/C6H9/c1-3-5-6-4-2/h1,3-4H,2,5-6H2 C6H9r_Olef !! InChI=1S/C6H9/c1-3-5-6-4-2/h3,5-6H,1-2,4H2 C6H9-A !! InChI=1S/C6H9/c1-3-5-6-4-2/h3-5H,1-2,6H2 C*CCJC*CC !! InChI=1S/C6H9/c1-3-5-6-4-2/h3-6H,1H2,2H3 C*CJCCC*C !! InChI=1S/C6H9/c1-3-5-6-4-2/h3H,1-2,5-6H2 CJcy(CC*CCC) !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2,4,6H,1,3,5H2 C6H9r_R5_5 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2,4-6H,3H2,1H3 C6H9r_R5_1 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2,4H,3,5H2,1H3 C6H9r_R5 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2,5H,3-4H2,1H3 CJcy(CCC*CC) !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2-3,6H,1,4-5H2 C6H9r_R5_2 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3 Ccy(CCJC*CC) !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2-4,6H,5H2,1H3 C6H9r_R5_7 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h2H,1,3-5H2 C6H9r_R5_10 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h4-5H,2-3H2,1H3 C6H9r_R5_9 !! InChI=1S/C6H9/c1-6-4-2-3-5-6/h4H,1-3,5H2 C*C(CJ)CC*C !! InChI=1S/C6H9/c1-4-5-6(2)3/h4H,1-3,5H2 CJ*C(C)CC*C !! InChI=1S/C6H9/c1-4-5-6(2)3/h2,4H,1,5H2,3H3 C*CCC*CJC !! InChI=1S/C6H9/c1-3-5-6-4-2/h3,6H,1,5H2,2H3 C6H9Or_Olef_18 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2,4-5H,1,3,6H2 C6H9Or_Olef !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2,4-7H,1,3H2 C6H9Or_Olef_2 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2-3H,4-5H2,1H3 C6H9Or_Olef_9 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2-5H,6H2,1H3 C6H9Or_Olef_6 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2H,1,3-5H2 C6H9Or_Olef_3 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h3-4H,2,5H2,1H3 C6H9Or_Olef_5 !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h4-5H,2-3H2,1H3 C6H9Or_Olef_22 !! InChI=1S/C6H9O/c1-3-4-5-6(2)7/h3-6H,1H2,2H3 C6H9Or_Olef_12 !! InChI=1S/C6H9O/c1-3-5-6(7)4-2/h3-4,6H,1-2,5H2 C6H9Or_Olef_13 !! InChI=1S/C6H9O/c1-3-5-6(7)4-2/h3-6H,2H2,1H3 C6H9O2r_Olef !! InChI=1S/C6H9O2/c1-2-3-4-5-6-8-7/h2,4-5H,1,3,6H2 CPC*CCJC*C !! InChI=1S/C6H9O2/c1-2-3-4-5-6-8-7/h2-5,7H,1,6H2 C6H9O2r_Olef_11 !! InChI=1S/C6H9O2/c1-2-3-4-5-6-8-7/h2-5H,6H2,1H3 C6H9O2r_Olef_14 !! InChI=1S/C6H9O2/c1-2-3-4-6(8)5-7/h3-4H,2,5H2,1H3 C6H9O2r_Olef(m1) !! InChI=1S/C6H9O2/c1-2-6(8)4-3-5-7/h2H,1,3-5H2 C6H9O2r_Olef_7 !! InChI=1S/C6H9O2/c1-2-6(8)4-3-5-7/h3-4H,2,5H2,1H3 C6H9O2r_Olef_12 !! InChI=1S/C6H9O2/c1-2-6(8)4-3-5-7/h3-6H,2H2,1H3 C6H9O2r_Olef_4 !! InChI=1S/C6H9O2/c1-3-4-5-6(2)8-7/h3-6H,1H2,2H3 C6H9O2r_Olef_18 !! InChI=1S/C6H9O2/c1-3-4-5-6(2)8-7/h3-7H,1-2H2 C6H9O2r_Olef_10 !! InChI=1S/C6H9O2/c1-3-5(7)6(8)4-2/h3,6H,1,4H2,2H3 C6H9O2r_Olef_15 !! InChI=1S/C6H9O2/c1-3-5-6(4-2)8-7/h3-4,6H,1-2,5H2 C6H9O2r_Olef_6 !! InChI=1S/C6H9O2/c1-3-5-6(4-2)8-7/h3-6H,2H2,1H3 C6H9O2r_Olef_16 !! InChI=1S/C6H9O2/c1-3-5-6(4-2)8-7/h3-7H,1-2H2 C6H9O2r_Olef_2 !! InChI=1S/C6H9O2/c1-3-6(8)4-5(2)7/h3,5H,1,4H2,2H3 C6H9O2r_R5_1 !! InChI=1S/C6H9O2/c1-5-2-3-6(4-5)8-7/h2-3,5-6H,4H2,1H3 C6H9O2r_R5_2 !! InChI=1S/C6H9O2/c1-5-2-3-6(4-5)8-7/h2-3,6-7H,4H2,1H3 C6H9O2r_R5 !! InChI=1S/C6H9O2/c1-5-3-2-4-6(5)8-7/h2,4-6H,3H2,1H3 C6H9O2r_R5_3 !! InChI=1S/C6H9O2/c1-5-3-2-4-6(5)8-7/h2,4-7H,1,3H2 C6H9O2r_R5_4 !! InChI=1S/C6H9O2/c1-5-3-2-4-6(5)8-7/h2-7H,1H3 C6H9O2r_Olef(m4) !! InChI=1S/C6H9O2/c1-6(8)4-2-3-5-7/h2-3,5-6H,4H2,1H3 C6H9O2r_Olef_17 !! InChI=1S/C6H9O2/c7-5-3-1-2-4-6-8/h1,3,5H,2,4,6H2 COOJcy(CCC*CC) !! InChI=1S/C6H9O2/c7-8-5-6-3-1-2-4-6/h1-2,6H,3-5H2 CPcy(CCJC*CC) !! InChI=1S/C6H9O2/c7-8-5-6-3-1-2-4-6/h1-3,6-7H,4-5H2 JOOcy(CCC*CCC) !! InChI=1S/C6H9O2/c7-8-6-4-2-1-3-5-6/h1-2,6H,3-5H2 HOOcy(CCC*CCJC) !! InChI=1S/C6H9O2/c7-8-6-4-2-1-3-5-6/h1-3,6-7H,4-5H2 C6H9O2r_R6 !! InChI=1S/C6H9O2/c7-8-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2 C6H9O2r_R6_1 !! InChI=1S/C6H9O2/c7-8-6-4-2-1-3-5-6/h2-4,6-7H,1,5H2 C6H9O4r_Olef_13 !! InChI=1S/C6H9O4/c1-2-3-4-6(10-8)5-9-7/h2-4,6-7H,1,5H2 C6H9O4r_1 !! InChI=1S/C6H9O4/c1-2-5(8)3-6(4-7)10-9/h4,6H,2-3H2,1H3 C6H9O4r_3 !! InChI=1S/C6H9O4/c1-2-5(8)6(10-9)3-4-7/h4,6H,2-3H2,1H3 C6H9O4r_Olef_7 !! InChI=1S/C6H9O4/c1-2-6(10-8)4-3-5-9-7/h2-4,6,8H,1,5H2 C6H9O4r_Olef_10 !! InChI=1S/C6H9O4/c1-2-6(10-8)4-3-5-9-7/h2-4,6-7H,1,5H2 C6H9O4r_Olef_1 !! InChI=1S/C6H9O4/c1-3-5(9-7)6(4-2)10-8/h3-7H,1-2H2 C6H9O4r_Olef_17 !! InChI=1S/C6H9O4/c7-9-5-3-1-2-4-6-10-8/h1-4,7H,5-6H2 C7H10_R5_2 !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h2,5H,1,3-4,6H2 C7H10_R5_11 !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h2-3,5,7H,1,4,6H2 C7H10_R5_6 !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h2-3,5H,4,6H2,1H3 C*Ccy(CCC*CC) !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h2-4,7H,1,5-6H2 C7H10_R5_10 !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h2-4H,5-6H2,1H3 CCcyC*CCC*C !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h3,5-6H,2,4H2,1H3 CCcyC*CC*CC !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h3-5H,2,6H2,1H3 CCcyCC*CC*C !! InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h3-7H,2H2,1H3 C7H10_R5_5 !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h1-5H2 Ccy(C*CC(C)*CC) !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h3,5H,4H2,1-2H3 C7H10_R5_15 !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h3-4,7H,1,5H2,2H3 Ccy(C*CC*C(C)C) !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h3-4H,5H2,1-2H3 Ccy(CC*C(C)C*C) !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h3-6H,1-2H3 C7H10_R5_13 !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h4H,1,3,5H2,2H3 C7H10_R5_4 !! InChI=1S/C7H10/c1-6-3-4-7(2)5-6/h5H,1,3-4H2,2H3 C7H10_R5_1 !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h1-5H2 C7H10_R5_8 !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h3,5,7H,1,4H2,2H3 C7H10_R5_9 !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h3-4,7H,1,5H2,2H3 Ccy(C*C(C)C*CC) !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h3-4H,5H2,1-2H3 Ccy(CC(C)*CC*C) !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h3-6H,1-2H3 Ccy(C*CCC*C(C)) !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h4-5H,3H2,1-2H3 C7H10_R5_3 !! InChI=1S/C7H10/c1-6-4-3-5-7(6)2/h5H,1,3-4H2,2H3 Ccy(C(C)C*CC*C) !! InChI=1S/C7H10/c1-7(2)5-3-4-6-7/h3-6H,1-2H3 Ccy(C*CC*CCC) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3 Ccy(C*CCC*CC) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3 C*cy(CCC*CCC) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3H,1,4-6H2 Ccy(CC*CC*CC) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-5,7H,6H2,1H3 Ccy(C*CCCC*C) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3 C7H10_R6 !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5H,1-2,4,6H2 Ccy(CC*CCC*C) !! InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3-7H,2H2,1H3 C7H11r_R5_41 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2,5,7H,1,3-4,6H2 C7H11r_R5_55 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2,5H,3-4,6H2,1H3 C7H11r_R5_32 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2-3,5,7H,4,6H2,1H3 C7H11r_R5_19 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2-3,7H,1,4-6H2 C7H11r_R5_13 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2-3H,4-6H2,1H3 C7H11r_R5_35 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2-4,7H,5-6H2,1H3 C7H11r_R5_2 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h2H,1,3-6H2 C7H11r_R5_33 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3,5,7H,1-2,4,6H2 C7H11r_R5_74 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3,5-7H,2,4H2,1H3 C7H11r_R5_7 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3,5H,2,4,6H2,1H3 C7H11r_R5_37 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3,6H,2,4-5H2,1H3 C7H11r_R5_36 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3-4,7H,1-2,5-6H2 C7H11r_R5_38 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3-4H,2,5-6H2,1H3 C7H11r_R5_75 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h3-5,7H,2,6H2,1H3 C7H11r_R5_44 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h5-6H,2-4H2,1H3 C7H11r_R5_56 !! InChI=1S/C7H11/c1-2-7-5-3-4-6-7/h5H,1-4,6H2 C7H11r_Olef_29 !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3,5,7H,1-2,4,6H2 CCC*CC*CCJ !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3,5-7H,1,4H2,2H3 C7H11r_Olef_27 !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3,6-7H,1-2,4-5H2 C*CCC*CCJC !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-4,6-7H,1,5H2,2H3 C*CCCCJC*C !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-5H,1-2,6-7H2 C*CCJCC*CC !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-6H,1,7H2,2H3 CC*CC*CCJC !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-7H,1-2H3 C7H11r_Olef_15 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4,6H,1,3,5H2,2H3 C7H11r_Olef_17 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4,6H,1-2,5H2,3H3 C7H11r_Olef_20 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4,6H,2-3,5H2,1H3 C7H11r_Olef_23 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-5,7H,1-3,6H2 C7H11r_Olef_14 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-5H,1,3,6H2,2H3 C7H11r_Olef !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-5H,1-2,6H2,3H3 C7H11r_Olef_9 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-6H,1H2,2-3H3 C7H11r_Olef_3 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-6H,2H2,1,3H3 C7H11r_Olef_7 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-6H,3H2,1-2H3 C7H11r_Olef_2 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-7H,1-2H2,3H3 C7H11r_Olef_5 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4-7H,2-3H2,1H3 C7H11r_Olef_18 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h4H,1-3,5-6H2 C7H11r_Olef_12 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h5-6H,1-2,4H2,3H3 C7H11r_Olef_10 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h5-6H,2-4H2,1H3 C7H11r_Olef_13 !! InChI=1S/C7H11/c1-4-6-7(3)5-2/h5H,1-4,6H2 C7H11r_R5_47 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h1,3-5H2,2H3 C7H11r_R5_48 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3,5,7H,4H2,1-2H3 C7H11r_R5_60 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3,5-6H,4H2,1-2H3 C7H11r_R5_64 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3,7H,1,4-5H2,2H3 C7H11r_R5_63 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3-4,6-7H,1,5H2,2H3 C7H11r_R5_50 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3-4,6H,5H2,1-2H3 C7H11r_R5_51 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3-7H,1-2H3 C7H11r_R5_57 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h3H,4-5H2,1-2H3 C7H11r_R5_20 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h4,6H,1,3,5H2,2H3 C7H11r_R5_59 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h4,7H,1,3,5H2,2H3 C7H11r_R5_8 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h5,7H,1,3-4H2,2H3 C7H11r_R5_12 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h5-6H,1,3-4H2,2H3 C7H11r_R5_46 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h5H,3-4H2,1-2H3 C7H11r_R5_11 !! InChI=1S/C7H11/c1-6-3-4-7(2)5-6/h6H,1-5H2 C7H11r_R5_54 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h1,3-5H2,2H3 C7H11r_R5_17 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3,5-7H,1,4H2,2H3 C7H11r_R5_16 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3,7H,1,4-5H2,2H3 C7H11r_R5_27 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3-4,6-7H,1,5H2,2H3 C7H11r_R5_25 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3-4,6H,5H2,1-2H3 C7H11r_R5_6 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3-4,7H,5H2,1-2H3 C7H11r_R5_73 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3-7H,1-2H3 C7H11r_R5_24 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h3H,4-5H2,1-2H3 C7H11r_R5_28 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h4,7H,1,3,5H2,2H3 C7H11r_R5_52 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h4-6H,3H2,1-2H3 C7H11r_R5_23 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h4H,3,5H2,1-2H3 C7H11r_R5_43 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h5,7H,1,3-4H2,2H3 C7H11r_R5_5 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h5-6H,1,3-4H2,2H3 C7H11r_R5_3 !! InChI=1S/C7H11/c1-6-4-3-5-7(6)2/h6H,1-5H2 Ccy(C*CCCJCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2,5H,3-4,6H2,1H3 Ccy(CCJC*CCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2-3,5,7H,4,6H2,1H3 Ccy(CCJCC*CC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2-3,6-7H,4-5H2,1H3 CJcy(CCC*CCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2-3,7H,1,4-6H2 Ccy(CJCC*CCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3 Ccy(CCC*CCJC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2-4,7H,5-6H2,1H3 C*cy(CCCCJCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h2H,1,3-6H2 CJcy(CC*CCCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3,5,7H,1-2,4,6H2 Ccy(CC*CCCCJ) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3,5-7H,2,4H2,1H3 Ccy(CJC*CCCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3,5H,2,4,6H2,1H3 Ccy(C*CCCCJC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3,6H,2,4-5H2,1H3 Ccy(CC*CCCJC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3-5,7H,2,6H2,1H3 C*cy(CCCJCCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h3H,1-2,4-6H2 Ccy(C*CCCCCJ) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h5-6H,2-4H2,1H3 CJcy(C*CCCCC) !! InChI=1S/C7H11/c1-7-5-3-2-4-6-7/h5H,1-4,6H2 C*cy(CCCCCC) !! InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2 Ccy(CCC*CCC) !! InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3 Ccy(CC*CCCC) !! InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3 Ccy(C*CCCCC) !! InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 Ccy(CCCCJCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h2,7H,3-6H2,1H3 Ccy(CJCCCCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h2-6H2,1H3 Ccy(CCCJCCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h3,7H,2,4-6H2,1H3 Ccy(CCJCCCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h5,7H,2-4,6H2,1H3 CJcy(CCCCCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h7H,1-6H2 C*CCCC*CC !! InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4,6H,1,5,7H2,2H3 C*C(C)CCC*C !! InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3 C*CC(C)CC*C !! InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-5,7H,1-2,6H2,3H3 C*CCCCJCC !! InChI=1S/C7H13/c1-3-5-7-6-4-2/h3,6H,1,4-5,7H2,2H3 C*CCCC(C)CJ !! InChI=1S/C7H13/c1-4-5-6-7(2)3/h4,7H,1-2,5-6H2,3H3 C*CCJCC(C)C !! InChI=1S/C7H13/c1-4-5-6-7(2)3/h4-5,7H,1,6H2,2-3H3 C*CCC(C)CJC !! InChI=1S/C7H13/c1-4-6-7(3)5-2/h4-5,7H,1,6H2,2-3H3 C*CCC(C)CCJ !! InChI=1S/C7H13/c1-4-6-7(3)5-2/h4,7H,1-2,5-6H2,3H3 CCJCC(C)C*C !! InChI=1S/C7H13/c1-4-6-7(3)5-2/h4-5,7H,2,6H2,1,3H3 C*CCCCJCC !! InChI=1S/C7H13/c1-3-5-7-6-4-2/h3,6H,1,4-5,7H2,2H3 CJCCCC*CC !! InChI=1S/C7H13/c1-3-5-7-6-4-2/h4,6H,1,3,5,7H2,2H3 CC*CCCCJC !! InChI=1S/C7H13/c1-3-5-7-6-4-2/h3-5H,6-7H2,1-2H3 Ccy(CCJCCCC) !! InChI=1S/C7H13/c1-7-5-3-2-4-6-7/h5,7H,2-4,6H2,1H3 CCJCCCC*C !! InChI=1S/C7H13/c1-3-5-7-6-4-2/h3-4H,1,5-7H2,2H3 C*CC(C)CCCJ !! InChI=1S/C7H13/c1-4-6-7(3)5-2/h5,7H,1-2,4,6H2,3H3 C7H7 !! InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2 C*CcyCC*CC*C !! InChI=1S/C7H8/c1-2-7-5-3-4-6-7/h2-7H,1H2 C*CcyC*CC*CC !! InChI=1S/C7H8/c1-2-7-5-3-4-6-7/h2-5H,1,6H2 C*CcyC*CCC*C !! InChI=1S/C7H8/c1-2-7-5-3-4-6-7/h2-3,5-6H,1,4H2 C*cy(CC*CC*CC) !! InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-5H,1,6H2 C7H8 !! InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 C*cy(CC*CCC*C) !! InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h3-6H,1-2H2 C7H9r_R5_7 !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2,5-6H,1,3-4H2 CC*cy(CCJCC*C) !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-3,5-6H,4H2,1H3 C7H9r_R5_21 !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-3,5-7H,1,4H2 C7H9r_R5_5 !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-3,5H,1,4,6H2 C*Ccy(C*CCCJC) !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-3,6H,1,4-5H2 C7H9r_R5_17 !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-4H,1,5-6H2 C7H9r_R5_18 !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-5,7H,1,6H2 CC*cy(CCJC*CC) !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-5H,6H2,1H3 CCJcyCC*CC*C !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h2-7H,1H3 CJCcyC*CCC*C !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h3,5-6H,1-2,4H2 CJCcyC*CC*CC !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h3-5H,1-2,6H2 CCcyCJC*CC*C !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 CJCcyCC*CC*C !! InChI=1S/C7H9/c1-2-7-5-3-4-6-7/h3-7H,1-2H2 C*C*CCCJC*C !! InChI=1S/C7H9/c1-3-5-7-6-4-2/h3,5-6H,1-2,7H2 bicyclicC7H9 !! InChI=1S/C7H9/c1-5-6-3-2-4-7(5)6/h2-7H,1H3 C7H9r_Olef_5 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3,5H,1,4H2,2H3 C7H9r_R5_25 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3-4,6H,1-2,5H2 C7H9r_R5_22 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3-4H,1,5H2,2H3 C7H9r_Olef_2 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3-5,7H,1H2,2H3 C7H9r_Olef_4 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3-5H,1-2H3 C7H9r_Olef_3 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3-6H,1H2,2H3 C7H9r_R5_10 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h3H,1-2,4-5H2 C7H9r_Olef_6 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h4-5H,1,3H2,2H3 C7H9r_R5_9 !! InChI=1S/C7H9/c1-6-3-4-7(2)5-6/h5H,1-4H2 C7H9r_R5_2 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3,5H,1,4H2,2H3 C7H9r_R5_12 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-4,6H,1-2,5H2 C7H9r_R5_16 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-4,7H,1-2,5H2 C7H9r_R5_15 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-4H,1,5H2,2H3 C7H9r_R5_1 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-5,7H,1H2,2H3 C7H9r_Olef_12 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-5H,1-2H3 C7H9r_Olef_16 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3-6H,1H2,2H3 C7H9r_R5_3 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h3H,1-2,4-5H2 C7H9r_R5_8 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h4-5H,1,3H2,2H3 C7H9r_R5_4 !! InChI=1S/C7H9/c1-6-4-3-5-7(6)2/h4H,1-3,5H2 Ccy(C*CCCJC*C) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-3,5-6H,4H2,1H3 CJcy(C*CC*CCC) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-3,5H,1,4,6H2 CJcy(C*CCC*CC) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-3,6H,1,4-5H2 C*cy(CCC*CCJC) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-4H,1,5-6H2 CJcy(CC*CC*CC) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-5,7H,1,6H2 Ccy(CJCC*CC*C) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-5H,6H2,1H3 Ccy(CCJC*CC*C) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h2-7H,1H3 C7H9r_Olef !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h3,5-6H,1-2,4H2 C*cy(CC*CCCJC) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h3-5H,1-2,6H2 Ccy(C*CCJCC*C) !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3 C7H9r_Olef_1 !! InChI=1S/C7H9/c1-7-5-3-2-4-6-7/h3-7H,1-2H2 C*CCJ*CCC*C !! InChI=1S/C7H9/c1-3-5-7-6-4-2/h3-4,7H,1-2,5H2 C*CCcy(C*CCC*C) !! InChI=1S/C8H10/c1-2-5-8-6-3-4-7-8/h2-3,6-7H,1,4-5H2 C*CCcyCC*CC*C !! InChI=1S/C8H10/c1-2-5-8-6-3-4-7-8/h2-4,6-8H,1,5H2 C*CCcy(C*CC*CC) !! InChI=1S/C8H10/c1-2-5-8-6-3-4-7-8/h2-4,6H,1,5,7H2 C*CCCJCCC*C !! InChI=1S/C8H13/c1-3-5-7-8-6-4-2/h3-4,7H,1-2,5-6,8H2 C*CC(CJ)CCC*C !! InChI=1S/C8H13/c1-4-6-7-8(3)5-2/h4-5,8H,1-3,6-7H2 C*CC(C)CCJC*C !! InChI=1S/C8H13/c1-4-6-7-8(3)5-2/h4-6,8H,1-2,7H2,3H3 C*CCCCJCCC !! InChI=1S/C8H15/c1-3-5-7-8-6-4-2/h3,8H,1,4-7H2,2H3 C*CCJCC(C)CC !! InChI=1S/C8H15/c1-4-6-7-8(3)5-2/h4,6,8H,1,5,7H2,2-3H3 C*CCCC(CJ)CC !! InChI=1S/C8H15/c1-4-6-7-8(3)5-2/h4,8H,1,3,5-7H2,2H3 C#CCcyCC*CC*C !! InChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h1,3-4,6-8H,5H2 C*CC*cyCC*CC*C !! InChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h2-7H,1H2 C*C*CcyCC*CC*C !! InChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h3-8H,1H2 C6H5C2H3 !! InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 C*CC*cyCCJCC*C !! InChI=1S/C8H9/c1-2-5-8-6-3-4-7-8/h2-3,5-7H,1,4H2 C*CCcyCJC*CC*C !! InChI=1S/C8H9/c1-2-5-8-6-3-4-7-8/h2-4,6-7H,1,5H2 C*CC*cyCCJC*CC !! InChI=1S/C8H9/c1-2-5-8-6-3-4-7-8/h2-6H,1,7H2 C*CCJcyCC*CC*C !! InChI=1S/C8H9/c1-2-5-8-6-3-4-7-8/h2-8H,1H2 bicyclicC8H9 !! InChI=1S/C8H9/c1-2-6-7-4-3-5-8(6)7/h2-8H,1H2 C*CcyCC*CC*CCJ !! InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h2-8H,1H2 C*CCCCJCCC*C !! InChI=1S/C9H15/c1-3-5-7-9-8-6-4-2/h3-4,9H,1-2,5-8H2 C*CCCC(CJ)CC*C !! InChI=1S/C9H15/c1-4-6-8-9(3)7-5-2/h4-5,9H,1-3,6-8H2 C*CCJCC(C)CC*C !! InChI=1S/C9H15/c1-4-6-8-9(3)7-5-2/h4-6,9H,1-2,7-8H2,3H3 C9H8 !! InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 Indene3AH !! InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-8H CH !! InChI=1S/CH/h1H CH* !! InChI=1S/CH/h1H - excited CH2 !! InChI=1S/CH2/h1H2 CH2(S) !! InChI=1S/CH2/h1H2 - s HCOH !! InChI=1S/CH2O/c1-2/h1-2H CH2O !! InChI=1S/CH2O/c1-2/h1H2 HOCHO !! InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) HO2CHO !! InChI=1S/CH2O3/c2-1-4-3/h1,3H CH3 !! InChI=1S/CH3/h1H3 CH3O !! InChI=1S/CH3O/c1-2/h1H3 CH2OH !! InChI=1S/CH3O/c1-2/h2H,1H2 CH3O2 !! InChI=1S/CH3O2/c1-3-2/h1H3 CH2O2H !! InChI=1S/CH3O2/c1-3-2/h2H,1H2 HOCH2O !! InChI=1S/CH3O2/c2-1-3/h2H,1H2 HOCH2O2 !! InChI=1S/CH3O3/c2-1-4-3/h2H,1H2 OCH2O2H !! InChI=1S/CH3O3/c2-1-4-3/h3H,1H2 CH4 !! InChI=1S/CH4/h1H4 CH3OH !! InChI=1S/CH4O/c1-2/h2H,1H3 CH3O2H !! InChI=1S/CH4O2/c1-3-2/h2H,1H3 HOCH2O2H !! InChI=1S/CH4O3/c2-1-4-3/h2-3H,1H2 HCO !! InChI=1S/CHO/c1-2/h1H HOCO !! InChI=1S/CHO2/c2-1-3/h(H,2,3) OCHO !! InChI=1S/CHO2/c2-1-3/h1H O2CHO !! InChI=1S/CHO3/c2-1-4-3/h1H CO !! InChI=1S/CO/c1-2 CO2 !! InChI=1S/CO2/c2-1-3 H !! InChI=1S/H H2 !! InChI=1S/H2/h1H H2O !! InChI=1S/H2O/h1H2 H2O2 !! InChI=1S/H2O2/c1-2/h1-2H HE !! InChI=1S/He OH !! InChI=1S/HO/h1H OH* !! InChI=1S/HO/h1H - excited HO2 !! InChI=1S/HO2/c1-2/h1H N2 !! InChI=1S/N2/c1-2 O !! InChI=1S/O O2 !! InChI=1S/O2/c1-2 C7H7_3 C7H7_4 cC7H7 C7H7_6 C7H7_7 C7H7_8 C7H7_10 C7H7_11 C#Ccy(C*CC*CC) C7H7_13 C7H7_14 C7H7_15 fulvenallene cy(CJCCC*CCC) !! InChI=1S/C7H11/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2 cy(C*CCC*CCC) !! InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-2,5,7H,3-4,6H2 C6H5C*CC*C !! InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H2 C6H5CJCC*C !! InChI=1S/C10H11/c1-2-3-7-10-8-5-4-6-9-10/h2,4-9H,1,3H2 C6H5CCJC*C !! InChI=1S/C10H11/c1-2-3-7-10-8-5-4-6-9-10/h2-6,8-9H,1,7H2 C6H5CJC*CC !! InChI=1S/C10H11/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H3 C6H5C*CCCJ !! InChI=1S/C10H11/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,1-2H2 C6H5CCC*C !! InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2 C6H5CC*CC !! InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2-6,8-9H,7H2,1H3 C6H5C*CCC !! InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3 C6H5CCCJC !! InChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,3,7H2,1H3 C6H5CCJCC !! InChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h3-6,8-9H,2,7H2,1H3 C6H5CCCCJ !! InChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,1-3,7H2 C6H5CJCCC !! InChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h4-9H,2-3H2,1H3 C6H5CC !! InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C6H5C2H3 !! InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 C6H5CJC !! InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h2-7H,1H3 C6H5CCJ !! InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2 C6H5CC*C !! InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2 C6H5C*CC !! InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3 C6H5CCJC !! InChI=1S/C9H11/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,6H2,1H3 C6H5CCCJ !! InChI=1S/C9H11/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1-2,6H2 C6H5CJCC !! InChI=1S/C9H11/c1-2-6-9-7-4-3-5-8-9/h3-8H,2H2,1H3 C6H5CCC !! InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 C6H5CJC*C !! InChI=1S/C9H9/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H2 C6H5CJC*C-cy !! InChI=1S/C9H9/c1-2-5-9-7-3-6-8(9)4-1/h1-6,9H,7H2 C6H5CJC*CC-cy !! InChI=1S/C10H11/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8,10H,1H3 C6H5CCJC*C-cy !! InChI=1S/C10H11/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6,9H,7-8H2 M1H1Indene !! InChI=1S/C10H10/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8H,1H3 C6H5CCCCJ-cy !! InChI=1S/C10H13/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6,9H,3-4,7-8H2 C6H5CCCJC-cy !! InChI=1S/C10H13/c1-8-6-7-9-4-2-3-5-10(8)9/h2-5,8,10H,6-7H2,1H3 C6H5CCCJ-cy !! InChI=1S/C9H11/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5,8H,3,6-7H2 C*CCCJCC*C !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2 C*CC*CCCJC !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h3-5,7H,1,6H2,2H3 CC*CC*CCCJ !! InChI=1S/C7H11/c1-3-5-7-6-4-2/h4-7H,1,3H2,2H3 C*CC*CC*CC !! InChI=1S/C7H10/c1-3-5-7-6-4-2/h3-7H,1H2,2H3 C*CC*CCC*C !! InChI=1S/C7H10/c1-3-5-7-6-4-2/h3-5,7H,1-2,6H2 O*cy(CC*CCC) !! InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 JOOcy(CC*CCC) !! InChI=1S/C5H7O2/c6-7-5-3-1-2-4-5/h1,3,5H,2,4H2 JOcy(CC*CCC) !! InChI=1S/C5H7O/c6-5-3-1-2-4-5/h1,3,5H,2,4H2 HOOcy(CC*CCC) !! InChI=1S/C5H8O2/c6-7-5-3-1-2-4-5/h1,3,5-6H,2,4H2 O*cy(CC*CC*CC) !! InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-4H,5H2 O*cy(CC*CCC*C) !! InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2 JOcy(CC*CC*CC) !! InChI=1S/C6H7O/c7-6-4-2-1-3-5-6/h1-4,6H,5H2 JOcy(CC*CCC*C) !! InChI=1S/C6H7O/c7-6-4-2-1-3-5-6/h2-6H,1H2 HOOcy(CC*CCC*C) !! InChI=1S/C6H8O2/c7-8-6-4-2-1-3-5-6/h2-7H,1H2 HOOcy(CC*CC*CC) !! InChI=1S/C6H8O2/c7-8-6-4-2-1-3-5-6/h1-4,6-7H,5H2 HOcy(CCJCC*CC) !! InChI=1S/C6H9O/c7-6-4-2-1-3-5-6/h1-2,5-7H,3-4H2 JOcy(CCPC*CC) !! InChI=1S/C5H7O3/c6-4-2-1-3-5(4)8-7/h1,3-5,7H,2H2 O*CC*CCCC*O !! InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1,3,5-6H,2,4H2 JOOcyCCOHC*CCC !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h1,3,5-7H,2,4H2 HOcy(CCJC*CCC) !! InChI=1S/C6H9O/c7-6-4-2-1-3-5-6/h1-2,4,6-7H,3,5H2 O*CC*CCCCJOOH !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6-9-8/h1,3,5-6,8H,2,4H2 O*CCCCC*O !! InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 JOcy(CCPCCC) !! InChI=1S/C5H9O3/c6-4-2-1-3-5(4)8-7/h4-5,7H,1-3H2 HOcyCCJC*CC !! InChI=1S/C5H7O/c6-5-3-1-2-4-5/h1-3,5-6H,4H2 O*CCCCCJOOH !! InChI=1S/C5H9O3/c6-4-2-1-3-5-8-7/h4-5,7H,1-3H2 JOcy(CCPCC*CC) !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h1-2,5-6,8H,3-4H2 JOOcyCCOHC*CC !! InChI=1S/C5H7O3/c6-4-2-1-3-5(4)8-7/h1-2,4-6H,3H2 O*CCC*CCCJOOH !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6-9-8/h1-2,5-6,8H,3-4H2 HOcy(CCJCCCC) !! InChI=1S/C6H11O/c7-6-4-2-1-3-5-6/h4,6-7H,1-3,5H2 O*CCCCCCJOOH !! InChI=1S/C6H11O3/c7-5-3-1-2-4-6-9-8/h5-6,8H,1-4H2 O*CCCC*CCJOOH !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6-9-8/h2,4-6,8H,1,3H2 JOOcyCCOHCCC !! InChI=1S/C5H9O3/c6-4-2-1-3-5(4)8-7/h4-6H,1-3H2 JOOcyCC*CCOHC !! InChI=1S/C5H7O3/c6-4-1-2-5(3-4)8-7/h1-2,4-6H,3H2 O*CC*CCCJOOH !! InChI=1S/C5H7O3/c6-4-2-1-3-5-8-7/h1-2,4-5,7H,3H2 JOcyCCPCCCC !! InChI=1S/C6H11O3/c7-5-3-1-2-4-6(5)9-8/h5-6,8H,1-4H2 O*CCPC*CCCJ !! InChI=1S/C6H9O3/c1-2-3-4-6(5-7)9-8/h3-6,8H,1-2H2 JOOcyCC*CCOHCC !! InChI=1S/C6H9O3/c7-5-1-3-6(9-8)4-2-5/h1,3,5-7H,2,4H2 O*CCC*CCJOOH !! InChI=1S/C5H7O3/c6-4-2-1-3-5-8-7/h1,3-5,7H,2H2 O*CCPCCCJ !! InChI=1S/C5H9O3/c1-2-3-5(4-6)8-7/h4-5,7H,1-3H2 JOOcyCCOHCCC*C !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h2,4-7H,1,3H2 JOOcyCCOHCCCC !! InChI=1S/C6H11O3/c7-5-3-1-2-4-6(5)9-8/h5-7H,1-4H2 JOcyCCPCCC*C !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h1,3,5-6,8H,2,4H2 JOcyCCPCC*C !! InChI=1S/C5H7O3/c6-4-2-1-3-5(4)8-7/h1-2,4-5,7H,3H2 JOOcyCCOHCC*C !! InChI=1S/C5H7O3/c6-4-2-1-3-5(4)8-7/h1,3-6H,2H2 O*CCCCCC*O !! InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2 JOcyCCPC*CCC !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h2,4-6,8H,1,3H2 HOcyCCJCCC !! InChI=1S/C5H9O/c6-5-3-1-2-4-5/h3,5-6H,1-2,4H2 O*CCC*CCC*O !! InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-2,5-6H,3-4H2 O*CCPCCCCJ !! InChI=1S/C6H11O3/c1-2-3-4-6(5-7)9-8/h5-6,8H,1-4H2 JOOcyCCOHCC*CC !! InChI=1S/C6H9O3/c7-5-3-1-2-4-6(5)9-8/h1-2,5-7H,3-4H2 HOcyCCJCCC*C !! InChI=1S/C6H9O/c7-6-4-2-1-3-5-6/h2,4-7H,1,3H2 O*CCPCJC*C !! InChI=1S/C5H7O3/c1-2-3-5(4-6)8-7/h2-5,7H,1H2 O*CCPCCJC*C !! InChI=1S/C6H9O3/c1-2-3-4-6(5-7)9-8/h2-3,5-6,8H,1,4H2 HOcyCCJCC*C !! InChI=1S/C5H7O/c6-5-3-1-2-4-5/h1,3-6H,2H2 C6H5CH2OOH C6H5CH2O C6H5CHO C6H5C2H2 C6H5CO C6H5CPC C6H5C(OJ)C C*CC*CCJC*O !! InChI=1S/C6H7O/c1-2-3-4-5-6-7/h2-6H,1H2 CJCCCC*O !! InChI=1S/C5H9O/c1-2-3-4-5-6/h5H,1-4H2 CCJCCC*O !! InChI=1S/C5H9O/c1-2-3-4-5-6/h2,5H,3-4H2,1H3 C*CCJCcy(COC) !! InChI=1S/C6H9O/c1-2-3-4-6-5-7-6/h2-3,6H,1,4-5H2 CJCCCcy(COC) !! InChI=1S/C6H11O/c1-2-3-4-6-5-7-6/h6H,1-5H2 HOCCJC*CCC*O !! InChI=1S/C6H9O2/c7-5-3-1-2-4-6-8/h1-3,6-7H,4-5H2 CJC(OH)CCcy(COC) !! InChI=1S/C6H11O2/c1-5(7)2-3-6-4-8-6/h5-7H,1-4H2 CJC(OH)C*CCC*O !! InChI=1S/C6H9O2/c1-6(8)4-2-3-5-7/h2,4-6,8H,1,3H2 HOCCJCCcy(COC) !! InChI=1S/C6H11O2/c7-4-2-1-3-6-5-8-6/h2,6-7H,1,3-5H2 CJC(OH)CCC*O !! InChI=1S/C5H9O2/c1-5(7)3-2-4-6/h4-5,7H,1-3H2 CCJCCcy(COC) !! InChI=1S/C6H11O/c1-2-3-4-6-5-7-6/h2,6H,3-5H2,1H3 C*CCCJCC*O !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2,4,6H,1,3,5H2 CC*CCJCC*O !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2-4,6H,5H2,1H3 C*CCJC(OH)CC*O !! InChI=1S/C6H9O2/c1-2-3-6(8)4-5-7/h2-3,5-6,8H,1,4H2 C*CC*CCOH !! InChI=1S/C5H8O/c1-2-3-4-5-6/h2-4,6H,1,5H2 C*CC(OH)C*C !! InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2 CJCC*CCC*O !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h3-4,6H,1-2,5H2 C*CCJCCC*O !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2-3,6H,1,4-5H2 HOCCJCCC*O !! InChI=1S/C5H9O2/c6-4-2-1-3-5-7/h2,5-6H,1,3-4H2 C*CC(OH)CJCC*O !! InChI=1S/C6H9O2/c1-2-6(8)4-3-5-7/h2,4-6,8H,1,3H2 C*CCCOOJ !! InChI=1S/C4H7O2/c1-2-3-4-6-5/h2H,1,3-4H2 JOOcy(CCCCC) !! InChI=1S/C5H9O2/c6-7-5-3-1-2-4-5/h5H,1-4H2 cy(CC*CcyCOCC) !! InChI=1S/C6H8O/c1-2-5-4-7-6(5)3-1/h1,3,5-6H,2,4H2 HOOcy(CC*CC*C) !! InChI=1S/C5H6O2/c6-7-5-3-1-2-4-5/h1-6H C*CC*CC*CJ !! InChI=1S/C6H7/c1-3-5-6-4-2/h1,3-6H,2H2 JOOCcy(CC*CCC) !! InChI=1S/C6H9O2/c7-8-5-6-3-1-2-4-6/h1,3,6H,2,4-5H2 HOOcy(CC*CCCC) !! InChI=1S/C6H10O2/c7-8-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2 CJCCC*CC*O !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h4-6H,1-3H2 JOcy(CC*CCCC) !! InChI=1S/C6H9O/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2 JOcy(CCC*CCC) !! InChI=1S/C6H9O/c7-6-4-2-1-3-5-6/h1-2,6H,3-5H2 HOOcy(CCC*CCC) !! InChI=1S/C6H10O2/c7-8-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2 HOCJcyCCC*CC !! InChI=1S/C6H9O/c7-5-6-3-1-2-4-6/h1-2,5-7H,3-4H2 HOCOOJcyCC*CCC !! InChI=1S/C6H9O3/c7-6(9-8)5-3-1-2-4-5/h1,3,5-7H,2,4H2 O*CcyCC*CCC !! InChI=1S/C6H8O/c7-5-6-3-1-2-4-6/h1,3,5-6H,2,4H2 HOCJcyCC*CCC !! InChI=1S/C6H9O/c7-5-6-3-1-2-4-6/h1,3,5-7H,2,4H2 HOC*cyCC*CCC !! InChI=1S/C6H8O/c7-5-6-3-1-2-4-6/h1,3,5,7H,2,4H2 C*CCJCC*COH !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h2-3,5-7H,1,4H2 CJCC*CC*COH !! InChI=1S/C6H9O/c1-2-3-4-5-6-7/h3-7H,1-2H2 HOCOOJcyCCC*CC !! InChI=1S/C6H9O3/c7-6(9-8)5-3-1-2-4-5/h1-2,5-7H,3-4H2 O*CcyCCC*CC !! InChI=1S/C6H8O/c7-5-6-3-1-2-4-6/h1-2,5-6H,3-4H2 C*CCC(C)CJ !! InChI=1S/C6H11/c1-4-5-6(2)3/h4,6H,1-2,5H2,3H3 Ccy(CJCCCC) !! InChI=1S/C6H11/c1-6-4-2-3-5-6/h2-5H2,1H3 Ccy(C*CCCC) !! InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3 JOOcy(CCC*CC) !! InChI=1S/C5H7O2/c6-7-5-3-1-2-4-5/h1-2,5H,3-4H2 C*CC(CJ)C !! InChI=1S/C5H9/c1-4-5(2)3/h4-5H,1-2H2,3H3 C*CJCCC !! InChI=1S/C5H9/c1-3-5-4-2/h1,4-5H2,2H3 CJ*CCCC !! InChI=1S/C5H9/c1-3-5-4-2/h1,3H,4-5H2,2H3 HOcy(CCC*CCC) !! InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2 HOcyCCCC(OOJ)CC !! InChI=1S/C6H11O3/c7-5-1-3-6(9-8)4-2-5/h5-7H,1-4H2 HOcy(CCCCJCC) !! InChI=1S/C6H11O/c7-6-4-2-1-3-5-6/h1,6-7H,2-5H2 C*CC(OH)CCC*O !! InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h2,5-6,8H,1,3-4H2 CC*CCOOH !! InChI=1S/C4H8O2/c1-2-3-4-6-5/h2-3,5H,4H2,1H3 HOcyCCJCCPCC !! InChI=1S/C6H11O3/c7-5-1-3-6(9-8)4-2-5/h1,5-8H,2-4H2 C*CC(C)OOH !! InChI=1S/C4H8O2/c1-3-4(2)6-5/h3-5H,1H2,2H3 CC*CCOJ !! InChI=1S/C4H7O/c1-2-3-4-5/h2-3H,4H2,1H3 CH2CHOO !! InChI=1S/C2H3O2/c1-2-4-3/h2H,1H2 END THERMO ALL 298.00 600.00 1000.0 H L 6/94H 1 0 0 0G 200.000 6000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 H2 TPIS78H 2 0 0 0G 200.000 6000.00 1000.00 1 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 O L 1/90O 1 0 0 0G 200.000 6000.00 1000.00 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 O2 RUS 89O 2 0 0 0G 200.000 6000.00 1000.00 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 OH IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 OH* 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 5.02650000E+04 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 5.00213000E+04 0.13588605E+01 4 H2O L 5/89H 2 O 1 0 0G 200.000 6000.00 1000.00 1 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 N2 G 8/02N 2 0 0 0G 200.000 6000.00 1000.00 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 HO2 T 1/09H 1O 2 0 0G 200.000 5000.00 1000.00 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 AR G 5/97AR 1 0 0 0G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 CH2O T 5/11H 2C 1O 1 0G 200.000 6000.00 1000.00 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 CO RUS 79C 1O 1 0 0G 200.000 6000.00 1000.00 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.00 1000.00 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 HCO T 5/03C 1 H 1 O 1 0 G 200.000 6000.00 1000.00 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 HO2CHO 6/26/95 THERMC 1H 2O 3 0G 300.000 5000.000 1378.00 21 9.87503878E+00 4.64663708E-03-1.67230522E-06 2.68624413E-10-1.59595232E-14 2 -3.80502496E+04-2.24939155E+01 2.42464726E+00 2.19706380E-02-1.68705546E-05 3 6.25612194E-09-9.11645843E-13-3.54828006E+04 1.75027796E+01 4 O2CHO 6/26/95 THERMC 1H 1O 3 0G 300.000 5000.000 1368.00 11 7.24075139E+00 4.63312951E-03-1.63693995E-06 2.59706693E-10-1.52964699E-14 2 -1.87027618E+04-6.49547212E+00 3.96059309E+00 1.06002279E-02-5.25713351E-06 3 1.01716726E-09-2.87487602E-14-1.73599383E+04 1.17807483E+01 4 HOCHO L 8/88H 2C 1O 2 0G 200.000 6000.00 1000.00 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 HOCO T05/06H 1 C 1 O 2 0 G 200.000 6000.00 1000.00 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 OCHO ATCT/AC 1 O 2 H 1 0 G 200.000 6000.000 1000.00 1 4.14394211E+00 5.59738818E-03-1.99794019E-06 3.16179193E-10-1.85614483E-14 2 -1.72459887E+04 5.07778617E+00 4.68825921E+00-4.14871834E-03 2.55066010E-05 3 -2.84473900E-08 1.04422559E-11-1.69867041E+04 4.28426480E+00-1.55992356E+04 4 HOCH2O2H 9/ 1/12 C 1H 4O 3 0G 300.000 5000.000 1398.000 21 1.24531886E+01 7.18221110E-03-2.47029548E-06 3.85611737E-10-2.24774193E-14 2 -4.24862928E+04-3.58745197E+01 5.35189713E-01 3.73266553E-02-3.15299511E-05 3 1.30352583E-08-2.11473264E-12-3.86609415E+04 2.71776082E+01 4 HOCH2O2 9/ 1/12 C 1H 3O 3 0G 300.000 5000.000 1377.000 21 1.16406115E+01 5.72826040E-03-2.05362036E-06 3.29070695E-10-1.95188360E-14 2 -2.53505769E+04-3.07332064E+01 2.82068616E+00 2.47857094E-02-1.66186399E-05 3 4.79633095E-09-4.28087766E-13-2.22077036E+04 1.70599803E+01 4 OCH2O2H 9/ 1/12 C 1H 3O 3 0G 300.000 5000.000 997.000 21 2.22488435E+00 1.70328727E-02-6.24631476E-06 8.37499249E-10-3.22096209E-14 2 6.04759781E+03 2.33052848E+01 1.92120102E+00 3.09717915E-02-3.38215757E-05 3 1.93739647E-08-4.63932897E-12 4.86086899E+03 2.02247107E+01 4 HOCH2O 2/16/99 THERMC 1H 3O 2 0G 300.000 5000.000 1452.000 11 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.41108840E+04-6.63865583E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.28023001E+04 7.46807254E+00 4 HOCH2O2H 4/ 9/98 THERMC 1H 4O 3 0G 300.000 5000.000 1422.000 31 1.16303827E+01 7.15133688E-03-2.39035030E-06 3.65772791E-10-2.10199524E-14 2 -4.31079242E+04-3.24276725E+01 1.85716693E+00 3.23153132E-02-2.69928902E-05 3 1.11694484E-08-1.81284103E-12-4.00314471E+04 1.90917729E+01 4 HOCH2O2 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1412.000 21 9.04545938E+00 7.15223373E-03-2.37005676E-06 3.60083481E-10-2.05750228E-14 2 -2.49414886E+04-1.74210530E+01 2.85441621E+00 2.33663535E-02-1.88115990E-05 3 7.96709515E-09-1.36346618E-12-2.29866196E+04 1.51730565E+01 4 OCH2O2H 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1420.000 21 1.15398246E+01 5.34291432E-03-1.81878917E-06 2.81968625E-10-1.63584348E-14 2 -1.68237489E+04-3.20700633E+01 1.93823075E+00 3.01465730E-02-2.61053152E-05 3 1.09463562E-08-1.78312692E-12-1.38166625E+04 1.85042002E+01 4 CH3OH T06/02C 1H 4 O 1 0 G 200.000 6000.00 1000.00 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH2OH IU2/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2 -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4 CH3O IU1/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4 CH3O2H A 7/05C 1 H 4 O 2 0 G 200.000 6000.00 1000.00 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3O2 H 3C 1O 2 0G 300.00 5000.00 1000.00 1 4.80390863E+00 9.95844638E-03-3.85301026E-06 6.84740497E-10-4.58402955E-14 2 -7.47135460E+02 1.45281400E+00 3.62497097E+00 3.59397933E-03 2.26538097E-05 3 -2.95391947E-08 1.11977570E-11 7.93040410E+01 9.96382194E+00 4 CH2O2H 9/ 1/12 C 1H 3O 2 0G 300.000 5000.000 1410.000 21 9.24697852E+00 4.60845541E-03-1.53501472E-06 2.34434830E-10-1.34573106E-14 2 4.11529953E+03-2.11503248E+01 2.88976454E+00 2.09465776E-02-1.75190772E-05 3 7.27819787E-09-1.18912344E-12 6.12390620E+03 1.23802076E+01 4 CH4 G 8/99C 1 H 4 0 0 G 200.000 6000.00 1000.00 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 CH3 IU0702C 1 H 3 0 0 G 200.000 6000.00 1000.00 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH2 IU3/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 CH2(S) IU6/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 CH IU3/03C 1 H 1 0 0 G 200.000 6000.00 1000.00 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 CH* 073003C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10419559E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10393714E+06 0.03331587E+02 4 C L 7/88C 1 0 0 0G 200.000 6000.00 1000.00 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 C2H6 G 8/88C 2H 6 0 0G 200.000 6000.00 1000.00 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 C2H5 8/ 4/ 4 THERMC 2H 5 0 0G 300.000 5000.000 1387.000 11 5.88784390E+00 1.03076793E-02-3.46844396E-06 5.32499257E-10-3.06512651E-14 2 1.15065499E+04-8.49651771E+00 1.32730217E+00 1.76656753E-02-6.14926558E-06 3 -3.01143466E-10 4.38617775E-13 1.34284028E+04 1.71789216E+01 4 C2H4 G 1/00C 2 H 4 0 0 G 200.000 6000.00 1000.00 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 C2H3 ATCT/AC 2 H 3 0 0 G 200.000 6000.00 1000.00 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 C2H2 G 1/91C 2 H 2 0 0 G 200.000 6000.00 1000.00 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 C2H T 5/10C 2 H 1 0 0 G 200.000 6000.00 1000.00 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 CH3CHO L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 CH3CO IU2/03C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 CH2CHO T03/10C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 CH2CO H 2C 2O 1 0G 300.000 5000.000 1391.000 01 6.60179400E+00 5.23168519E-03-1.79376283E-06 2.82183642E-10-1.65610107E-14 2 -8.61085819E+03-1.13932316E+01 1.65982341E+00 1.74426787E-02-1.35629541E-05 3 5.53065784E-09-9.24027432E-13-6.95849922E+03 1.49168757E+01 4 HCCO T 4/09H 1 C 2 O 1 0 G 200.000 6000.00 1000.00 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 HCCOH T12/09C 2 H 2 O 1 0 G 200.000 6000.00 1000.00 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 CH3CO3H 6/26/95 THERMC 2H 4O 3 0G 300.000 5000.000 1391.000 31 1.25060485E+01 9.47789695E-03-3.30402246E-06 5.19630793E-10-3.04233568E-14 2 -4.59856703E+04-3.79195947E+01 2.24135876E+00 3.37963514E-02-2.53887482E-05 3 9.67583587E-09-1.49266157E-12-4.24677831E+04 1.70668133E+01 4 CH3CO3 4/ 3/ 0 THERMC 2H 3O 3 0G 300.000 5000.000 1391.000 21 1.12522498E+01 8.33652672E-03-2.89014530E-06 4.52781734E-10-2.64354456E-14 2 -2.60238584E+04-2.96370457E+01 3.60373432E+00 2.70080341E-02-2.08293438E-05 3 8.50541104E-09-1.43846110E-12-2.34205171E+04 1.12014914E+01 4 CH3CO2 2/14/95 THERMC 2H 3O 2 0G 300.000 5000.000 1395.000 11 8.54059736E+00 8.32951214E-03-2.84722010E-06 4.41927196E-10-2.56373394E-14 2 -2.97290678E+04-2.03883545E+01 1.37440768E+00 2.49115604E-02-1.74308894E-05 3 6.24799508E-09-9.09516835E-13-2.72330150E+04 1.81405454E+01 4 C2H5OH L 8/88C 2 H 6 O 1 0 G 200.000 6000.00 1000.00 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 PC2H4OH T12/01C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.02824536E+00 1.20037746E-02-4.21306455E-06 6.69471213E-10-3.96371893E-14 2 -5.92493321E+03-9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 3 -4.26953487E-08 1.78878934E-11-4.71446256E+03 6.38921206E+00-2.86833500E+03 4 SC2H4OH T10/04C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.37900432E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.20503939E+03 8.01675700E+00-6.49827831E+03 4 C2H5O IU2/03C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 0.66889982E+01 0.13125676E-01-0.47038840E-05 0.75858552E-09-0.45413306E-13 2 -0.47457832E+04-0.96983755E+01 0.43074268E+01 0.64147205E-02 0.31139714E-04 3 -0.43314083E-07 0.17276184E-10-0.34027524E+04 0.59025837E+01-0.16357022E+04 4 O2C2H4OH 9/ 1/12 THERMC 2H 5O 3 0G 300.000 5000.000 1506.000 41 1.27503881E+01 1.11514325E-02-3.83473891E-06 5.98155829E-10-3.48372108E-14 2 -2.52770876E+04-3.54317608E+01 7.04009800E+00 1.59564166E-02 2.21097416E-06 3 -7.05197355E-09 2.08266026E-12-2.24524432E+04-1.75361758E+00 4 C2H5O2H 9/ 1/12 C 2H 6O 2 0G 300.000 5000.000 1390.000 31 1.04823538E+01 1.34779879E-02-4.62179078E-06 7.18618519E-10-4.17307436E-14 2 -2.46578171E+04-2.84294243E+01 1.83755328E+00 3.38053586E-02-2.37548140E-05 3 9.31974865E-09-1.58003428E-12-2.15814086E+04 1.80977584E+01 4 C2H5O2 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 21 9.50282570E+00 1.20429839E-02-4.09491581E-06 6.33049241E-10-3.66133788E-14 2 -7.37069391E+03-2.21717130E+01 3.90351912E+00 2.22599212E-02-1.01610079E-05 3 1.71709751E-09 1.88166738E-14-5.09654081E+03 8.98722750E+00 4 C2H4O2H 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 31 1.00590614E+01 1.13378955E-02-3.89403387E-06 6.06090687E-10-3.52212353E-14 2 4.24048653E+02-2.32086536E+01 2.75788364E+00 2.88271987E-02-2.08302264E-05 3 8.47401397E-09-1.48617610E-12 3.00153893E+03 1.59921711E+01 4 CH3CHO2H 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1386.000 31 9.94166406E+00 1.14384962E-02-3.92847407E-06 6.11402143E-10-3.55267132E-14 2 -2.02545876E+03-2.22163407E+01 4.16440687E+00 2.38795950E-02-1.46887446E-05 3 5.18066666E-09-8.37968487E-13 1.87348817E+02 9.35429162E+00 4 C2H4O1-2 L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 C2H3O1-2 A 1/05C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 CH3COCH3 ATCT AC 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 CH3COCH2 A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 CH3COCH2O2 2/14/95 C 3H 5O 3 0G 300.000 5000.000 1379.00 31 1.27690342E+01 1.42554828E-02-4.92821461E-06 7.70448921E-10-4.49110534E-14 2 -2.34798669E+04-3.27155799E+01 5.95535468E+00 2.70255205E-02-1.37385031E-05 3 3.53735851E-09-4.03922557E-13-2.06679464E+04 5.21436049E+00 4 CH3COCH2O2H 2/14/95 C 3H 6O 3 0G 300.000 5000.000 1381.00 41 1.52372810E+01 1.44114651E-02-5.01290009E-06 7.87071229E-10-4.60225784E-14 2 -4.27564444E+04-4.77383784E+01 4.94789761E+00 3.60474432E-02-2.21719933E-05 3 6.98296874E-09-9.21269260E-13-3.88687178E+04 8.49926130E+00 4 CH3COCH2O 4/ 3/ 0 THERMC 3H 5O 2 0G 300.000 5000.000 1370.000 21 1.14637586E+01 1.32124342E-02-4.56580495E-06 7.13897538E-10-4.16281047E-14 2 -2.23833017E+04-3.15127868E+01 3.72927689E+00 2.63943697E-02-1.09796486E-05 3 8.58185303E-10 3.39474590E-13-1.91551565E+04 1.18505335E+01 4 C2H3OCH2 H 5 C 3 O 1 G 298.0 6000.0 1000.0 1 1.00397568E+01 1.18952742E-02-4.13512716E-06 6.51590471E-10-3.83196617E-14 2 7.27301530E+03-2.57171542E+01-1.44860882E+00 5.42514911E-02-7.45556749E-05 3 6.03597706E-08-2.01938036E-11 1.01608402E+04 3.16318657E+01 4 C2H3CHO H 4 C 3 O 1 G 298.0 6000.0 1000.0 1 8.98562475E+00 1.11429887E-02-3.98457684E-06 6.39809682E-10-3.81229207E-14 2 -1.11606093E+04-2.33501850E+01-1.30819989E+00 4.86770250E-02-6.98543790E-05 3 6.09330392E-08-2.17017624E-11-8.41778158E+03 2.84760680E+01 4 C2H3CO KPS12 C 3H 3O 1 0G 300.000 5000.000 1395.000 01 8.86032735E+00 8.48985205E-03-2.90350080E-06 4.50763986E-10-2.61524281E-14 2 7.73489171E+03-2.06978792E+01 1.65335195E+00 2.57402596E-02-1.89009911E-05 3 7.29174972E-09-1.16083226E-12 1.02020654E+04 1.78705872E+01 4 C3H5O H 5 C 3 O 1 G 298.0 6000.0 1000.0 1 9.34720957E+00 1.30735257E-02-4.58398309E-06 7.26633413E-10-4.29140495E-14 2 8.42259965E+03-2.23111344E+01-1.22904891E+00 5.10682935E-02-6.93185536E-05 3 5.84958068E-08-2.04960267E-11 1.12279936E+04 3.09764754E+01 4 C2H5CHO T05/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2 -2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3 -6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4 C2H5CO A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2 -7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3 -9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4 CH2CH2CHO H 5 C 3 O 1 G 298.0 6000.0 1000.0 1 8.85691307E+00 1.30156260E-02-4.55093768E-06 7.19909372E-10-4.24513072E-14 2 -1.80261247E+02-1.77053560E+01 2.23085078E+00 3.51044754E-02-4.40998043E-05 3 4.00355717E-08-1.52720345E-11 1.80133296E+03 1.64536197E+01 4 CH3CHCHO 8/10/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1253.000 21 8.27772090E+00 1.95687188E-02-8.47575089E-06 1.53249728E-09-9.86441542E-14 2 -8.34456062E+03-2.17652483E+01-2.72811212E+00 3.80354483E-02-1.96782132E-05 3 5.09554570E-09-7.28789092E-13-3.51122739E+03 4.04496677E+01 4 CH3OCH3 1/20/11 C 2H 6O 1 0G 300.000 5000.000 1367.000 21 7.36358679E+00 1.38910153E-02-4.74083257E-06 7.34874498E-10-4.25867578E-14 2 -2.61148074E+04-1.61332876E+01 2.41860337E+00 1.87279640E-02-1.40894592E-06 3 -4.28367822E-09 1.36818123E-12-2.36771735E+04 1.28877967E+01 4 CH3OCH2 1/20/11 C 2H 5O 1 0G 300.000 5000.000 1389.000 21 6.73134670E+00 1.18022530E-02-4.00104434E-06 6.17227325E-10-3.56435023E-14 2 -3.34933412E+03-9.40782513E+00 2.19172957E+00 1.90390966E-02-6.81450700E-06 3 8.63577609E-11 3.23902492E-13-1.38948253E+03 1.62440756E+01 4 CH3OCH2O2 1/20/11 C 2H 5O 3 0G 300.000 5000.000 1399.000 31 1.22024149E+01 1.19225104E-02-4.06624713E-06 6.30079576E-10-3.65065312E-14 2 -2.40327175E+04-3.38665462E+01 1.72101041E+00 3.78155492E-02-2.89668870E-05 3 1.16796117E-08-1.93234479E-12-2.05308597E+04 2.19296296E+01 4 CH2OCH2O2H 1/20/11 C 2H 5O 3 0G 300.000 5000.000 1419.000 41 1.51031233E+01 9.18263324E-03-3.15895361E-06 4.92789411E-10-2.87001298E-14 2 -1.96611854E+04-4.85172618E+01 9.08332173E-01 4.47997444E-02-3.69441578E-05 3 1.48366604E-08-2.32279459E-12-1.50992319E+04 2.66419885E+01 4 CH3OCH2O2H 1/20/11 C 2H 6O 3 0G 300.000 5000.000 1402.000 41 1.46617126E+01 1.20544674E-02-4.13604704E-06 6.43721637E-10-3.74188832E-14 2 -4.18896186E+04-4.81293252E+01 7.37369081E-01 4.67410003E-02-3.73051936E-05 3 1.50735309E-08-2.43781978E-12-3.73260287E+04 2.57932851E+01 4 CH3OCH2O 2/ 9/96 THERMC 2H 5O 2 0G 300.000 5000.000 2012.000 21 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 -2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 -2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 O2CH2OCH2O2H 1/20/11 C 2H 5O 5 0G 300.000 5000.000 1411.000 51 1.96207800E+01 9.96131702E-03-3.41480475E-06 5.31364852E-10-3.08902100E-14 2 -3.98679641E+04-6.72721405E+01-1.22579809E-01 6.64376755E-02-6.55340609E-05 3 3.13441786E-08-5.79042960E-12-3.41530358E+04 3.49112501E+01 4 HO2CH2OCHO 1/20/11 C 2H 4O 4 0G 300.000 5000.000 1428.000 41 1.78528337E+01 7.54042388E-03-2.74895624E-06 4.45343367E-10-2.66154007E-14 2 -6.41380252E+04-6.47357373E+01 5.15432996E-01 4.76081860E-02-3.63877925E-05 3 1.24225089E-08-1.50813145E-12-5.82730214E+04 2.81992694E+01 4 OCH2OCHO 1/20/11 C 2H 3O 3 0G 300.000 5000.000 1426.000 21 1.24378042E+01 7.82259106E-03-2.82874305E-06 4.55808935E-10-2.71391601E-14 2 -4.44526361E+04-3.85337353E+01 3.92797655E+00 1.85731220E-02-4.14656828E-07 3 -6.94060480E-09 2.32311215E-12-4.07070844E+04 1.02048630E+01 4 HOCH2OCO 8/31/99 THERMC 2H 3O 3 0G 300.000 5000.000 1603.000 31 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1.80474065E-02-2.71519637E-06 3 -4.60918579E-09 1.70037078E-12-2.02910878E+04 1.71549722E+01 4 HE G 5/97HE 1 0 0 0 G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4 C3H8 G 2/00C 3 H 8 0 0 G 200.000 6000.00 1000.00 1 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4 NC3H7 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 1 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 IC3H7 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 1 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0.60568664E-09-0.36721455E-13 2 0.65859508E+05-0.26380088E+02 0.10442368E+01 0.44574721E-01-0.50980758E-04 3 0.29338989E-07-0.65246891E-11 0.67852460E+05 0.19034765E+02 4 C4H5C2H 0C 6H 6 0 0G 200.000 5000.000 1100.00 0 1 0.13903605E+02 0.17453182E-01-0.63026581E-05 0.10316520E-08-0.63440931E-13 2 0.35975470E+05-0.47671401E+02-0.23220260E+00 0.54092928E-01-0.36134322E-04 3 0.69104632E-08 0.13734168E-11 0.39978520E+05 0.25932864E+02 4 FULVENE 0C 6H 6 0 0G 200.000 5000.000 1000.00 0 1 0.11103525E+02 0.20600685E-01-0.75302224E-05 0.12388695E-08-0.75415976E-13 2 0.20361843E+05-0.36665197E+02-0.71813191E+00 0.37934312E-01 0.11398837E-04 3 -0.41333503E-07 0.18055927E-10 0.24223825E+05 0.27855714E+02 4 CHCCH2CH2CHCH2 C 6H 8 G 298.000 3000.000 1000.00 1 6.73656828E+00 3.59801214E-02-1.79442697E-05 4.36251971E-09-4.18063104E-13 2 2.66969542E+04-5.89162957E+00 6.81481260E-01 5.74228263E-02-4.59418624E-05 3 2.02499383E-08-3.69550697E-12 2.80468538E+04 2.40150759E+01 4 CH2CCHCH2CHCH2 C 6H 8 G 298.000 3000.000 1000.00 1 6.12935228E+00 3.64294776E-02-1.79425649E-05 4.29189667E-09-4.04087462E-13 2 2.64952935E+04-1.70336741E+00 3.40906598E+00 3.94865090E-02-1.07919414E-05 3 -8.29929939E-09 4.69973999E-12 2.74305565E+04 1.33764700E+01 4 C3H3 T 7/11C 3 H 3 0 0 G 200.000 6000.00 1000.000 1 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 C3H3O 1/31/13 C 3H 3O 1 0G 300.000 5000.000 1539.000 21 1.53343473E+01 3.37165935E-03-1.47376680E-06 2.68145680E-10-1.73488725E-14 2 2.24265932E+04-6.26451420E+01-1.26339760E+00 9.87046868E-03 3.01369100E-05 3 -3.05869836E-08 7.86111517E-12 3.15351916E+04 3.81681389E+01 4 C3H3O2H 1/31/13 C 3H 4O 2 0G 300.000 5000.000 1385.000 31 1.38152174E+01 8.62174763E-03-3.06710006E-06 4.88874247E-10-2.88888385E-14 2 6.29182941E+03-4.39151257E+01 1.09787313E+00 4.22717882E-02-3.83969355E-05 3 1.77405069E-08-3.27674312E-12 1.03592314E+04 2.30651783E+01 4 C2HCHO 1/31/13 C 3H 2O 1 0G 300.000 5000.000 2012.000 11 7.99952054E+00 7.07825497E-03-2.63086819E-06 4.33073185E-10-2.62003284E-14 2 8.71863156E+03-1.57226237E+01 4.20776611E+00 1.34382727E-02-5.15442099E-06 3 -2.24570818E-11 2.74111284E-13 1.02117375E+04 5.43871873E+00 4 C3H2 T12/00C 3 H 2 0 0 G 200.000 6000.00 1000.00 1 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04 4 C3H2(S) 0C 3H 2 0 0G 200.000 5000.000 900.00 0 1 0.77642570E+01 0.47112774E-02-0.16170637E-05 0.25472406E-09-0.15038572E-13 2 0.66849672E+05-0.15098549E+02 0.52976482E+01 0.16987466E-01-0.24266517E-04 3 0.18653681E-07-0.55763001E-11 0.67240466E+05-0.37540041E+01 4 C3H2C 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 1 0.65632680E+01 0.52363256E-02-0.17544830E-05 0.26866106E-09-0.15428509E-13 2 0.56514618E+05-0.12000607E+02 0.11295888E+01 0.17287401E-01-0.11366823E-04 3 0.34569296E-08-0.36615951E-12 0.58419080E+05 0.17331448E+02 4 H2CCC(S) 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 1 0.64888762E+01 0.53112789E-02-0.17809490E-05 0.27252642E-09-0.15619590E-13 2 0.63661864E+05-0.10064283E+02 0.37229726E+01 0.92589854E-02-0.23006191E-05 3 -0.10200808E-08 0.45374357E-12 0.64877289E+05 0.56865936E+01 4 C3H6OOH1-3 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1401.000 41 1.39130757E+01 1.40218463E-02-4.55921149E-06 6.84182417E-10-3.87696213E-14 2 -3.65650518E+03-4.21532559E+01 1.74271107E+00 4.53733504E-02-3.57580373E-05 3 1.48540053E-08-2.49981756E-12 2.32580844E+02 2.20973041E+01 4 C3H6OOH1-2 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1387.000 41 1.38088686E+01 1.43845650E-02-4.74440961E-06 7.19308280E-10-4.10654123E-14 2 -5.14352831E+03-4.20210765E+01 2.83631132E+00 3.88229894E-02-2.47944364E-05 3 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2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 TC4H9 T 6/04C 4 H 9 0 0 G 200.000 6000.00 1000.00 1 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 IC4H8 T05/09C 4 H 8 0 0 G 200.000 6000.00 1000.00 1 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 IC4H7 T05/04C 4 H 7 0 0 G 200.000 6000.00 1000.00 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 IC4H9O2 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1432.000 41 1.78793870E+01 1.82474607E-02-6.01252193E-06 9.11106794E-10-5.20018932E-14 2 -1.74569774E+04-6.61552973E+01 1.77219624E+00 5.34032789E-02-3.31041810E-05 3 9.24465657E-09-8.01706642E-13-1.17768774E+04 2.09581481E+01 4 TC4H9O2 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1380.000 41 1.80863238E+01 1.99282971E-02-6.98287309E-06 1.10171726E-09-6.46381057E-14 2 -2.04420664E+04-6.97533212E+01 2.63892371E+00 5.44717499E-02-3.75504698E-05 3 1.40479250E-08-2.27968600E-12-1.47598933E+04 1.40325533E+01 4 IC4H8O2H-I 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1414.000 51 1.83915486E+01 1.73042831E-02-5.66841018E-06 8.55414265E-10-4.86781778E-14 2 -9.48569748E+03-6.67673286E+01 1.86432620E-01 6.26430177E-02-4.83690886E-05 3 1.88657148E-08-2.91189385E-12-3.59086611E+03 2.97635367E+01 4 IC4H8O2H-T 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1413.000 51 1.69753885E+01 1.85198010E-02-6.09075415E-06 9.21673609E-10-5.25502501E-14 2 -1.14812757E+04-5.88259039E+01 3.84374544E+00 4.36800978E-02-2.07599526E-05 3 2.51709167E-09 5.41306513E-13-6.50766215E+03 1.34244877E+01 4 TC4H8O2H-I 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1379.000 51 1.81415374E+01 1.94699499E-02-6.82750014E-06 1.07773311E-09-6.32519099E-14 2 -1.23570939E+04-6.63491602E+01 3.54378349E+00 5.25201369E-02-3.69898493E-05 3 1.44634925E-08-2.47536050E-12-6.98183185E+03 1.27623539E+01 4 IC4H8O 9/ 1/12 C 4H 8O 1 0G 300.000 5000.000 1394.000 21 1.40433578E+01 2.05733637E-02-9.09519220E-06 1.73417298E-09-1.14908544E-13 2 -3.62275308E+04-6.90009668E+01-5.02573822E+00 7.51340960E-02-6.88668822E-05 3 3.12223247E-08-5.60128818E-12-3.07481413E+04 2.96284295E+01 4 CC4H8O 9/ 1/12 C 4H 8O 1 0G 300.000 5000.000 1431.000 11 1.51841776E+01 1.64656666E-02-5.33483091E-06 7.98149768E-10-4.51160381E-14 2 -3.33923434E+04-7.43746988E+01-6.56746688E+00 7.87298554E-02-7.33065478E-05 3 3.40602701E-08-6.15674656E-12-2.71582518E+04 3.80875851E+01 4 TC4H9O T08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 IC4H9O A08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 IC4H9O2H 9/ 1/12 C 4H 10O 2 0G 300.000 5000.000 1402.000 51 1.91651624E+01 1.93678648E-02-6.41984435E-06 9.76947752E-10-5.59299558E-14 2 -3.48790978E+04-7.42063787E+01-5.47969191E-01 6.57428787E-02-4.70123149E-05 3 1.65991096E-08-2.27331437E-12-2.82180462E+04 3.12961385E+01 4 TC4H9O2H 9/ 1/12 C 4H 10O 2 0G 300.000 5000.000 1382.000 51 1.90926853E+01 2.12697804E-02-7.46252626E-06 1.17841127E-09-6.91795087E-14 2 -3.77278405E+04-7.61321196E+01 4.45573540E-01 6.66153523E-02-5.20932123E-05 3 2.22301799E-08-4.00189859E-12-3.12260714E+04 2.37278262E+01 4 IC4H7O 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1386.000 21 1.33457615E+01 1.61218588E-02-5.44376403E-06 8.38199374E-10-4.83608280E-14 2 6.11443644E+02-4.36818838E+01 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 4 IC4H8OH 2/14/95 THERMC 4H 9O 1 0G 300.000 5000.000 1376.000 41 1.25605997E+01 2.10637488E-02-7.15019648E-06 1.10439262E-09-6.38428695E-14 2 -1.86203249E+04-3.67889430E+01 3.29612707E+00 3.47649647E-02-1.02505618E-05 3 -2.04641931E-09 1.18879408E-12-1.45627247E+04 1.58606320E+01 4 IO2C4H8OH 8/23/95 THERMC 4H 9O 3 0G 300.000 5000.000 1395.000 51 1.79798208E+01 2.13452115E-02-7.29108198E-06 1.13068846E-09-6.55402236E-14 2 -3.85769917E+04-6.23553522E+01 2.88826008E+00 5.80363124E-02-4.26690874E-05 3 1.71759332E-08-2.91842186E-12-3.33881503E+04 1.83381149E+01 4 IC3H7CHO 2/22/96 THERMC 4H 8O 1 0G 300.000 5000.000 1391.000 31 1.37501656E+01 1.83126722E-02-6.28572629E-06 9.78250756E-10-5.68538653E-14 2 -3.26936771E+04-4.77270548E+01-2.73021382E-01 4.89696307E-02-3.12770049E-05 3 1.00052945E-08-1.27512074E-12-2.76054737E+04 2.83451139E+01 4 TC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1389.000 21 1.31013047E+01 1.66391865E-02-5.68457623E-06 8.81808351E-10-5.11290161E-14 2 -1.30638647E+04-4.42705813E+01 1.87052762E+00 4.14869677E-02-2.66815701E-05 3 9.01531610E-09-1.27870633E-12-8.97730744E+03 1.66174178E+01 4 IC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33102250E+01 1.62097959E-02-5.57575891E-06 8.69003718E-10-5.05554202E-14 2 -7.62177931E+03-4.25050854E+01 5.21481767E-01 4.43114357E-02-2.86617314E-05 3 9.30319894E-09-1.20761563E-12-2.99677086E+03 2.68182130E+01 4 IC3H7CO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33305736E+01 1.61873930E-02-5.56711402E-06 8.67575951E-10-5.04696549E-14 2 -1.37307001E+04-4.33958746E+01 5.03452639E-01 4.41607510E-02-2.82139091E-05 3 8.93548675E-09-1.11327422E-12-9.07755468E+03 2.61991461E+01 4 IC4H8OOH-IO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1367.000 61 2.24664901E+01 2.09351287E-02-7.44324128E-06 1.18589255E-09-7.00546897E-14 2 -2.94495457E+04-8.54241451E+01 4.23354857E+00 5.63088857E-02-3.15672522E-05 3 7.79536931E-09-6.21665008E-13-2.22782534E+04 1.52623111E+01 4 IC4H8OOH-TO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1385.000 61 2.32464612E+01 1.88384513E-02-6.40938087E-06 9.92649459E-10-5.75275879E-14 2 -3.16533132E+04-8.88301710E+01 3.36413530E+00 6.93742776E-02-5.70416393E-05 3 2.46040165E-08-4.32848680E-12-2.51137558E+04 1.65767339E+01 4 TC4H8OOH-IO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1385.000 61 2.32464612E+01 1.88384513E-02-6.40938087E-06 9.92649459E-10-5.75275879E-14 2 -3.16533132E+04-8.88301710E+01 3.36413530E+00 6.93742776E-02-5.70416393E-05 3 2.46040165E-08-4.32848680E-12-2.51137558E+04 1.65767339E+01 4 IC4KETII 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1387.000 51 1.95143059E+01 1.82377395E-02-6.38908606E-06 1.00801571E-09-5.91440350E-14 2 -4.46884836E+04-7.17167584E+01 1.15501614E+00 6.10622345E-02-4.49711323E-05 3 1.70514654E-08-2.65948602E-12-3.82747956E+04 2.69612235E+01 4 IC4KETIT 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1388.000 51 2.09369850E+01 1.71090955E-02-6.01892169E-06 9.52353863E-10-5.59926176E-14 2 -4.77819819E+04-8.27717611E+01 1.14243741E+00 6.33840797E-02-4.73084738E-05 3 1.77145373E-08-2.67265475E-12-4.09366796E+04 2.34844867E+01 4 IC4H7OH 4/ 8/97 THERMC 4H 8O 1 0G 300.000 5000.000 1384.000 31 1.35043419E+01 1.78646968E-02-5.99304371E-06 9.18717641E-10-5.28435302E-14 2 -2.58255688E+04-4.44645715E+01 1.69099899E+00 4.27168891E-02-2.49281695E-05 3 7.00961522E-09-7.23262828E-13-2.14512334E+04 1.99500833E+01 4 IC4H6OH 8/19/95 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.40310926E+01 1.55317541E-02-5.32754961E-06 8.28785902E-10-4.81545257E-14 2 -7.69378228E+03-4.76555306E+01 8.63371227E-01 4.68711282E-02-3.43580339E-05 3 1.33031052E-08-2.13914975E-12-3.14948305E+03 2.29075523E+01 4 IC3H5CHO 7/19/95 THERMC 4H 6O 1 0G 300.000 5000.000 1396.000 21 1.36203958E+01 1.37917192E-02-4.73370118E-06 7.36655226E-10-4.20097974E-14 2 -2.00025274E+04-4.73184531E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 4 IC3H5CO 4/ 3/ 0 THERMC 4H 5O 1 0G 300.000 5000.000 1397.000 21 1.30667437E+01 1.16704244E-02-3.99106523E-06 6.19498148E-10-3.59348249E-14 2 -3.36519344E+03-4.35803090E+01 1.85097069E+00 4.18855846E-02-3.62553731E-05 3 1.65690659E-08-3.05850846E-12 1.70381441E+02 1.53014433E+01 4 IC4H7OOH 7/19/95 THERMC 4H 8O 2 0G 300.000 5000.000 1392.00 41 1.69234564E+01 1.78396769E-02-6.14273279E-06 9.57895028E-10-5.57438304E-14 2 -2.00040686E+04-5.94746070E+01 2.99117402E+00 5.03349278E-02-3.56280061E-05 3 1.33952154E-08-2.11053409E-12-1.51095046E+04 1.54537413E+01 4 IC3H6CO 03/03/95 THERMC 4H 6O 1 0G 300.000 5000.000 1397.00 41 1.32548232E+01 1.40142787E-02-4.78910215E-06 7.42924342E-10-4.30737566E-14 2 -2.00529779E+04-4.44810221E+01 2.28039055E+00 4.17016989E-02-3.25089661E-05 3 1.37243419E-08-2.40573132E-12-1.63939712E+04 1.38187714E+01 4 TC3H6OCHO 8/25/95 THERMC 4H 7O 2 0G 300.000 5000.000 1394.00 31 1.70371287E+01 1.54400645E-02-5.28332886E-06 8.21085347E-10-4.76898429E-14 2 -2.75871941E+04-6.37271230E+01 3.70830259E-01 5.38475661E-02-3.82477565E-05 3 1.32882237E-08-1.79228730E-12-2.18391262E+04 2.58142112E+01 4 TC3H6OHCHO 8/ 1/95 THERMC 4H 8O 2 0G 300.000 5000.000 1396.00 41 1.70788996E+01 1.74005554E-02-5.93008112E-06 9.18860909E-10-5.32512140E-14 2 -5.38730427E+04-6.38638754E+01 2.10033500E-01 5.63086284E-02-3.95158669E-05 3 1.37780428E-08-1.89068805E-12-4.80402638E+04 2.67836070E+01 4 C3H6OH2-1 8/ 9/ 4 THERMC 3H 7O 1 0G 300.000 5000.000 1392.000 31 1.12222277E+01 1.36444398E-02-4.51406709E-06 7.10523275E-10-4.22690392E-14 2 -1.75350136E+04-3.18911926E+01 1.09670360E+00 3.80727565E-02-2.75022497E-05 3 1.07477493E-08-1.74895773E-12-1.40764487E+04 2.22475799E+01 4 IC3H5OH 8/ 1/95 THERMC 3H 6O 1 0G 300.000 5000.000 1374.00 21 1.07381025E+01 1.31698194E-02-4.41529622E-06 6.77009837E-10-3.89608901E-14 2 -2.47298321E+04-3.13634050E+01 1.58376391E+00 3.16215366E-02-1.73664942E-05 3 4.18927663E-09-2.79899620E-13-2.12643496E+04 1.88313766E+01 4 TC3H6O2CHO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1386.00 41 1.85534443E+01 1.68774389E-02-5.90752965E-06 9.31518085E-10-5.46345187E-14 2 -2.85447191E+04-6.82486667E+01 2.17883383E+00 5.41595832E-02-3.83435886E-05 3 1.38308104E-08-2.04190147E-12-2.27394154E+04 2.00751264E+01 4 TC3H6O2HCO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06472678E+01 1.48526500E-02-5.25104875E-06 8.33619219E-10-4.91256069E-14 2 -2.88719869E+04-7.95951389E+01 2.03864428E+00 5.80421003E-02-4.32123528E-05 3 1.58792094E-08-2.32209543E-12-2.24284673E+04 2.03680990E+01 4 IC3H5O2HCHO 8/2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06288832E+01 1.48625539E-02-5.25305276E-06 8.33772951E-10-4.91277401E-14 2 -2.27589076E+04-7.82962888E+01 2.05984770E+00 5.82331716E-02-4.37672100E-05 3 1.63249918E-08-2.43462051E-12-1.63496250E+04 2.13687921E+01 4 CH2CCH2OH 9/ 8/95 THERMC 3H 5O 1 0G 300.000 5000.000 1372.00 21 9.70702027E+00 1.13972660E-02-3.77993962E-06 5.75209277E-10-3.29229125E-14 2 9.13212884E+03-2.25012933E+01 2.88422544E+00 2.42428071E-02-1.14152268E-05 3 1.71775334E-09 1.42177454E-13 1.17935615E+04 1.52102335E+01 4 TC4H8CHO 9/ 7/95 THERMC 5H 9O 1 0G 300.000 5000.000 1397.00 41 1.79663933E+01 1.94207117E-02-6.67409451E-06 1.03969221E-09-6.04702651E-14 2 -1.33368585E+04-6.79819424E+01-9.58078294E-01 6.42003258E-02-4.70776827E-05 3 1.75737698E-08-2.64896151E-12-6.86582501E+03 3.33781112E+01 4 O2C4H8CHO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1395.00 51 2.12629904E+01 2.14072282E-02-7.38342949E-06 1.15281523E-09-6.71508438E-14 2 -3.16854524E+04-7.99828703E+01 1.91847699E+00 6.67245869E-02-4.80871046E-05 3 1.78588690E-08-2.71163880E-12-2.49837984E+04 2.38577867E+01 4 O2HC4H8CO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1394.00 61 2.38219630E+01 1.91411448E-02-6.67919154E-06 1.05127303E-09-6.15876805E-14 2 -3.23093973E+04-9.42580755E+01 1.82607262E+00 6.93466111E-02-4.93125140E-05 3 1.69848340E-08-2.26117657E-12-2.46578311E+04 2.41167544E+01 4 C3H5OH T06/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 TIC4H7Q2-I 5/ 6/96 THERMC 4H 9O 4 0G 300.000 5000.000 1400.000 71 2.33848631E+01 1.87070035E-02-6.44021945E-06 1.00428123E-09-5.84468189E-14 2 -2.61180902E+04-8.76610135E+01 4.48426361E+00 6.61225007E-02-5.27349018E-05 3 2.18215585E-08-3.66788946E-12-1.98906586E+04 1.26719614E+01 4 IIC4H7Q2-I 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1394.000 71 2.30500244E+01 1.92149194E-02-6.66622576E-06 1.04495725E-09-6.10370520E-14 2 -2.32086881E+04-8.39949885E+01 4.93055661E+00 6.05819201E-02-4.23665566E-05 3 1.49122008E-08-2.10978665E-12-1.68415495E+04 1.36228018E+01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 2.15070321E+01 2.05359839E-02-7.12383399E-06 1.11655053E-09-6.52112103E-14 2 -2.51117508E+04-7.43379783E+01 8.16274487E+00 4.34463050E-02-1.76972456E-05 3 4.88790666E-10 9.03915465E-13-1.96501749E+04 2.62067299E-01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 1.59247008E+01 2.59703101E-02-8.86821278E-06 1.37514707E-09-7.97105419E-14 2 -2.60824218E+04-6.16997349E+01-1.67881131E+00 6.41231428E-02-3.96458285E-05 3 1.23445155E-08-1.53325385E-12-1.96474971E+04 3.39348804E+01 4 C5H11-1 8/26/12 C 5H 11 0 0G 300.000 5000.000 1388.000 41 1.53651225E+01 2.42905756E-02-8.37500700E-06 1.30708059E-09-7.61062254E-14 2 -7.96984064E+02-5.51456602E+01-3.28518887E-01 5.73740687E-02-3.45622570E-05 3 1.06550981E-08-1.36182967E-12 5.11009538E+03 3.05737882E+01 4 C5H11-2 8/26/12 C 5H 11 0 0G 300.000 5000.000 1389.000 41 1.49269509E+01 2.45505750E-02-8.44033262E-06 1.31477729E-09-7.64544033E-14 2 -2.25446647E+03-5.23093796E+01-7.43804386E-01 5.63967863E-02-3.17173658E-05 3 8.41850668E-09-7.99507437E-13 3.72139256E+03 3.36368332E+01 4 C5H11-3 8/26/12 C 5H 11 0 0G 300.000 5000.000 1389.000 41 1.49269509E+01 2.45505750E-02-8.44033262E-06 1.31477729E-09-7.64544033E-14 2 -2.25446647E+03-5.29988612E+01-7.43804386E-01 5.63967863E-02-3.17173658E-05 3 8.41850668E-09-7.99507437E-13 3.72139256E+03 3.29473516E+01 4 C5H81-3 3/27/97 THERMC 5H 8 0 0G 300.000 5000.000 1396.000 21 1.45574490E+01 1.80939266E-02-6.21671892E-06 9.67920254E-10-5.62629326E-14 2 1.22365462E+03-5.43889766E+01-2.32617433E+00 6.38696042E-02-5.57052591E-05 3 2.58049480E-08-4.83405924E-12 6.55183321E+03 3.42036513E+01 4 C5H10-1 9/ 1/12 C 5H 10 0 0G 300.000 5000.000 1396.000 31 1.44098998E+01 2.26138537E-02-7.71567509E-06 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0.49887266E+05 4 H2C4O 120189H 2C 4O 1 G 0300.00 4000.00 1000.00 1 0.01026888E+03 0.04896164E-01-0.04885081E-05-0.02708566E-08 0.05107013E-12 2 0.02346903E+06-0.02815985E+03 0.04810971E+02 0.01313999E+00 0.09865073E-05 3 -0.06120720E-07 0.01640003E-10 0.02545803E+06 0.02113424E+02 4 C6H2 P 1/93C 6H 2 0 0G 300.000 3000.00 1000.00 1 0.13226281E+02 0.73904302E-02-0.22715381E-05 0.25875217E-09-0.55356741E-14 2 0.80565258E+05-0.41201176E+02-0.15932624E+01 0.80530145E-01-0.14800649E-03 3 0.13300031E-06-0.45332313E-10 0.83273227E+05 0.27980873E+02 4 C6H3 H6W/94C 6H 3 0 0G 300.000 3000.00 1000.00 1 0.58188343E+01 0.27933408E-01-0.17825427E-04 0.53702536E-08-0.61707627E-12 2 0.85188250E+05-0.92147827E+00 0.11790619E+01 0.55547360E-01-0.73076168E-04 3 0.52076736E-07-0.15046964E-10 0.85647312E+05 0.19179199E+02 4 L-C6H4 H6W/94C 6H 4 0 0G 300.000 3000.00 1000.00 1 0.12715182E+02 0.13839662E-01-0.43765440E-05 0.31541636E-09 0.46619026E-13 2 0.57031148E+05-0.39464600E+02 0.29590225E+00 0.58053318E-01-0.67766756E-04 3 0.43376762E-07-0.11418864E-10 0.60001371E+05 0.22318970E+02 4 C-C6H4 H6W/94C 6H 4 0 0G 300.000 3000.00 1000.00 1 0.13849209E+02 0.78807920E-02 0.18243836E-05-0.21169166E-08 0.37459977E-12 2 0.47446340E+05-0.50404953E+02-0.30991268E+01 0.54030564E-01-0.40839004E-04 3 0.10738837E-07 0.98078490E-12 0.52205711E+05 0.37415207E+02 4 C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1000. 1 0.14912073E+02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 -0.18375199E+05-0.55924103E+02-0.16956539E+01 0.52271299E-01-0.72024050E-05 3 -0.35859603E-07 0.20449073E-10-0.13284121E+05 0.32542160E+02-0.11594207E+05 4 C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000. 1 1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2 2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3 -5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 4 P-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 1.23423732E+01 2.40612690E-02-1.16565184E-05 2.71393504E-09-2.47643065E-13 2 -2.06185312E+04-4.08244024E+01-2.43170113E+00 6.87937608E-02-6.41382837E-05 3 3.08126855E-08-5.99832072E-12-1.65696994E+04 3.48309430E+01 4 P-C6H3O2 AK0505C 6H 3O 2 0G 270.000 3000.000 1290.00 1 1.22963699E+01 2.15055142E-02-1.07516136E-05 2.57528163E-09-2.41023652E-13 2 1.15428998E+04-3.72584002E+01-1.57852347E+00 6.55376473E-02-6.50308721E-05 3 3.32026554E-08-6.86665555E-12 1.51750093E+04 3.31518638E+01 4 O-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 1.23614349E+01 2.40491397E-02-1.16529057E-05 2.71332785E-09-2.47593219E-13 2 -1.67079717E+04-4.00310857E+01-2.36179712E+00 6.86058343E-02-6.39129516E-05 3 3.06903009E-08-5.97357785E-12-1.26704431E+04 3.53724482E+01 4 !C5H5 C 5 H 5 G250.000 5000.000 995.00 1 ! 9.56337366E+00 1.74277088E-02-6.86085196E-06 1.23916759E-09-8.41087417E-14 2 ! 2.81845298E+04-2.81373712E+01 5.16970848E-01 2.76670206E-02 2.33775674E-05 3 !-5.70072196E-08 2.66905847E-11 3.12367412E+04 2.17162771E+01 3.27225830E+04 4 !C5H6 C 5 H 6 G250.000 5000.000 995.00 1 ! 8.54224876E+00 2.14442757E-02-8.49864028E-06 1.54187677E-09-1.04980310E-13 2 ! 1.27177699E+04-2.43630856E+01 2.02640754E-01 2.16857125E-02 4.89543516E-05 3 !-8.47163463E-08 3.67450866E-11 1.59781268E+04 2.38173249E+01 1.72796300E+04 4 C5H5OH 5/ 2/91 THE.MC 5H 6O 1 0G 300.000 5000.000 1398.000 11 1.53433477E+01 1.50754059E-02-5.13553582E-06 7.95807816E-10-4.61311517E-14 2 -1.19645453E+04-5.85204430E+01-4.26822012E+00 6.62446749E-02-5.68494038E-05 3 2.46858526E-08-4.26820696E-12-5.75581338E+03 4.47962850E+01 4 C5H4O T 8/99C 5H 4O 1 0G 200.000 6000.000 1000. 1 1.00806824E+01 1.61143465E-02-5.83314509E-06 9.46759320E-10-5.68972206E-14 2 1.94364771E+03-2.94521623E+01 2.64576497E-01 3.34873827E-02 1.67738470E-06 3 -2.96207455E-08 1.54431476E-11 5.11159287E+03 2.35409513E+01 6.64245999E+03 4 C5H5O 5/16/90 THERMC 5H 5O 1 0G 300.000 5000.000 1392.000 01 1.48322894E+01 1.40483376E-02-4.92302051E-06 7.77041219E-10-4.56103939E-14 2 1.45523665E+04-5.73228191E+01-2.83112840E+00 5.67277287E-02-4.44757303E-05 3 1.74924447E-08-2.76004847E-12 2.04992154E+04 3.69634411E+01 4 C5H4OH T 8/99C 5H 5O 1 0G 200.000 6000.000 1000. 1 1.33741248E+01 1.51996469E-02-5.45685046E-06 8.80944866E-10-5.27493258E-14 2 2.20358027E+03-4.59569069E+01-1.28398054E+00 4.90298511E-02-1.35844414E-05 3 -2.92983743E-08 1.90820619E-11 6.37364803E+03 3.08073591E+01 8.00114499E+03 4 C6H5OO 3/26/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 1.67078262E+01 1.62326229E-02-5.47969630E-06 8.43510060E-10-4.86562431E-14 2 8.14242915E+03-6.08346973E+01-2.99164672E+00 7.03857150E-02-6.34400574E-05 3 2.91548920E-08-5.30706938E-12 1.41320240E+04 4.20142955E+01 4 C6H5OOH 3/26/ 9 THERMC 6H 6O 2 0G 300.000 5000.000 1404.000 21 1.92317474E+01 1.63154699E-02-5.53448904E-06 8.55059974E-10-4.94583790E-14 2 -1.01971012E+04-7.61674471E+01-4.03105975E+00 7.96101888E-02-7.21655013E-05 3 3.27610696E-08-5.85584239E-12-3.10973017E+03 4.54324978E+01 4 C6H4OH 4/ 9/ 9 THERMC 6H 5O 1 0G 300.000 5000.000 1402.000 11 1.73187560E+01 1.36366984E-02-4.68316332E-06 7.29071204E-10-4.23805358E-14 2 1.14990276E+04-6.89986593E+01-5.99875435E+00 8.59063379E-02-9.12525636E-05 3 4.72275890E-08-9.35576749E-12 1.78621926E+04 4.99931427E+01 4 HOC6H4OH 4/ 9/ 9 THERMC 6H 6O 2 0G 300.000 5000.000 1405.000 21 2.31394847E+01 1.31873680E-02-4.49072464E-06 6.95268891E-10-4.02643108E-14 2 -4.25885990E+04-1.02692352E+02-8.68529064E+00 1.17282933E-01-1.33754802E-04 3 7.16697462E-08-1.44385730E-11-3.44903827E+04 5.77087257E+01 4 OC6H4OH 4/ 9/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 2.22718210E+01 1.21038561E-02-4.18429526E-06 6.54475399E-10-3.81746504E-14 2 -2.34827539E+04-9.61035467E+01-8.02205657E+00 1.09403210E-01-1.23489276E-04 3 6.56286805E-08-1.31527870E-11-1.55949156E+04 5.72175202E+01 4 P-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.82799770E+01 1.59280974E-02-5.50765220E-06 8.61649836E-10-5.02677539E-14 2 -6.25907994E+01-7.25809444E+01-3.29683290E+00 7.27365977E-02-6.36158220E-05 3 2.80683553E-08-4.92279426E-12 6.73402222E+03 4.09349895E+01 4 O-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.84625733E+01 1.57607263E-02-5.44671499E-06 8.51765760E-10-4.96759541E-14 2 -1.72770226E+02-7.28742484E+01-2.65459198E+00 7.17179095E-02-6.31552372E-05 3 2.81132946E-08-4.97463333E-12 6.45283150E+03 3.81123139E+01 4 C#CC*CCJ GLAR C 5H 5 0 0G 300.000 5000.000 1396.000 11 1.41230912E+01 1.14233190E-02-3.95851276E-06 6.20128961E-10-3.62097887E-14 2 4.25158384E+04-5.02942871E+01-6.16143558E-01 5.06466579E-02-4.48561743E-05 3 2.02459419E-08-3.64542145E-12 4.71532377E+04 2.71623299E+01 4 C5H6-L 2/ 5/ 9 THERMC 5H 6 0 0G 300.000 5000.000 1372.000 21 1.29600892E+01 1.48953758E-02-5.23622902E-06 8.27916389E-10-4.86464523E-14 2 2.38180800E+04-4.25312093E+01 3.58448213E+00 3.24459626E-02-1.70150991E-05 3 4.22715914E-09-4.18452556E-13 2.76514681E+04 9.60644208E+00 4 CJ*CC*CC*O 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1396.000 21 1.62360823E+01 1.18297101E-02-4.11454219E-06 6.46026823E-10-3.77767639E-14 2 1.93499885E+04-5.83498817E+01-5.06628841E-01 6.04671965E-02-5.97396749E-05 3 2.96804228E-08-5.76240010E-12 2.42765544E+04 2.82994148E+01 4 C*CC*CCJ*O 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1399.000 11 1.53178248E+01 1.27352911E-02-4.35882964E-06 6.76912763E-10-3.92771371E-14 2 7.60582726E+03-5.43599625E+01-2.18492198E-01 5.92100223E-02-5.89241174E-05 3 2.97411920E-08-5.85244770E-12 1.20600764E+04 2.55968530E+01 4 CJ*CC*O 4/ 8/94 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 11 1.07482537E+01 6.19822688E-03-2.06130981E-06 3.14418872E-10-1.80309517E-14 2 1.51410162E+04-3.01266033E+01 1.46654466E+00 3.23390476E-02-3.05588208E-05 3 1.44081861E-08-2.65600505E-12 1.78850058E+04 1.80850321E+01 4 C5H3O TAK0905C 5H 3O 1 0G 300.000 3500.000 1500.00 1 1.19961781E+01 1.34287065E-02-5.90045309E-06 1.22553862E-09-9.86114716E-14 2 2.89592010E+04-4.07548249E+01-3.03242604E+00 5.43937201E-02-4.95018348E-05 3 2.25523751E-08-4.10727920E-12 3.35644081E+04 3.78374823E+01 4 OC5H7O 1/22/ 9 WKM C 5H 7O 2 0G 300.000 5000.000 1375.000 31 1.65416953E+01 1.86677673E-02-6.44836048E-06 1.00787611E-09-5.87521858E-14 2 -2.82017168E+04-5.47258181E+01 4.88394767E+00 4.03401300E-02-1.97774150E-05 3 3.68903501E-09-3.40202384E-14-2.35295942E+04 9.97070337E+00 4 C*CCJC*COH 10/6/95 Z&B C 5H 7O 1 0G 300.000 5000.000 1397.000 31 1.67465815E+01 1.58357240E-02-5.44954706E-06 8.49881387E-10-4.94743246E-14 2 -4.30972870E+03-6.19378748E+01-2.91175436E+00 6.69362484E-02-5.71603047E-05 3 2.48753749E-08-4.33243894E-12 1.96441523E+03 4.17454344E+01 4 C*CC*CC 3/1/95 Z&B C 5H 8 0 0G 300.000 5000.000 1395.000 21 1.41303131E+01 1.81877961E-02-6.19208788E-06 9.58333792E-10-5.54785472E-14 2 2.25907168E+03-5.11705577E+01-1.19376866E+00 5.65474329E-02-4.39472481E-05 3 1.82341266E-08-3.12226566E-12 7.36084709E+03 3.02808980E+01 4 C*CC*CCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 1.63079670E+01 1.79957763E-02-6.03115896E-06 9.23992259E-10-5.31254053E-14 2 -1.58204603E+04-5.84137244E+01-5.31488384E-01 6.06983915E-02-4.81499862E-05 3 2.00308244E-08-3.38987282E-12-1.03301302E+04 3.07961436E+01 4 C*CCJC*O Z&B C 4H 5O 1 0G 300.000 5000.000 1385.000 11 1.22833215E+01 1.26428506E-02-4.31034879E-06 6.68415867E-10-3.87693974E-14 2 1.86818728E+03-3.84807909E+01-4.83886977E-01 4.23431670E-02-3.05389089E-05 3 1.11441978E-08-1.63863920E-12 6.28635090E+03 3.00860103E+01 4 OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 1.41894774E+01 1.53345510E-02-5.24594862E-06 8.14655154E-10-4.72759368E-14 2 -4.10001835E+04-4.43771751E+01 4.21628848E+00 3.57422725E-02-2.04226185E-05 3 5.63821367E-09-5.88888993E-13-3.72055911E+04 1.02814620E+01 4 OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 1.32138775E+01 1.37339051E-02-4.62639517E-06 7.10941370E-10-4.09538499E-14 2 -2.16535271E+04-3.64185255E+01 4.60550978E+00 3.30498712E-02-2.13102363E-05 3 7.37021089E-09-1.08289438E-12-1.85460831E+04 1.01599453E+01 4 HOC*CC*O 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 1.66505478E+01 6.11745137E-03-2.09080785E-06 3.24985683E-10-1.88875073E-14 2 -3.82179939E+04-6.36794754E+01-2.01837189E+00 6.26539783E-02-6.73359280E-05 3 3.39430425E-08-6.48917648E-12-3.31367523E+04 3.18162860E+01 4 HOC*CCJ*O 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 1.52720985E+01 5.02586331E-03-1.68408578E-06 2.58390706E-10-1.48849424E-14 2 -1.98506828E+04-5.54641734E+01 6.07270082E-01 4.96011303E-02-5.32300885E-05 3 2.68392951E-08-5.13094510E-12-1.58814562E+04 1.94817133E+01 4 C2H2OH H 3C 2O 1 0G 300.00 5000.00 1000.00 1 6.81339897E+00 8.05827723E-03-3.11728612E-06 5.54590896E-10-3.71804255E-14 2 1.31583034E+04-1.09863525E+01 5.62397968E-01 2.64598620E-02-2.28453705E-05 3 9.14478695E-09-1.06711936E-12 1.48374643E+04 2.10439544E+01 4 O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 1.09910849E+01 7.46985861E-03-2.75568271E-06 4.51353051E-10-2.72108652E-14 2 -3.51335323E+04-2.11652231E+01 8.91497688E+00 8.60571847E-03 5.24416766E-07 3 -2.79301331E-09 7.62963051E-13-3.40867754E+04-8.72978273E+00 4 HCOH MAR94 C 1H 2O 1 0G 300. 5000. 1398. 1 9.18749272E+00 1.52011152E-03-6.27603516E-07 1.09727989E-10-6.89655128E-15 2 7.81364593E+03-2.73434214E+01-2.82157421E+00 3.57331702E-02-3.80861580E-05 3 1.86205951E-08-3.45957838E-12 1.12956672E+04 3.48487757E+01 4 C2H3OH 2/ 3/ 9 THERMC 2H 4O 1 0G 300.000 5000.000 1410.000 11 8.32598158E+00 8.03387281E-03-2.63928405E-06 3.98410726E-10-2.26551155E-14 2 -1.83221436E+04-2.02080305E+01-1.27972260E-01 3.38506073E-02-3.30644935E-05 3 1.64858739E-08-3.19935455E-12-1.59914544E+04 2.30438601E+01 4 O2CH2CHO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1393.000 01 1.11807543E+01 9.14479256E-03-3.15089833E-06 4.91944238E-10-2.86639180E-14 2 -1.55790331E+04-2.87892740E+01-1.29465843E+00 4.44936393E-02-4.26577074E-05 3 2.07391950E-08-3.96828771E-12-1.18275628E+04 3.60778797E+01 4 HO2CH2CO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1386.000 01 1.04146322E+01 1.12680116E-02-5.17494839E-06 1.00333285E-09-6.68165911E-14 2 -1.40955672E+04-2.27894400E+01 2.22681686E+00 3.56781380E-02-3.26401909E-05 3 1.47651988E-08-2.64794380E-12-1.18735095E+04 1.91581197E+01 4 SC3H4OH 3/28/13 C 3H 5O 1 0G 300.000 5000.000 1407.000 21 1.20968484E+01 9.43976596E-03-3.10773897E-06 4.69609188E-10-2.67165710E-14 2 -3.85854894E+02-3.76795997E+01 1.72870561E+00 4.41015870E-02-4.72013860E-05 3 2.52073596E-08-5.13375710E-12 2.22720503E+03 1.43928257E+01 4 CH3CHCHO 12/ 1/99 THERMC 3H 5O 1 0G 300.000 5000.000 1385.000 21 1.02647528E+01 1.17295061E-02-4.06267561E-06 6.36086751E-10-3.71220190E-14 2 -7.25910488E+03-2.91646638E+01 1.54196914E+00 3.03297391E-02-1.88922690E-05 3 5.92263358E-09-7.53762316E-13-4.01761098E+03 1.83707011E+01 4 PC3H4OH-2 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1403.000 21 1.07164095E+01 1.06066461E-02-3.51374060E-06 5.33713932E-10-3.04901511E-14 2 4.98486803E+03-2.98329329E+01 1.42757363E+00 3.64825569E-02-3.18007132E-05 3 1.46914605E-08-2.72331227E-12 7.80342663E+03 1.85890339E+01 4 SC3H4OH-1 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1410.000 21 1.25628085E+01 8.58651176E-03-2.72582845E-06 4.01908549E-10-2.24787697E-14 2 3.96526183E+03-4.16107625E+01 2.55744565E-01 4.74882684E-02-4.94984843E-05 3 2.53799319E-08-4.97487174E-12 7.19097870E+03 2.08288803E+01 4 IC3H5O 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1397.000 21 1.23529178E+01 9.83087082E-03-3.37836468E-06 5.26074995E-10-3.05827836E-14 2 1.05079663E+03-4.24057711E+01 6.71872962E-01 4.46259031E-02-4.42421428E-05 3 2.23584078E-08-4.41548328E-12 4.43070338E+03 1.77897863E+01 4 SC3H5OH 2/ 3/ 9 C 3H 6O 1 0G 300.000 5000.000 1404.000 21 1.11222064E+01 1.27745410E-02-4.25315532E-06 6.48216484E-10-3.71190850E-14 2 -2.36690795E+04-3.41335182E+01-3.53977226E-02 4.34969453E-02-3.74479918E-05 3 1.70906074E-08-3.13775054E-12-2.02502608E+04 2.41528201E+01 4 C6H11 C 6 H 11 G100.000 5000.000 1258.20 1 1.13629241E+01 3.32027833E-02-1.26820422E-05 2.25518835E-09-1.52582242E-13 2 1.21188102E+04-2.80854603E+01 2.64055302E+00 4.43747867E-02-6.26124800E-06 3 -1.16062670E-08 4.67988886E-12 1.56242965E+04 2.12065144E+01 4 H2COCOCH3 7/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1412.000 21 3.79062737E+01 5.42971051E-03-3.33938604E-06 8.33177683E-10-7.95831961E-14 2 -2.09703405E+04-1.40902518E+02 4.11384586E+01-7.62663758E-05-3.51139955E-08 3 -1.14125528E-12-3.30331004E-15-2.24026434E+04-1.59157172E+02 4 CCYCOO 7/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1398.000 21 1.52842170E+01 9.91133864E-03-3.41434716E-06 5.32813858E-10-3.10289585E-14 2 1.41164858E+03-5.24636435E+01 2.55262174E+00 4.36110094E-02-3.81896570E-05 3 1.69947150E-08-3.01394020E-12 5.41657441E+03 1.44748296E+01 4 TC3H5OO 6/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1398.000 21 1.44892862E+01 1.06189587E-02-3.66414488E-06 5.72282956E-10-3.33427783E-14 2 -2.14964368E+03-4.82072152E+01 2.32747386E+00 4.28458215E-02-3.71917675E-05 3 1.66530071E-08-2.99207781E-12 1.69979772E+03 1.57682500E+01 4 cy(CJCCCC) C 5 H 9 G 3E+02 1E+03 6E+02 1 -1.22792398E+00 3.58055323E-02 3.35582231E-05-7.13287163E-08 3.18281993E-11 2 1.15391896E+04 3.14847993E+01-1.22792398E+00 3.58055323E-02 3.35582231E-05 3 -7.13287163E-08 3.18281993E-11 1.15391896E+04 3.14847993E+01 4 C*CCCC*O C 5 O 1 H 8 G 3E+02 1E+03 6E+02 1 5.73084267E+00 1.99430238E-02 3.77135520E-05-5.82387829E-08 2.31845126E-11 2 -1.50460165E+04 5.46952522E+00 5.73084267E+00 1.99430238E-02 3.77135520E-05 3 -5.82387829E-08 2.31845126E-11-1.50460165E+04 5.46952522E+00 4 C6H9O4r_Olef_13 C 6 O 4 H 9 G 3E+02 1E+03 6E+02 1 -3.36596053E+00 1.37074756E-01-2.02289794E-04 1.64104739E-07-5.44542443E-11 2 1.43592115E+03 4.48463958E+01-3.36596053E+00 1.37074756E-01-2.02289794E-04 3 1.64104739E-07-5.44542443E-11 1.43592115E+03 4.48463958E+01 4 C4H8O_Olef_1 C 4 O 1 H 8 G 3E+02 1E+03 6E+02 1 7.58655279E-01 5.60555489E-02-5.15820383E-05 2.61810966E-08-5.27185175E-12 2 -2.25280895E+04 2.21099822E+01 7.58655279E-01 5.60555489E-02-5.15820383E-05 3 2.61810966E-08-5.27185175E-12-2.25280895E+04 2.21099822E+01 4 C6H10_Olef_6 C 6 H 10 G 3E+02 1E+03 6E+02 1 2.73653094E+00 3.46681417E-02 3.81285890E-05-7.58567975E-08 3.30951942E-11 2 3.36056675E+03 1.48044786E+01 2.73653094E+00 3.46681417E-02 3.81285890E-05 3 -7.58567975E-08 3.30951942E-11 3.36056675E+03 1.48044786E+01 4 C5H6O_Olef_1 C 5 O 1 H 6 G 3E+02 1E+03 6E+02 1 -5.60395793E+00 9.66315214E-02-1.31318303E-04 9.62748696E-08-2.87375144E-11 2 -4.22577303E+03 4.78411122E+01-5.60395793E+00 9.66315214E-02-1.31318303E-04 3 9.62748696E-08-2.87375144E-11-4.22577303E+03 4.78411122E+01 4 C6H10_Olef_3 C 6 H 10 G 3E+02 1E+03 6E+02 1 5.58428633E+00 2.41515267E-02 4.24982128E-05-6.75738305E-08 2.73631976E-11 2 6.19830319E+03 4.44605027E+00 5.58428633E+00 2.41515267E-02 4.24982128E-05 3 -6.75738305E-08 2.73631976E-11 6.19830319E+03 4.44605027E+00 4 C6H11r_Olef_7 C 6 H 11 G 3E+02 1E+03 6E+02 1 4.91319024E+00 3.21131405E-02 2.96633475E-05-5.66811380E-08 2.37985959E-11 2 1.60010795E+04 6.48426297E+00 4.91319024E+00 3.21131405E-02 2.96633475E-05 3 -5.66811380E-08 2.37985959E-11 1.60010795E+04 6.48426297E+00 4 C4H8O_Olef_2 C 4 O 1 H 8 G 3E+02 1E+03 6E+02 1 3.01991296E+00 3.40455054E-02-1.61611631E-06-1.99138933E-08 1.01683877E-11 2 -2.11564864E+04 1.54017463E+01 3.01991296E+00 3.40455054E-02-1.61611631E-06 3 -1.99138933E-08 1.01683877E-11-2.11564864E+04 1.54017463E+01 4 C6H9O2r_Olef_6 C 6 O 2 H 9 G 3E+02 1E+03 6E+02 1 1.59238455E+00 8.20483692E-02-9.84081726E-05 7.38278027E-08-2.40039796E-11 2 1.34795747E+04 2.02952685E+01 1.59238455E+00 8.20483692E-02-9.84081726E-05 3 7.38278027E-08-2.40039796E-11 1.34795747E+04 2.02952685E+01 4 Ccy(CCCJCC) C 6 H 11 G 3E+02 1E+03 6E+02 1 -2.22787683E+00 5.78990732E-02-3.87248974E-06-3.52629373E-08 1.82890749E-11 2 7.49823810E+03 3.56420040E+01-2.22787683E+00 5.78990732E-02-3.87248974E-06 3 -3.52629373E-08 1.82890749E-11 7.49823810E+03 3.56420040E+01 4 CJcy(CCC*CC) C 6 H 9 G 3E+02 1E+03 6E+02 1 -2.31922889E+00 5.78306944E-02-2.86582652E-05 2.09899409E-09 1.67642185E-12 2 2.51453217E+04 3.72159447E+01-2.31922889E+00 5.78306944E-02-2.86582652E-05 3 2.09899409E-09 1.67642185E-12 2.51453217E+04 3.72159447E+01 4 Ccy(CCJC*CC) C 6 H 9 G 3E+02 1E+03 6E+02 1 -3.04279127E+00 5.78353198E-02-2.42108815E-05-3.49441632E-09 3.78795404E-12 2 1.62023610E+04 3.80639706E+01-3.04279127E+00 5.78353198E-02-2.42108815E-05 3 -3.49441632E-09 3.78795404E-12 1.62023610E+04 3.80639706E+01 4 C6H10O_Olef_1 C 6 O 1 H 10 G 3E+02 1E+03 6E+02 1 4.57438068E+00 3.65908994E-02 2.11709609E-05-4.91819629E-08 2.11832236E-11 2 -2.24140577E+04 1.10694676E+01 4.57438068E+00 3.65908994E-02 2.11709609E-05 3 -4.91819629E-08 2.11832236E-11-2.24140577E+04 1.10694676E+01 4 C*CCJCCC C 6 H 11 G 3E+02 1E+03 6E+02 1 -1.10439009E-02 6.24600000E-02-3.67600000E-05 8.79399999E-09-1.69199999E-13 2 8.94800000E+03 2.90700000E+01-1.10439009E-02 6.24600000E-02-3.67600000E-05 3 8.79399999E-09-1.69199999E-13 8.94800000E+03 2.90700000E+01 4 C6H11Or_Olef_48 C 6 O 1 H 11 G 3E+02 1E+03 6E+02 1 5.64372553E+00 4.09515397E-02 9.61332366E-06-3.70492310E-08 1.68632335E-11 2 -3.89992551E+03 7.06581167E+00 5.64372553E+00 4.09515397E-02 9.61332366E-06 3 -3.70492310E-08 1.68632335E-11-3.89992551E+03 7.06581167E+00 4 Ccy(CC*CC*C) C 6 H 8 G 3E+02 1E+03 6E+02 1 -3.80606110E+00 6.19045057E-02-2.56010408E-05-1.61860299E-08 1.28769566E-11 2 1.22752214E+04 4.17807157E+01-3.80606110E+00 6.19045057E-02-2.56010408E-05 3 -1.61860299E-08 1.28769566E-11 1.22752214E+04 4.17807157E+01 4 C6H11Or_Olef_35 C 6 O 1 H 11 G 3E+02 1E+03 6E+02 1 5.51700664E+00 3.83413374E-02 1.83776953E-05-4.68572798E-08 2.05427945E-11 2 -4.47833111E+03 8.81979897E+00 5.51700664E+00 3.83413374E-02 1.83776953E-05 3 -4.68572798E-08 2.05427945E-11-4.47833111E+03 8.81979897E+00 4 C6H9Or_Olef C 6 O 1 H 9 G 3E+02 1E+03 6E+02 1 -4.13421360E+00 9.24569586E-02-9.13689000E-05 4.44248819E-08-7.61018131E-12 2 8.95363789E+02 4.75267157E+01-4.13421360E+00 9.24569586E-02-9.13689000E-05 3 4.44248819E-08-7.61018131E-12 8.95363789E+02 4.75267157E+01 4 C*CC*CC*C C 6 H 8 G 3E+02 1E+03 6E+02 1 -2.04253243E+00 5.57575035E-02 2.72924219E-06-5.61491470E-08 2.99604618E-11 2 1.88694134E+04 3.48687906E+01-2.04253243E+00 5.57575035E-02 2.72924219E-06 3 -5.61491470E-08 2.99604618E-11 1.88694134E+04 3.48687906E+01 4 C6H11Or_Olef_4 C 6 O 1 H 11 G 3E+02 1E+03 6E+02 1 5.48305313E+00 3.88252391E-02 2.02826767E-05-5.05660696E-08 2.21673283E-11 2 -7.26156105E+03 8.05018893E+00 5.48305313E+00 3.88252391E-02 2.02826767E-05 3 -5.05660696E-08 2.21673283E-11-7.26156105E+03 8.05018893E+00 4 C6H11r_Olef C 6 H 11 G 3E+02 1E+03 6E+02 1 5.39161188E+00 2.72345205E-02 4.07670604E-05-6.68588638E-08 2.71765750E-11 2 1.56949628E+04 7.54968727E+00 5.39161188E+00 2.72345205E-02 4.07670604E-05 3 -6.68588638E-08 2.71765750E-11 1.56949628E+04 7.54968727E+00 4 C*CC(*O)CC*C C 6 O 1 H 8 G 3E+02 1E+03 6E+02 1 -1.63529790E+00 9.00550908E-02-1.20540171E-04 9.53129857E-08-3.10170751E-11 2 -7.53473206E+03 3.51341790E+01-1.63529790E+00 9.00550908E-02-1.20540171E-04 3 9.53129857E-08-3.10170751E-11-7.53473206E+03 3.51341790E+01 4 C6H11r_Olef_2 C 6 H 11 G 3E+02 1E+03 6E+02 1 5.97921142E+00 1.99257385E-02 5.83270434E-05-8.34607225E-08 3.28025556E-11 2 1.45047511E+04 3.50364675E+00 5.97921142E+00 1.99257385E-02 5.83270434E-05 3 -8.34607225E-08 3.28025556E-11 1.45047511E+04 3.50364675E+00 4 C*CCCcy(COC) C 6 O 1 H 10 G 3E+02 1E+03 6E+02 1 1.16275494E+01-1.09821617E-02 1.38333935E-04-1.67265595E-07 6.34445206E-11 2 -6.67133561E+03-2.17737614E+01 1.16275494E+01-1.09821617E-02 1.38333935E-04 3 -1.67265595E-07 6.34445206E-11-6.67133561E+03-2.17737614E+01 4 Ccy(C*CC*CC) C 6 H 8 G 3E+02 1E+03 6E+02 1 -2.22888333E+00 5.02723009E-02-4.95614944E-06-3.01409958E-08 1.59405864E-11 2 1.07062578E+04 3.63680140E+01-2.22888333E+00 5.02723009E-02-4.95614944E-06 3 -3.01409958E-08 1.59405864E-11 1.07062578E+04 3.63680140E+01 4 C6H9r_R5_9 C 6 H 9 G 3E+02 1E+03 6E+02 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C 6 O 1 H 9 G 3E+02 1E+03 6E+02 1 6.12637201E+00 3.19718305E-02 1.59975008E-05-3.80384010E-08 1.61992647E-11 2 -1.49438210E+01 4.56685612E+00 6.12637201E+00 3.19718305E-02 1.59975008E-05 3 -3.80384010E-08 1.61992647E-11-1.49438210E+01 4.56685612E+00 4 C6H8O_Olef_2 C 6 O 1 H 8 G 3E+02 1E+03 6E+02 1 2.18898297E+00 6.70744260E-02-5.50809766E-05 2.09421218E-08-2.05614384E-12 2 -3.93794474E+03-3.30561344E+00 2.18898297E+00 6.70744260E-02-5.50809766E-05 3 2.09421218E-08-2.05614384E-12-3.93794474E+03-3.30561344E+00 4 cy(C*CCCC) C 5 H 8 G 3E+02 1E+03 6E+02 1 -3.25550830E+00 4.57042848E-02 9.65396548E-07-3.40315995E-08 1.70883439E-11 2 3.16828121E+03 4.02270550E+01-3.25550830E+00 4.57042848E-02 9.65396548E-07 3 -3.40315995E-08 1.70883439E-11 3.16828121E+03 4.02270550E+01 4 C6H10O2_Olef_8 C 6 O 2 H 10 G 3E+02 1E+03 6E+02 1 1.62821718E+00 8.34453100E-02-8.76678352E-05 5.73170147E-08-1.71650987E-11 2 -4.82577225E+03 2.03180054E+01 1.62821718E+00 8.34453100E-02-8.76678352E-05 3 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C*cy(CCC*CC) C 6 H 8 G 3E+02 1E+03 6E+02 1 1.64498967E-01 4.33524906E-02-9.06382279E-06-1.06521290E-08 4.86459018E-12 2 1.43744093E+04 2.36485599E+01 1.64498967E-01 4.33524906E-02-9.06382279E-06 3 -1.06521290E-08 4.86459018E-12 1.43744093E+04 2.36485599E+01 4 C4H7Or_Olef_1 C 4 O 1 H 7 G 3E+02 1E+03 6E+02 1 5.02838016E-01 5.01581602E-02-3.10817978E-05-7.98113218E-10 5.91960889E-12 2 -1.81939812E+02 2.36939167E+01 5.02838016E-01 5.01581602E-02-3.10817978E-05 3 -7.98113218E-10 5.91960889E-12-1.81939812E+02 2.36939167E+01 4 C6H10_Olef_1 C 6 H 10 G 3E+02 1E+03 6E+02 1 6.40068295E-01 4.66256718E-02 1.52144648E-05-5.67926163E-08 2.71814959E-11 2 5.06504719E+03 2.55440807E+01 6.40068295E-01 4.66256718E-02 1.52144648E-05 3 -5.67926163E-08 2.71814959E-11 5.06504719E+03 2.55440807E+01 4 C6H8O3_Olef_4 C 6 O 3 H 8 G 3E+02 1E+03 6E+02 1 3.89416427E+00 6.79499966E-02-5.04093668E-05 1.73585769E-08-2.24722794E-12 2 -1.45346556E+04 1.39069321E+01 3.89416427E+00 6.79499966E-02-5.04093668E-05 3 1.73585769E-08-2.24722794E-12-1.45346556E+04 1.39069321E+01 4 C4H7Or_Olef_4 C 4 O 1 H 7 G 3E+02 1E+03 6E+02 1 2.91175815E+00 3.90982474E-02-2.33862589E-05 3.96911638E-09 1.40891075E-12 2 8.93036278E+03 1.59481656E+01 2.91175815E+00 3.90982474E-02-2.33862589E-05 3 3.96911638E-09 1.40891075E-12 8.93036278E+03 1.59481656E+01 4 C6H9Or_Olef_3 C 6 O 1 H 9 G 3E+02 1E+03 6E+02 1 2.30894779E+00 5.42314461E-02-2.91942662E-05 1.78747184E-09 3.21434593E-12 2 1.02100788E+03 2.13457675E+01 2.30894779E+00 5.42314461E-02-2.91942662E-05 3 1.78747184E-09 3.21434593E-12 1.02100788E+03 2.13457675E+01 4 Ccy(C*CCC*C) C 6 H 8 G 3E+02 1E+03 6E+02 1 -2.58870532E+00 5.20170248E-02-6.52041052E-06-3.13902857E-08 1.74194278E-11 2 1.06006079E+04 3.79252620E+01-2.58870532E+00 5.20170248E-02-6.52041052E-06 3 -3.13902857E-08 1.74194278E-11 1.06006079E+04 3.79252620E+01 4 CC*CCCJ C 5 H 9 G 3E+02 1E+03 6E+02 1 5.37065769E+00 1.72018365E-02 4.58055906E-05-6.83486669E-08 2.75991543E-11 2 1.83892148E+04 5.31577492E+00 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4.05334717E+04 2.42924004E+01 4 C6H9Or_Olef_12 C 6 O 1 H 9 G 3E+02 1E+03 6E+02 1 3.26691164E+00 5.35329527E-02-2.69467158E-05 2.23417349E-10 3.29618012E-12 2 1.38674004E+04 1.56141569E+01 3.26691164E+00 5.35329527E-02-2.69467158E-05 3 2.23417349E-10 3.29618012E-12 1.38674004E+04 1.56141569E+01 4 C3H5Or_Olef C 3 O 1 H 5 G 3E+02 1E+03 6E+02 1 -1.93204234E+00 5.67834808E-02-7.00581349E-05 4.57824258E-08-1.19624898E-11 2 -2.20603581E+03 3.16848944E+01-1.93204234E+00 5.67834808E-02-7.00581349E-05 3 4.57824258E-08-1.19624898E-11-2.20603581E+03 3.16848944E+01 4 C6H11Or_Olef_37 C 6 O 1 H 11 G 3E+02 1E+03 6E+02 1 4.92739946E+00 4.86165571E-02-3.48140280E-06-2.85935919E-08 1.49698722E-11 2 -6.39159033E+03 8.74653543E+00 4.92739946E+00 4.86165571E-02-3.48140280E-06 3 -2.85935919E-08 1.49698722E-11-6.39159033E+03 8.74653543E+00 4 C6H10O_Olef_2 C 6 O 1 H 10 G 3E+02 1E+03 6E+02 1 -3.88993922E-01 8.12559265E-02-8.89265562E-05 6.36948867E-08-2.01447616E-11 2 -2.43415968E+04 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4 C6H11O3r_1 C 6 H 11 O 3 G100.000 5000.000 655.09 1 8.04560515E+00 5.79854417E-02-2.85144545E-05 5.30482805E-09-3.56040184E-13 2 -1.38685985E+04-3.24561720E+00 4.28020797E-01 7.81375139E-02-1.42962775E-05 3 -7.05938505E-08 5.20523445E-11-1.23049316E+04 3.45999148E+01 4 C6H9Or_Olef_5 C 6 O 1 H 9 G 3E+02 1E+03 6E+02 1 -1.53905984E+00 1.01029534E-01-1.44996653E-04 1.19597135E-07-3.96686330E-11 2 -1.84798309E+03 3.25466051E+01-1.53905984E+00 1.01029534E-01-1.44996653E-04 3 1.19597135E-07-3.96686330E-11-1.84798309E+03 3.25466051E+01 4 C*CCJC*CC C 6 H 9 G 3E+02 1E+03 6E+02 1 -2.39267611E-01 4.31154844E-02 2.78574260E-05-7.22799949E-08 3.32716149E-11 2 1.45763853E+04 2.60125973E+01-2.39267611E-01 4.31154844E-02 2.78574260E-05 3 -7.22799949E-08 3.32716149E-11 1.45763853E+04 2.60125973E+01 4 fulvene C 6 H 6 G 3E+02 1E+03 6E+02 1 -4.52117585E+00 6.48445984E-02-4.82396311E-05 1.16888805E-08 1.79226753E-12 2 2.53908694E+04 4.37971407E+01-4.52117585E+00 6.48445984E-02-4.82396311E-05 3 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4.55653480E-02-7.22498316E-06 3 -1.72882599E-08 9.55576502E-12 6.22257170E+03 9.71355295E+00 4 Ccy(C*CCCCJC) C 7 H 11 G 3E+02 2E+03 1E+03 1 -1.59498597E+00 6.82505489E-02-3.22985428E-05 3.75607913E-11 3.14343490E-12 2 1.73397930E+04 3.21917567E+01-1.59498597E+00 6.82505489E-02-3.22985428E-05 3 3.75607913E-11 3.14343490E-12 1.73397930E+04 3.21917567E+01 4 CC*cy(CCJCC*C) C 7 H 9 G 3E+02 2E+03 1E+03 1 -2.61461669E+00 6.61468588E-02-4.45484079E-05 1.85910422E-08-4.58109438E-12 2 2.51415495E+04 3.75545482E+01-2.61461669E+00 6.61468588E-02-4.45484079E-05 3 1.85910422E-08-4.58109438E-12 2.51415495E+04 3.75545482E+01 4 Ccy(C*CCJCC*C) C 7 H 9 G 3E+02 2E+03 1E+03 1 -1.83765502E+00 5.63389193E-02-2.45134730E-06-3.79963867E-08 1.96926355E-11 2 1.76833966E+04 3.72264500E+01-1.83765502E+00 5.63389193E-02-2.45134730E-06 3 -3.79963867E-08 1.96926355E-11 1.76833966E+04 3.72264500E+01 4 Ccy(C*CCCJCC) C 7 H 11 G 3E+02 2E+03 1E+03 1 -1.59498597E+00 6.82505489E-02-3.22985428E-05 3.75607913E-11 3.14343490E-12 2 1.73397930E+04 3.21917567E+01-1.59498597E+00 6.82505489E-02-3.22985428E-05 3 3.75607913E-11 3.14343490E-12 1.73397930E+04 3.21917567E+01 4 C7H11r_Olef_17 C 7 H 11 G 3E+02 2E+03 1E+03 1 1.94187680E+00 5.76703114E-02-3.99151624E-06-3.94925432E-08 2.12540709E-11 2 2.51435057E+04 1.82659216E+01 1.94187680E+00 5.76703114E-02-3.99151624E-06 3 -3.94925432E-08 2.12540709E-11 2.51435057E+04 1.82659216E+01 4 C*cy(CCC*CCC) C 7 H 10 G 3E+02 2E+03 1E+03 1 -3.49866609E+00 7.71245815E-02-5.34803120E-05 1.83857337E-08-2.58331567E-12 2 9.54805617E+03 3.91343052E+01-3.49866609E+00 7.71245815E-02-5.34803120E-05 3 1.83857337E-08-2.58331567E-12 9.54805617E+03 3.91343052E+01 4 C7H11r_R5_33 C 7 H 11 G 3E+02 2E+03 1E+03 1 5.03220597E-01 5.36307099E-02-1.46536536E-07-3.14292247E-08 1.43999522E-11 2 2.17119600E+04 2.58425833E+01 5.03220597E-01 5.36307099E-02-1.46536536E-07 3 -3.14292247E-08 1.43999522E-11 2.17119600E+04 2.58425833E+01 4 C7H11r_R5_47 C 7 H 11 G 3E+02 2E+03 1E+03 1 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8.69266589E-02-9.10065245E-05 5.95658956E-08-1.78153025E-11 2 4.00642732E+03 2.19313053E+01 1.70927936E+00 8.69266589E-02-9.10065245E-05 3 5.95658956E-08-1.78153025E-11 4.00642732E+03 2.19313053E+01 4 C4H6O3_Olef_3 C 4 O 3 H 6 G 3E+02 2E+03 1E+03 1 5.21504837E+00 4.73984566E-02-5.03200969E-05 3.88156643E-08-1.41052150E-11 2 -2.13652066E+04 6.14394017E+00 5.21504837E+00 4.73984566E-02-5.03200969E-05 3 3.88156643E-08-1.41052150E-11-2.13652066E+04 6.14394017E+00 4 C6H11O2r_15 C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 2.12322089E+00 7.63158587E-02-6.17952643E-05 2.92245309E-08-6.81177099E-12 2 5.70269342E+03 2.27413160E+01 2.12322089E+00 7.63158587E-02-6.17952643E-05 3 2.92245309E-08-6.81177099E-12 5.70269342E+03 2.27413160E+01 4 C6H9O2r_Olef_17 C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 2.61627785E+00 7.69720952E-02-9.09565241E-05 7.43439973E-08-2.62763503E-11 2 -1.36754072E+04 1.90046815E+01 2.61627785E+00 7.69720952E-02-9.09565241E-05 3 7.43439973E-08-2.62763503E-11-1.36754072E+04 1.90046815E+01 4 C6H9O2r_Olef(m1) C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 6.55401684E+00 5.64892076E-02-5.27679980E-05 4.18894408E-08-1.58873180E-11 2 -1.64421742E+04 2.90242557E+00 6.55401684E+00 5.64892076E-02-5.27679980E-05 3 4.18894408E-08-1.58873180E-11-1.64421742E+04 2.90242557E+00 4 C6H10O_Olef_25 C 6 O 1 H 10 G 3E+02 2E+03 1E+03 1 8.19204597E+00-8.21035036E-04 1.39492342E-04-1.85590571E-07 7.46769919E-11 2 -1.70118895E+04-9.08886506E+00 8.19204597E+00-8.21035036E-04 1.39492342E-04 3 -1.85590571E-07 7.46769919E-11-1.70118895E+04-9.08886506E+00 4 C6H11O2r_18 C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 3.60788709E+00 7.16475051E-02-7.11991162E-05 5.19641397E-08-1.78533599E-11 2 -1.90958086E+02 1.47137270E+01 3.60788709E+00 7.16475051E-02-7.11991162E-05 3 5.19641397E-08-1.78533599E-11-1.90958086E+02 1.47137270E+01 4 C6H8O2_Olef_1 C 6 O 2 H 8 G 3E+02 2E+03 1E+03 1 -3.86578087E+00 1.28431215E-01-2.14764152E-04 1.94128706E-07-6.79621882E-11 2 -3.70583819E+04 4.17594693E+01-3.86578087E+00 1.28431215E-01-2.14764152E-04 3 1.94128706E-07-6.79621882E-11-3.70583819E+04 4.17594693E+01 4 C6H11O3r_43 C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 7.54543418E+00 6.04859782E-02-4.59505494E-05 3.17487048E-08-1.25301544E-11 2 -1.10117492E+04 1.49971927E+00 7.54543418E+00 6.04859782E-02-4.59505494E-05 3 3.17487048E-08-1.25301544E-11-1.10117492E+04 1.49971927E+00 4 C6H12O4_Olef_2 C 6 O 4 H 12 G 3E+02 2E+03 1E+03 1 1.38291302E+00 1.13178225E-01-1.45927707E-04 1.18286002E-07-4.12405240E-11 2 -3.00072522E+04 2.64767508E+01 1.38291302E+00 1.13178225E-01-1.45927707E-04 3 1.18286002E-07-4.12405240E-11-3.00072522E+04 2.64767508E+01 4 C6H11O3r_5(m0) C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 2.34530469E-02 1.07327326E-01-1.24943589E-04 8.53303531E-08-2.53109412E-11 2 -1.25873484E+04 2.79124243E+01 2.34530469E-02 1.07327326E-01-1.24943589E-04 3 8.53303531E-08-2.53109412E-11-1.25873484E+04 2.79124243E+01 4 C6H11O3r_32 C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 3.54217045E+00 8.46270078E-02-8.95643165E-05 6.52825549E-08-2.21044771E-11 2 -1.29429507E+04 1.55719707E+01 3.54217045E+00 8.46270078E-02-8.95643165E-05 3 6.52825549E-08-2.21044771E-11-1.29429507E+04 1.55719707E+01 4 C6H12O4_Olef_18 C 6 O 4 H 12 G 3E+02 2E+03 1E+03 1 -6.47490419E-01 1.29332523E-01-1.79054069E-04 1.46942139E-07-5.03914685E-11 2 -3.06720507E+04 3.37506850E+01-6.47490419E-01 1.29332523E-01-1.79054069E-04 3 1.46942139E-07-5.03914685E-11-3.06720507E+04 3.37506850E+01 4 C6H10O_Olef_14 C 6 O 1 H 10 G 3E+02 2E+03 1E+03 1 1.45486874E+01-5.02948369E-02 2.61490313E-04-3.17467438E-07 1.28019939E-10 2 -7.16997741E+03-3.23835239E+01 1.45486874E+01-5.02948369E-02 2.61490313E-04 3 -3.17467438E-07 1.28019939E-10-7.16997741E+03-3.23835239E+01 4 C4H5Or_Olef_1 C 4 O 1 H 5 G 3E+02 2E+03 1E+03 1 7.62410395E-01 4.07341045E-02-2.44317301E-05 5.74839719E-10 3.69535323E-12 2 6.95664420E+03 2.25965571E+01 7.62410395E-01 4.07341045E-02-2.44317301E-05 3 5.74839719E-10 3.69535323E-12 6.95664420E+03 2.25965571E+01 4 C6H12O4_Olef_23 C 6 O 4 H 12 G 3E+02 2E+03 1E+03 1 3.35577331E+00 1.05191493E-01-1.35440302E-04 1.13408289E-07-4.08171457E-11 2 -2.87408492E+04 1.85798212E+01 3.35577331E+00 1.05191493E-01-1.35440302E-04 3 1.13408289E-07-4.08171457E-11-2.87408492E+04 1.85798212E+01 4 C6H11O2r_1(m2) C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 2.93600730E+00 6.88838611E-02-5.41860944E-05 2.88574647E-08-8.23505535E-12 2 -1.23391143E+03 1.83386769E+01 2.93600730E+00 6.88838611E-02-5.41860944E-05 3 2.88574647E-08-8.23505535E-12-1.23391143E+03 1.83386769E+01 4 C3H5O2r_Olef C 3 O 2 H 5 G 3E+02 2E+03 1E+03 1 7.19146098E+00 1.75432342E-02 8.27617616E-06-2.24217299E-08 1.00978053E-11 2 2.11806723E+04-4.42733785E+00 7.19146098E+00 1.75432342E-02 8.27617616E-06 3 -2.24217299E-08 1.00978053E-11 2.11806723E+04-4.42733785E+00 4 C6H10O3_Olef_2 C 6 O 3 H 10 G 3E+02 2E+03 1E+03 1 3.91495682E-01 1.09181454E-01-1.52745156E-04 1.28426738E-07-4.45976876E-11 2 -3.54376772E+04 2.78794571E+01 3.91495682E-01 1.09181454E-01-1.52745156E-04 3 1.28426738E-07-4.45976876E-11-3.54376772E+04 2.78794571E+01 4 C3H4O2 C 3 O 2 H 4 G 3E+02 2E+03 1E+03 1 3.04246139E+00 2.14712006E-02 4.47125208E-06-1.95046668E-08 8.90527163E-12 2 -3.23421713E+04 1.56339583E+01 3.04246139E+00 2.14712006E-02 4.47125208E-06 3 -1.95046668E-08 8.90527163E-12-3.23421713E+04 1.56339583E+01 4 C5H9O2r_Olef_7 C 5 O 2 H 9 G 3E+02 2E+03 1E+03 1 3.20079681E+00 6.53106855E-02-6.80888393E-05 4.89279449E-08-1.64857920E-11 2 1.49431332E+04 1.65904920E+01 3.20079681E+00 6.53106855E-02-6.80888393E-05 3 4.89279449E-08-1.64857920E-11 1.49431332E+04 1.65904920E+01 4 C*CC*CCOOH C 5 O 2 H 8 G 3E+02 2E+03 1E+03 1 -6.74483468E-01 8.01399188E-02-8.63048738E-05 5.36741117E-08-1.49896871E-11 2 -1.56187512E+03 3.03334341E+01-6.74483468E-01 8.01399188E-02-8.63048738E-05 3 5.36741117E-08-1.49896871E-11-1.56187512E+03 3.03334341E+01 4 C6H10O3_Olef_4 C 6 O 3 H 10 G 3E+02 2E+03 1E+03 1 -3.54624331E+00 1.29664342E-01-1.90933682E-04 1.60881295E-07-5.49867200E-11 2 -3.26709102E+04 4.39817130E+01-3.54624331E+00 1.29664342E-01-1.90933682E-04 3 1.60881295E-07-5.49867200E-11-3.26709102E+04 4.39817130E+01 4 C6H11O3r_28 C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 4.15135211E+00 8.80325359E-02-1.02740907E-04 8.02156684E-08-2.77182106E-11 2 -1.24538104E+04 1.09399821E+01 4.15135211E+00 8.80325359E-02-1.02740907E-04 3 8.02156684E-08-2.77182106E-11-1.24538104E+04 1.09399821E+01 4 C6H9O2r_Olef(m4) C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 -2.81260172E+00 1.07017261E-01-1.40659634E-04 1.07443070E-07-3.39107638E-11 2 -1.40323949E+04 3.91504910E+01-2.81260172E+00 1.07017261E-01-1.40659634E-04 3 1.07443070E-07-3.39107638E-11-1.40323949E+04 3.91504910E+01 4 C6H10O3_Olef_15 C 6 O 3 H 10 G 3E+02 2E+03 1E+03 1 7.28173344E-03 1.07596067E-01-1.42727689E-04 1.14508413E-07-3.86669710E-11 2 -3.29266913E+04 3.04873272E+01 7.28173344E-03 1.07596067E-01-1.42727689E-04 3 1.14508413E-07-3.86669710E-11-3.29266913E+04 3.04873272E+01 4 C6H11O3r_20 C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 3.47947232E+00 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C6H9O2r_Olef_10 C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 -1.70670781E+00 9.97794441E-02-1.35416753E-04 1.11902253E-07-3.80806834E-11 2 -1.67641833E+04 3.82980294E+01-1.70670781E+00 9.97794441E-02-1.35416753E-04 3 1.11902253E-07-3.80806834E-11-1.67641833E+04 3.82980294E+01 4 C6H11O2r_24 C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 3.03133813E+00 8.15279079E-02-8.04502509E-05 4.98268764E-08-1.44507395E-11 2 4.23730327E+03 1.59942104E+01 3.03133813E+00 8.15279079E-02-8.04502509E-05 3 4.98268764E-08-1.44507395E-11 4.23730327E+03 1.59942104E+01 4 C3H6O2_Olef_1 C 3 O 2 H 6 G 3E+02 2E+03 1E+03 1 3.85360610E+00 2.83193220E-02-3.12767886E-07-1.97748559E-08 1.01531909E-11 2 -1.00626493E+04 1.08357316E+01 3.85360610E+00 2.83193220E-02-3.12767886E-07 3 -1.97748559E-08 1.01531909E-11-1.00626493E+04 1.08357316E+01 4 C5H8O_Olef_1 C 5 O 1 H 8 G 3E+02 2E+03 1E+03 1 -2.92119137E+00 8.74947224E-02-1.18826335E-04 9.56259715E-08-3.15146911E-11 2 -1.80291157E+04 3.78210456E+01-2.92119137E+00 8.74947224E-02-1.18826335E-04 3 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3.55970147E-02-1.48731694E-05 2.88111854E-09-2.10017671E-13 2 1.93288230E+04-8.66055653E+01 9.50508969E-02 5.18024076E-02 4.17274789E-05 3 -1.01940280E-07 4.66481810E-11 2.39553519E+04-5.92313777E+00 4 C*CCcyCC*CC*C C 8 H 10 G 3E+02 2E+03 1E+03 1 -1.12165123E+00 6.25932397E-02 1.69312438E-05-7.92403831E-08 3.98206980E-11 2 2.20570256E+04 3.25818685E+01-1.12165123E+00 6.25932397E-02 1.69312438E-05 3 -7.92403831E-08 3.98206980E-11 2.20570256E+04 3.25818685E+01 4 C6H5C2H3 C 8 H 8 G 3E+02 2E+03 1E+03 1 -6.62043000E+00 8.97300000E-02-7.62100000E-05 3.28600000E-08-5.61300000E-12 2 1.64800000E+04 5.56000000E+01-6.62043000E+00 8.97300000E-02-7.62100000E-05 3 3.28600000E-08-5.61300000E-12 1.64800000E+04 5.56000000E+01 4 C*CCcy(C*CC*CC) C 8 H 10 G 3E+02 2E+03 1E+03 1 2.39896211E+00 4.37516404E-02 5.29763398E-05-1.09999883E-07 4.96925640E-11 2 2.06804885E+04 1.68208683E+01 2.39896211E+00 4.37516404E-02 5.29763398E-05 3 -1.09999883E-07 4.96925640E-11 2.06804885E+04 1.68208683E+01 4 C*CCcy(C*CCC*C) C 8 H 10 G 3E+02 2E+03 1E+03 1 3.84991124E+00 4.14604862E-02 3.56014951E-05-7.85028318E-08 3.53483773E-11 2 2.06161298E+04 1.14335452E+01 3.84991124E+00 4.14604862E-02 3.56014951E-05 3 -7.85028318E-08 3.53483773E-11 2.06161298E+04 1.14335452E+01 4 bicyclicC7H9 C 7 H 9 G100.000 5000.000 903.65 1 1.35484643E+01 3.34440989E-02-1.37317471E-05 2.63863733E-09-1.91653023E-13 2 7.04295010E+03-8.23045206E+01 7.59414620E-01 4.32686566E-02 4.76220482E-05 3 -9.99200996E-08 4.40328402E-11 1.12645493E+04-1.13308946E+01 4 C10H8 C 10 H 8 G 3E+02 2E+03 1E+03 1 -7.06891810E+00 9.05551245E-02-4.45142465E-05-1.43432708E-08 1.47284246E-11 2 1.68018074E+04 5.53768411E+01-7.06891810E+00 9.05551245E-02-4.45142465E-05 3 -1.43432708E-08 1.47284246E-11 1.68018074E+04 5.53768411E+01 4 C10H9 C 10 H 9 G 3E+02 2E+03 1E+03 1 -7.81644987E+00 1.00865203E-01-5.98670377E-05-2.81381802E-09 1.13493534E-11 2 3.90642508E+04 6.06220600E+01-7.81644987E+00 1.00865203E-01-5.98670377E-05 3 -2.81381802E-09 1.13493534E-11 3.90642508E+04 6.06220600E+01 4 C6H5C*CC*CJ C 10 H 9 G 3E+02 2E+03 1E+03 1 -4.69226525E+00 9.30731095E-02-5.38062685E-05-3.44557852E-09 1.06183616E-11 2 5.51442883E+04 4.94977536E+01-4.69226525E+00 9.30731095E-02-5.38062685E-05 3 -3.44557852E-09 1.06183616E-11 5.51442883E+04 4.94977536E+01 4 CPD*CPD C 10 H 8 G 3E+02 2E+03 1E+03 1 -7.44864713E+00 1.01284503E-01-7.01210468E-05 8.72805338E-09 7.29667500E-12 2 4.46869722E+04 5.78372545E+01-7.44864713E+00 1.01284503E-01-7.01210468E-05 3 8.72805338E-09 7.29667500E-12 4.46869722E+04 5.78372545E+01 4 CPD*cyCC*CCCJ C 10 H 9 G 3E+02 2E+03 1E+03 1 -7.64852570E+00 1.04890622E-01-6.99375396E-05 5.71592004E-09 8.86283367E-12 2 4.40666531E+04 6.08806525E+01-7.64852570E+00 1.04890622E-01-6.99375396E-05 3 5.71592004E-09 8.86283367E-12 4.40666531E+04 6.08806525E+01 4 CPD*cyCC*CCJC C 10 H 9 G 3E+02 2E+03 1E+03 1 -7.42212749E+00 1.02218400E-01-6.29739116E-05-1.45047719E-09 1.14711853E-11 2 4.20111481E+04 5.99246855E+01-7.42212749E+00 1.02218400E-01-6.29739116E-05 3 -1.45047719E-09 1.14711853E-11 4.20111481E+04 5.99246855E+01 4 tricyclicC10H9 C 10 H 9 G 3E+02 2E+03 1E+03 1 -9.91200461E+00 1.15810735E-01-8.80643254E-05 1.86586530E-08 5.45065595E-12 2 5.40289248E+04 6.95937348E+01-9.91200461E+00 1.15810735E-01-8.80643254E-05 3 1.86586530E-08 5.45065595E-12 5.40289248E+04 6.95937348E+01 4 tricyclicC10H9f C 10 H 9 G 3E+02 2E+03 1E+03 1 -8.77382396E+00 1.09081393E-01-7.64418124E-05 1.04251079E-08 7.54210460E-12 2 5.09423409E+04 6.46672007E+01-8.77382396E+00 1.09081393E-01-7.64418124E-05 3 1.04251079E-08 7.54210460E-12 5.09423409E+04 6.46672007E+01 4 Spiro45_C10H9 C 10 H 9 G 3E+02 2E+03 1E+03 1 -8.58793487E+00 1.09158149E-01-7.80501002E-05 1.25825341E-08 6.70517200E-12 2 4.64605057E+04 6.36846197E+01-8.58793487E+00 1.09158149E-01-7.80501002E-05 3 1.25825341E-08 6.70517200E-12 4.64605057E+04 6.36846197E+01 4 CPDcyCJC*CC*C C 10 H 9 G 3E+02 2E+03 1E+03 1 -8.23709061E+00 1.08836005E-01-7.72229760E-05 1.11995942E-08 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1.09032646E-01-7.80438100E-05 1.45829030E-08 5.41401809E-12 2 3.21195690E+04 5.84574683E+01-7.45191805E+00 1.09032646E-01-7.80438100E-05 3 1.45829030E-08 5.41401809E-12 3.21195690E+04 5.84574683E+01 4 C10H10_4 C 10 H 10 G 3E+02 2E+03 1E+03 1 -6.61184431E+00 1.02327688E-01-6.13517014E-05-2.04651208E-09 1.12866717E-11 2 3.16572107E+04 5.57076375E+01-6.61184431E+00 1.02327688E-01-6.13517014E-05 3 -2.04651208E-09 1.12866717E-11 3.16572107E+04 5.57076375E+01 4 C10H10_5 C 10 H 10 G 3E+02 2E+03 1E+03 1 -6.46485405E+00 1.00758874E-01-5.73267045E-05-5.67254316E-09 1.23950777E-11 2 3.11660663E+04 5.36288308E+01-6.46485405E+00 1.00758874E-01-5.73267045E-05 3 -5.67254316E-09 1.23950777E-11 3.11660663E+04 5.36288308E+01 4 CPDylC*CC*CC C 10 H 11 G 3E+02 2E+03 1E+03 1 -2.83362600E+00 8.68590748E-02-2.78540084E-05-3.10886323E-08 2.06099066E-11 2 3.47295383E+04 4.17044828E+01-2.83362600E+00 8.68590748E-02-2.78540084E-05 3 -3.10886323E-08 2.06099066E-11 3.47295383E+04 4.17044828E+01 4 C9H8 C 9 H 8 G 3E+02 2E+03 1E+03 1 -6.32279534E+00 8.20162929E-02-3.48510165E-05-2.02105979E-08 1.62544140E-11 2 1.84945139E+04 5.34413290E+01-6.32279534E+00 8.20162929E-02-3.48510165E-05 3 -2.02105979E-08 1.62544140E-11 1.84945139E+04 5.34413290E+01 4 bicyclicC10H11 C 10 H 11 G 3E+02 2E+03 1E+03 1 -6.27066185E+00 1.03947424E-01-5.72856922E-05-8.98445966E-09 1.44119263E-11 2 4.81064446E+04 5.56466424E+01-6.27066185E+00 1.03947424E-01-5.72856922E-05 3 -8.98445966E-09 1.44119263E-11 4.81064446E+04 5.56466424E+01 4 CPDC*CC*CCJ C 10 H 11 G 3E+02 2E+03 1E+03 1 -4.70937469E+00 9.65549639E-02-4.44203961E-05-1.89150004E-08 1.72882200E-11 2 4.23387517E+04 5.00908774E+01-4.70937469E+00 9.65549639E-02-4.44203961E-05 3 -1.89150004E-08 1.72882200E-11 4.23387517E+04 5.00908774E+01 4 C4H5cyCCJC*CC*C C 10 H 11 G 3E+02 2E+03 1E+03 1 -4.61889592E+00 9.46009076E-02-4.17862126E-05-1.94593009E-08 1.69209584E-11 2 4.29602961E+04 5.01569908E+01-4.61889592E+00 9.46009076E-02-4.17862126E-05 3 -1.94593009E-08 1.69209584E-11 4.29602961E+04 5.01569908E+01 4 MIndeneJ C 10 H 11 G 3E+02 2E+03 1E+03 1 -6.40069364E+00 9.70366651E-02-3.97622659E-05-2.45057337E-08 1.92039834E-11 2 2.96161353E+04 5.54462124E+01-6.40069364E+00 9.70366651E-02-3.97622659E-05 3 -2.45057337E-08 1.92039834E-11 2.96161353E+04 5.54462124E+01 4 MIndeneJ2 C 10 H 11 G 3E+02 2E+03 1E+03 1 -5.68768268E+00 9.42244077E-02-3.63530413E-05-2.57994773E-08 1.91726426E-11 2 2.91487666E+04 5.27314253E+01-5.68768268E+00 9.42244077E-02-3.63530413E-05 3 -2.57994773E-08 1.91726426E-11 2.91487666E+04 5.27314253E+01 4 Indene3AH C 9 H 8 G 3E+02 2E+03 1E+03 1 -7.21087617E+00 8.99735161E-02-5.22882247E-05-4.51087247E-09 1.11039238E-11 2 3.56053501E+04 5.77768727E+01-7.21087617E+00 8.99735161E-02-5.22882247E-05 3 -4.51087247E-09 1.11039238E-11 3.56053501E+04 5.77768727E+01 4 C7H7 Benzyl rad T08/90C 7H 7 0 0G 200.000 6000.000 1000. 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 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6.88360651E-02-5.05017149E-05 1.43894802E-08 5.39479280E-13 2 -2.60071927E+04 1.10496775E+01 3.57152932E+00 6.88360651E-02-5.05017149E-05 3 1.43894802E-08 5.39479280E-13-2.60071927E+04 1.10496775E+01 4 CJCCCcy(COC) C 6 O 1 H 11 G 3E+02 2E+03 1E+03 1 1.32518231E+01-1.33412819E-02 1.46662805E-04-1.76325307E-07 6.68554684E-11 2 2.71856520E+03-2.90826362E+01 1.32518231E+01-1.33412819E-02 1.46662805E-04 3 -1.76325307E-07 6.68554684E-11 2.71856520E+03-2.90826362E+01 4 CJCC*CCC*O C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 5.23258422E+00 3.65496084E-02 1.21412226E-05-3.82392623E-08 1.70914494E-11 2 6.39142951E+03 8.84679708E+00 5.23258422E+00 3.65496084E-02 1.21412226E-05 3 -3.82392623E-08 1.70914494E-11 6.39142951E+03 8.84679708E+00 4 CC*CCJCC*O C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 7.17293319E+00 2.01222685E-02 5.11300001E-05-7.52394848E-08 2.97126115E-11 2 -3.00247854E+03-8.45590537E-01 7.17293319E+00 2.01222685E-02 5.11300001E-05 3 -7.52394848E-08 2.97126115E-11-3.00247854E+03-8.45590537E-01 4 C*CCCJCC*O C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 6.49862582E+00 2.45077208E-02 4.00486232E-05-6.45950315E-08 2.60606798E-11 2 5.97034116E+03 6.13667620E+00 6.49862582E+00 2.45077208E-02 4.00486232E-05 3 -6.45950315E-08 2.60606798E-11 5.97034116E+03 6.13667620E+00 4 CJC(OH)CCC*O C 5 O 2 H 9 G 3E+02 2E+03 1E+03 1 7.40816100E+00 3.09374669E-02 2.09100092E-05-4.76358056E-08 2.09958777E-11 2 -2.61293285E+04-1.77928149E+00 7.40816100E+00 3.09374669E-02 2.09100092E-05 3 -4.76358056E-08 2.09958777E-11-2.61293285E+04-1.77928149E+00 4 HOCCJCCcy(COC) C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 1.42914002E+01-8.87811966E-03 1.37071909E-04-1.66566832E-07 6.32405044E-11 2 -1.77657046E+04-2.95949512E+01 1.42914002E+01-8.87811966E-03 1.37071909E-04 3 -1.66566832E-07 6.32405044E-11-1.77657046E+04-2.95949512E+01 4 HOCCJCCC*O C 5 O 2 H 9 G 3E+02 2E+03 1E+03 1 8.39502830E+00 2.20453102E-02 3.64572379E-05-5.75462095E-08 2.29827818E-11 2 -2.61399101E+04-2.35321113E+00 8.39502830E+00 2.20453102E-02 3.64572379E-05 3 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2.53021752E-01 7.17293319E+00 2.01222685E-02 5.11300001E-05 3 -7.52394848E-08 2.97126115E-11-3.00247854E+03 2.53021752E-01 4 HOCCJC*CCC*O C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 3.14840389E+00 6.35478594E-02-3.89005592E-05 5.74612866E-09 2.74335385E-12 2 -2.35292387E+04 1.72887613E+01 3.14840389E+00 6.35478594E-02-3.89005592E-05 3 5.74612866E-09 2.74335385E-12-2.35292387E+04 1.72887613E+01 4 CJC(OH)CCcy(COC) C 6 O 2 H 11 G 3E+02 2E+03 1E+03 1 1.33045330E+01 1.40369884E-05 1.21524680E-04-1.56656428E-07 6.12536003E-11 2 -1.77551229E+04-2.90210215E+01 1.33045330E+01 1.40369884E-05 1.21524680E-04 3 -1.56656428E-07 6.12536003E-11-1.77551229E+04-2.90210215E+01 4 C*CC(OH)C*C C 5 O 1 H 8 G 3E+02 2E+03 1E+03 1 3.63927619E+00 3.91380867E-02-9.56492856E-07-2.77640555E-08 1.45566944E-11 2 -9.44108837E+03 1.19285347E+01 3.63927619E+00 3.91380867E-02-9.56492856E-07 3 -2.77640555E-08 1.45566944E-11-9.44108837E+03 1.19285347E+01 4 C4H71-4 070114H 7C 4 0 0g 300.000 2500.0001000.000 1 0.40415874E+01 0.28606180E-01-0.14108448E-04 0.34089804E-08-0.32725829E-12 2 0.23388023E+05 0.69514360E+01 0.17970406E+01 0.29896524E-01-0.15524820E-05 3 -0.17429736E-07 0.89120343E-11 0.24163896E+05 0.19524303E+02 HHC 2 P 4 C4H71-3 052114H 7C 4 0 0g 300.000 2500.0001000.000 1 0.35669293E+01 0.30164506E-01-0.15129679E-04 0.37195191E-08-0.36344620E-12 2 0.14296935E+05 0.69067054E+01 0.13044622E+01 0.30223139E-01 0.14855871E-05 3 -0.21546482E-07 0.10493627E-10 0.15136749E+05 0.19876741E+02 HHC 1 P 4 C*CCCOOJ C 4 H 7 O 2 G100.000 5000.000 1553.29 1 -1.94149058E+01 7.45644635E-02-3.49656824E-05 5.06126012E-09-2.55665738E-13 2 1.58834992E+04 1.45731646E+02 1.14069142E+00 5.09071392E-02-4.03926016E-05 3 1.95249914E-08-4.53662056E-12 5.96589349E+03 2.61416740E+01 4 JOOcy(CCCCC) C 5 H 9 O 2 G100.000 5000.000 789.47 1 7.51448545E+00 3.85532690E-02-1.57308891E-05 2.99087895E-09-2.15184329E-13 2 -7.55282884E+03-9.59390296E+00-3.21000782E-01 3.67605242E-02 6.65114533E-05 3 -1.33031192E-07 6.39399952E-11-5.02260157E+03 3.45448697E+01 4 cy(CC*CcyCOCC) C 6 H 8 O 1 G100.000 5000.000 2124.35 1 -4.57927271E+01 1.00291941E-01-3.31812663E-05 1.03561961E-09 1.33775893E-13 2 1.52877081E+04 2.75965011E+02-9.18027098E-01 6.94531992E-02-4.92932349E-05 3 1.79816862E-08-3.25971313E-12-1.58855869E+04-2.83768307E+00 4 HOOcy(CC*CC*C) C 5 H 6 O 2 G100.000 5000.000 900.86 1 1.24545606E+01 2.54702764E-02-1.13279674E-05 2.27085991E-09-1.68558430E-13 2 -1.50819543E+03-3.89312433E+01 7.43913153E-03 4.38475871E-02 1.94982833E-05 3 -6.59991937E-08 3.13924046E-11 2.23133307E+03 2.81276153E+01 4 C*CC*CC*CJ C 6 H 7 G 3E+02 2E+03 1E+03 1 -2.15056514E+00 6.08067933E-02-1.90398195E-05-3.22643057E-08 2.11997813E-11 2 4.89534834E+04 3.54131601E+01-2.15056514E+00 6.08067933E-02-1.90398195E-05 3 -3.22643057E-08 2.11997813E-11 4.89534834E+04 3.54131601E+01 4 JOOCcy(CC*CCC) C 6 O 2 H 9 G 3E+02 2E+03 1E+03 1 -6.07690078E-01 7.63100781E-02-8.08792513E-05 6.37340995E-08-2.35792386E-11 2 7.65958003E+03 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7.22235358E-02-4.50669415E-05 9.26007399E-09 9.69778202E-13 2 5.40626526E+03 3.81996934E+01-2.99222620E+00 7.22235358E-02-4.50669415E-05 3 9.26007399E-09 9.69778202E-13 5.40626526E+03 3.81996934E+01 4 HOOcy(CC*CCCC) C 6 O 2 H 10 G 3E+02 2E+03 1E+03 1 -5.14708958E+00 1.14430443E-01-1.41643941E-04 1.06287550E-07-3.48708559E-11 2 -1.34079082E+04 4.45742487E+01-5.14708958E+00 1.14430443E-01-1.41643941E-04 3 1.06287550E-07-3.48708559E-11-1.34079082E+04 4.45742487E+01 4 O*CcyCC*CCC C 6 O 1 H 8 G 3E+02 2E+03 1E+03 1 2.09888530E+00 3.98562931E-02 3.00162836E-06-2.29951355E-08 9.09332753E-12 2 -1.03293741E+04 1.83843578E+01 2.09888530E+00 3.98562931E-02 3.00162836E-06 3 -2.29951355E-08 9.09332753E-12-1.03293741E+04 1.83843578E+01 4 CJCC*CC*COH C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 -2.22733575E+00 8.71513106E-02-8.25655441E-05 3.62951511E-08-4.75935839E-12 2 8.49765721E+03 3.65746862E+01-2.22733575E+00 8.71513106E-02-8.25655441E-05 3 3.62951511E-08-4.75935839E-12 8.49765721E+03 3.65746862E+01 4 HOCJcyCC*CCC C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 -6.82528667E-01 6.63327475E-02-4.49562608E-05 1.41682913E-08-1.54124579E-12 2 2.44434780E+03 3.08365672E+01-6.82528667E-01 6.63327475E-02-4.49562608E-05 3 1.41682913E-08-1.54124579E-12 2.44434780E+03 3.08365672E+01 4 O*CcyCCC*CC C 6 O 1 H 8 G 3E+02 2E+03 1E+03 1 -4.19601763E-03 4.43619084E-02-1.05899338E-06-2.11873966E-08 8.78733496E-12 2 -1.00675612E+04 2.97990749E+01-4.19601763E-03 4.43619084E-02-1.05899338E-06 3 -2.11873966E-08 8.78733496E-12-1.00675612E+04 2.97990749E+01 4 C*CCJCC*COH C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 -1.49633983E+00 8.52744700E-02-9.11086704E-05 5.39375584E-08-1.31543244E-11 2 3.32016434E+03 3.32966635E+01-1.49633983E+00 8.52744700E-02-9.11086704E-05 3 5.39375584E-08-1.31543244E-11 3.32016434E+03 3.32966635E+01 4 HOC*cyCC*CCC C 6 O 1 H 8 G 3E+02 2E+03 1E+03 1 -8.51483118E+00 1.11875162E-01-1.57709691E-04 1.27924689E-07-4.24459208E-11 2 -8.20723089E+03 6.21513003E+01-8.51483118E+00 1.11875162E-01-1.57709691E-04 3 1.27924689E-07-4.24459208E-11-8.20723089E+03 6.21513003E+01 4 HOCOOJcyCC*CCC C 6 O 3 H 9 G 3E+02 2E+03 1E+03 1 1.40593866E+01-1.31683998E-02 1.35032220E-04-1.58134223E-07 5.87059398E-11 2 -1.81926413E+04-2.80218484E+01 1.40593866E+01-1.31683998E-02 1.35032220E-04 3 -1.58134223E-07 5.87059398E-11-1.81926413E+04-2.80218484E+01 4 HOCOOJcyCCC*CC C 6 O 3 H 9 G 3E+02 2E+03 1E+03 1 1.15871108E+01-1.34679382E-03 1.10218199E-04-1.34476983E-07 5.03990657E-11 2 -1.79730345E+04-1.61450986E+01 1.15871108E+01-1.34679382E-03 1.10218199E-04 3 -1.34476983E-07 5.03990657E-11-1.79730345E+04-1.61450986E+01 4 HOCJcyCCC*CC C 6 O 1 H 9 G 3E+02 2E+03 1E+03 1 -3.15480448E+00 7.81543535E-02-6.97702819E-05 3.78255307E-08-9.84811991E-12 2 2.66395457E+03 4.27133171E+01-3.15480448E+00 7.81543535E-02-6.97702819E-05 3 3.78255307E-08-9.84811991E-12 2.66395457E+03 4.27133171E+01 4 C*CCC(C)CJ C 6 H 11 G 3E+02 2E+03 1E+03 1 -1.48952815E-01 6.48328423E-02-4.03128713E-05 7.86963834E-09 1.82747940E-12 2 1.62246592E+04 3.03466558E+01-1.48952815E-01 6.48328423E-02-4.03128713E-05 3 7.86963834E-09 1.82747940E-12 1.62246592E+04 3.03466558E+01 4 Ccy(CJCCCC) C 6 H 11 G 3E+02 2E+03 1E+03 1 6.82868137E-01 3.10814489E-02 6.17256771E-05-1.00625842E-07 4.16568191E-11 2 6.55514126E+03 2.58238354E+01 6.82868137E-01 3.10814489E-02 6.17256771E-05 3 -1.00625842E-07 4.16568191E-11 6.55514126E+03 2.58238354E+01 4 Ccy(C*CCCC) C 6 H 10 G 3E+02 2E+03 1E+03 1 -8.22280328E-01 4.94754737E-02-9.48930805E-06-1.26026208E-08 5.62552511E-12 2 -1.13625511E+03 2.97643682E+01-8.22280328E-01 4.94754737E-02-9.48930805E-06 3 -1.26026208E-08 5.62552511E-12-1.13625511E+03 2.97643682E+01 4 C3H5-A C 3 H 5 G 3E+02 2E+03 1E+03 1 -1.91525138E+00 4.29540882E-02-4.62760161E-05 2.99612452E-08-8.36932596E-12 2 1.92962957E+04 3.09666121E+01-1.91525138E+00 4.29540882E-02-4.62760161E-05 3 2.99612452E-08-8.36932596E-12 1.92962957E+04 3.09666121E+01 4 C6H10 C 6 H 10 G 3E+02 2E+03 1E+03 1 2.59912596E+00 3.69133329E-02 2.40832210E-05-5.55321257E-08 2.43443210E-11 2 7.58673451E+03 1.74958998E+01 2.59912596E+00 3.69133329E-02 2.40832210E-05 3 -5.55321257E-08 2.43443210E-11 7.58673451E+03 1.74958998E+01 4 JOOcy(CCC*CC) C 5 H 7 O 2 G100.000 5000.000 832.89 1 8.78538562E+00 3.15799165E-02-1.31977178E-05 2.54621137E-09-1.84708440E-13 2 5.91532442E+03-1.67932558E+01-3.95599844E-01 4.15548810E-02 3.02810024E-05 3 -8.14356333E-08 3.97851009E-11 8.62804946E+03 3.29249158E+01 4 C*CC*CCJ C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.00547248E+01 2.09923400E-02-7.61351868E-06 1.23001919E-09-7.35400707E-14 2 1.98179446E+04-2.63876649E+01 3.25248853E+00 1.80695920E-02 4.89541094E-05 3 -7.98199491E-08 3.41337844E-11 2.26467060E+04 1.37042774E+01 2.47104544E+04 4 C5H7 Cy-1en-3-yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2 1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3 -1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 4 C*CC(CJ)C C 5 H 9 G100.000 5000.000 999.33 1 1.09690351E+01 2.32519974E-02-7.51368457E-06 1.31246503E-09-9.25675861E-14 2 1.59368252E+04-2.90287801E+01 1.95714394E+00 3.53164691E-02 1.04122832E-05 3 -3.46853531E-08 1.49267022E-11 1.89367585E+04 2.04401581E+01 4 C*CJCCC C 5 H 9 G 3E+02 2E+03 1E+03 1 4.52654481E+00 2.46487289E-02 2.71107666E-05-4.86977449E-08 2.01960430E-11 2 2.33587483E+04 7.83402763E+00 4.52654481E+00 2.46487289E-02 2.71107666E-05 3 -4.86977449E-08 2.01960430E-11 2.33587483E+04 7.83402763E+00 4 CJ*CCCC C 5 H 9 G 3E+02 2E+03 1E+03 1 3.48874118E+00 3.31635586E-02 6.89207397E-06-2.90260555E-08 1.33164865E-11 2 2.51887165E+04 1.16485835E+01 3.48874118E+00 3.31635586E-02 6.89207397E-06 3 -2.90260555E-08 1.33164865E-11 2.51887165E+04 1.16485835E+01 4 HOcy(CCCCJCC) C 6 O 1 H 11 G 3E+02 2E+03 1E+03 1 1.80244207E+00 4.64275280E-02 1.76415577E-05-4.32373917E-08 1.59976819E-11 2 -1.39592346E+04 1.98593686E+01 1.80244207E+00 4.64275280E-02 1.76415577E-05 3 -4.32373917E-08 1.59976819E-11-1.39592346E+04 1.98593686E+01 4 HOcyCCCC(OOJ)CC C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 -4.97116216E-01 8.91661437E-02-8.31489307E-05 6.06510437E-08-2.29405032E-11 2 -3.12455544E+04 2.81482927E+01-4.97116216E-01 8.91661437E-02-8.31489307E-05 3 6.06510437E-08-2.29405032E-11-3.12455544E+04 2.81482927E+01 4 HOcy(CCC*CCC) C 6 O 1 H 10 G 3E+02 2E+03 1E+03 1 -2.37931903E+00 7.06917200E-02-3.72761103E-05 1.62855007E-10 4.54207276E-12 2 -2.23753357E+04 3.57095131E+01-2.37931903E+00 7.06917200E-02-3.72761103E-05 3 1.62855007E-10 4.54207276E-12-2.23753357E+04 3.57095131E+01 4 C*CC(OH)CCC*O C 6 O 2 H 10 G 3E+02 2E+03 1E+03 1 5.03079238E+00 5.74924408E-02-2.26340087E-05-1.19263466E-08 9.59474038E-12 2 -3.90057007E+04 8.04903780E+00 5.03079238E+00 5.74924408E-02-2.26340087E-05 3 -1.19263466E-08 9.59474038E-12-3.90057007E+04 8.04903780E+00 4 CC*CCOOH C 4 O 2 H 8 G 3E+02 2E+03 1E+03 1 2.37546515E+00 5.93219952E-02-6.85630011E-05 5.45498823E-08-1.93514672E-11 2 -1.27315463E+04 1.64206840E+01 2.37546515E+00 5.93219952E-02-6.85630011E-05 3 5.45498823E-08-1.93514672E-11-1.27315463E+04 1.64206840E+01 4 C*CC(C)OOH C 4 O 2 H 8 G 3E+02 2E+03 1E+03 1 -1.72088932E+00 8.57690269E-02-1.16471261E-04 9.10896446E-08-2.96684965E-11 2 -1.34542610E+04 3.21625371E+01-1.72088932E+00 8.57690269E-02-1.16471261E-04 3 9.10896446E-08-2.96684965E-11-1.34542610E+04 3.21625371E+01 4 CC*CCOJ C 4 O 1 H 7 G 3E+02 2E+03 1E+03 1 6.56512602E+00 1.46164800E-02 2.09267514E-05-2.71097024E-08 8.93552423E-12 2 4.99755370E+03-1.75803022E+00 6.56512602E+00 1.46164800E-02 2.09267514E-05 3 -2.71097024E-08 8.93552423E-12 4.99755370E+03-1.75803022E+00 4 HOcyCCJCCPCC C 6 O 3 H 11 G 3E+02 2E+03 1E+03 1 -1.32892986E+00 9.30930732E-02-8.34329623E-05 5.53580282E-08-1.99781552E-11 2 -2.54045504E+04 3.40126454E+01-1.32892986E+00 9.30930732E-02-8.34329623E-05 3 5.53580282E-08-1.99781552E-11-2.54045504E+04 3.40126454E+01 4 CH2CHOO C 2 H 3 O 2 G100.000 5000.000 2061.90 1 -1.23554713E+01 3.19636708E-02-8.47059615E-06-4.40031992E-10 1.06897398E-13 2 2.31221484E+04 1.07303923E+02 2.08408870E+00 2.73787874E-02-2.21780699E-05 3 9.50235684E-09-1.76671068E-12 1.21875750E+04 1.51163354E+01 4 END REACTIONS !******************************************************* !*** 1,5-hexadiene pyrolysis and oxidation mechanism *** !******************************************************* C2H3+C*cy(CCC*CCC)=C2H4+C*cy(CCC*CCJC) 1.57E13 0.000 6572.5 C2H3+C*cy(CCC*CCC)=C2H4+CJcy(C*CC*CCC) 1.57E13 0.000 6572.5 C2H3+C*cy(CCC*CCC)=C2H4+CJcy(C*CCC*CC) 1.61E13 0.000 7361.2 C2H3+Ccy(CC*CCC*C)=C2H4+C7H9r_Olef_1 3.01E13 0.000 12882.1 C2H3+Ccy(CC*CCC*C)=C2H4+Ccy(C*CCJCC*C) 3.90E12 0.000 3847.9 C2H3+Ccy(CC*CCC*C)=C2H4+Ccy(CCJC*CC*C) 2.60E13 0.000 5114.6 C2H3+C7H10_R6=C2H4+C*cy(CC*CCCJC) 2.15E13 0.000 10587.7 C2H3+C7H10_R6=C2H4+CJcy(C*CC*CCC) 1.20E13 0.000 6142.3 C2H3+C7H10_R6=C2H4+C7H9r_Olef 1.23E13 0.000 6931.0 C2H3+Ccy(C*CC*CCC)=C2H4+CJcy(C*CC*CCC) 7.46E12 0.000 9034.2 C2H3+Ccy(C*CC*CCC)=C2H4+Ccy(C*CCCJC*C) 1.61E13 0.000 7361.2 C2H3+Ccy(C*CC*CCC)=C2H4+Ccy(CJCC*CC*C) 1.61E13 0.000 7361.2 C2H3+Ccy(C*CCC*CC)=C2H4+CJcy(C*CCC*CC) 7.46E12 0.000 9034.2 C2H3+Ccy(C*CCC*CC)=C2H4+Ccy(C*CCCJC*C) 1.73E13 0.000 5114.6 C2H3+Ccy(C*CCC*CC)=C2H4+Ccy(CJCC*CC*C) 1.73E13 0.000 5114.6 C2H3+Ccy(C*CCCC*C)=C2H4+C7H9r_Olef 7.46E12 0.000 9034.2 C2H3+Ccy(C*CCCC*C)=C2H4+Ccy(C*CCCJC*C) 1.61E13 0.000 7361.2 C2H3+Ccy(C*CCCC*C)=C2H4+Ccy(C*CCJCC*C) 1.61E13 0.000 7361.2 C2H3+Ccy(CC*CC*CC)=C2H4+Ccy(CCJC*CC*C) 1.61E13 0.000 7361.2 C2H3+Ccy(CC*CC*CC)=C2H4+Ccy(CJCC*CC*C) 5.34E12 0.000 5903.3 C2H5+C*cy(CCC*CCC)=C2H6+C*cy(CCC*CCJC) 2.63E12 0.000 12667.0 C2H5+C*cy(CCC*CCC)=C2H6+CJcy(C*CC*CCC) 2.63E12 0.000 12667.0 C2H5+C*cy(CCC*CCC)=C2H6+CJcy(C*CCC*CC) 2.69E12 0.000 13455.7 C2H5+Ccy(CC*CCC*C)=C2H6+C7H9r_Olef_1 4.98E12 0.000 18976.6 C2H5+Ccy(CC*CCC*C)=C2H6+Ccy(C*CCJCC*C) 6.52E11 0.000 9942.4 C2H5+Ccy(CC*CCC*C)=C2H6+Ccy(CCJC*CC*C) 2.89E12 0.000 11209.1 C2H5+C7H10_R6=C2H6+C*cy(CC*CCCJC) 3.51E12 0.000 16682.2 C2H5+C7H10_R6=C2H6+CJcy(C*CC*CCC) 2.00E12 0.000 12236.8 C2H5+C7H10_R6=C2H6+C7H9r_Olef 2.05E12 0.000 13025.5 C2H5+Ccy(C*CC*CCC)=C2H6+CJcy(C*CC*CCC) 1.25E12 0.000 15128.7 C2H5+Ccy(C*CC*CCC)=C2H6+Ccy(C*CCCJC*C) 2.69E12 0.000 13455.7 C2H5+Ccy(C*CC*CCC)=C2H6+Ccy(CJCC*CC*C) 2.69E12 0.000 13455.7 C2H5+Ccy(C*CCC*CC)=C2H6+CJcy(C*CCC*CC) 1.25E12 0.000 15128.7 C2H5+Ccy(C*CCC*CC)=C2H6+Ccy(C*CCCJC*C) 2.89E12 0.000 11209.1 C2H5+Ccy(C*CCC*CC)=C2H6+Ccy(CJCC*CC*C) 2.89E12 0.000 11209.1 C2H5+Ccy(C*CCCC*C)=C2H6+C7H9r_Olef 1.25E12 0.000 15128.7 C2H5+Ccy(C*CCCC*C)=C2H6+Ccy(C*CCCJC*C) 2.69E12 0.000 13455.7 C2H5+Ccy(C*CCCC*C)=C2H6+Ccy(C*CCJCC*C) 2.69E12 0.000 13455.7 C2H5+Ccy(CC*CC*CC)=C2H6+Ccy(CCJC*CC*C) 2.69E12 0.000 13455.7 C2H5+Ccy(CC*CC*CC)=C2H6+Ccy(CJCC*CC*C) 8.92E11 0.000 11997.8 C3H5-A+C*cy(CCC*CCC)=C3H6+C*cy(CCC*CCJC) 3.49E13 0.000 23637.1 C3H5-A+C*cy(CCC*CCC)=C3H6+CJcy(C*CC*CCC) 3.49E13 0.000 23637.1 C3H5-A+C*cy(CCC*CCC)=C3H6+CJcy(C*CCC*CC) 3.58E13 0.000 24425.8 C3H5-A+Ccy(CC*CCC*C)=C3H6+C7H9r_Olef_1 5.53E13 0.000 29946.7 C3H5-A+C7H10_R6=C3H6+C*cy(CC*CCCJC) 3.89E13 0.000 27652.3 C3H5-A+C7H10_R6=C3H6+CJcy(C*CC*CCC) 2.66E13 0.000 23206.9 C3H5-A+C7H10_R6=C3H6+C7H9r_Olef 2.73E13 0.000 23995.6 C3H5-A+Ccy(C*CC*CCC)=C3H6+CJcy(C*CC*CCC) 1.66E13 0.000 26098.8 C3H5-A+Ccy(C*CCC*CC)=C3H6+CJcy(C*CCC*CC) 1.66E13 0.000 26098.8 C3H5-A+Ccy(C*CCCC*C)=C3H6+C7H9r_Olef 1.66E13 0.000 26098.8 CH3+C*cy(CCC*CCC)=CH4+C*cy(CCC*CCJC) 1.62E13 0.000 11376.4 CH3+C*cy(CCC*CCC)=CH4+CJcy(C*CC*CCC) 1.62E13 0.000 11376.4 CH3+C*cy(CCC*CCC)=CH4+CJcy(C*CCC*CC) 1.66E13 0.000 12165.1 CH3+Ccy(CC*CCC*C)=CH4+C7H9r_Olef_1 3.10E13 0.000 17686.0 CH3+C7H10_R6=CH4+C*cy(CC*CCCJC) 2.22E13 0.000 15391.6 CH3+C7H10_R6=CH4+CJcy(C*CC*CCC) 1.23E13 0.000 10946.2 CH3+C7H10_R6=CH4+C7H9r_Olef 1.26E13 0.000 11734.9 CH3+Ccy(C*CC*CCC)=CH4+CJcy(C*CC*CCC) 7.68E12 0.000 13838.1 CH3+Ccy(C*CCC*CC)=CH4+CJcy(C*CCC*CC) 7.68E12 0.000 13838.1 CH3+Ccy(C*CCCC*C)=CH4+C7H9r_Olef 7.68E12 0.000 13838.1 C6H11Or_Olef_23=C6H11Or_Olef_25 3.70E10 0.000 28345.4 C6H9Or_Olef_18=C6H8O_Olef_15+H 1.17E10 1.000 18548.8 C6H11Or_Olef_46=C6H11Or_Olef_48 7.40E10 0.000 16084.7 C6H11Or_Olef_31=C2H3+C4H8O_Olef_1 4.20E13 0.000 36351.9 C6H11Or_Olef_3=C6H11Or_Olef_13 6.87E9 0.000 29636.0 C6H9Or_Olef=C2H3+C4H6O_Olef_1 2.35E14 0.000 45290.5 C6H9Or_Olef_13=CH3CHCHCHO+C2H3 8.10E14 0.000 23890.4 C6H11Or_Olef_25=C3H6+SC3H4OH 4.20E13 0.000 36351.9 C6H11Or_Olef_32=C6H11Or_Olef_33 6.00E11 0.000 34463.8 C3H5Or_Olef+C6H10=IC3H5OH+C6H9-A 7.15E13 0.000 24425.8 C4H5-N+C6H10=C4H6+C6H9-A 3.22E13 0.000 7361.2 C6H11Or_Olef_42=C6H11Or_Olef_40 9.16E9 0.000 15176.5 C6H9Or_Olef_9=C6H8O_Olef_9+H 3.52E10 1.000 18548.8 CC*CCCJ=C2H4+C3H5-S 6.93E13 0.000 36543.1 C6H9Or_Olef_12=C*CC(*O)CC*C+H 5.87E9 1.000 18548.8 C6H11r_Olef_1=C6H11r_Olef_7 1.11E11 0.000 32049.9 C4H5-N+C6H10_Olef_3=C4H6+C6H9-A 7.46E12 0.000 9034.2 C6H9Or_Olef_5=>C5H9r_Olef_2+CO 3.30E12 0.620 17298.8 PC2H4OH+C6H10=C2H5OH+C6H9-A 5.38E12 0.000 13455.7 C4H71-3+C6H10_Olef_3=C4H8-2+C6H9-A 8.29E12 0.000 26098.8 H+C6H10_Olef_6=H2+C*CCJC*CC 1.46E14 0.000 9177.6 C6H11Or_Olef_35=C6H10_Olef_3+OH 3.00E13 0.000 26799.1 O2+C*cy(CC*CCC)=HO2+C*cy(CCJCC*C) 2.00E13 0.000 35343.2 C6H11Or_Olef_18=C6H11Or_Olef_16 1.37E10 0.000 18665.9 C5H7r_Olef=>C2H2+C3H5-S 3.52E13 0.000 30711.5 C5H7r_Olef=C*CC*CCJ 5.55E10 0.000 9727.3 C6H11Or_Olef_55=C2H3+C4H8O_Olef_2 4.20E13 0.000 36351.9 C6H9O2r_Olef_15=C*CC*CC*C+HO2 3.16E10 0.637 27578.2 C4H71-3+C6H10_Olef_6=C4H8-1+C*CCJC*CC 2.14E13 0.000 27508.9 C6H9Or_Olef_22=C6H8O_Olef_18+H 1.76E10 1.000 18548.8 C6H11=Ccy(CCCJCC) 3.74E10 0.000 16538.8 C6H9r_Olef=cy(C*CCJCCC) 1.04E10 0.000 7648.0 C3H5-A+C*CCC*C=C3H6+C*CC*CCJ 3.85E13 0.000 22179.2 C6H11O3r_3=C6H11O3r_1 2.91E12 -0.230 22298.7 HO2+C6H10=H2O2+C6H9-A 1.02E-1 4.400 13546.5 C3H5Or_Olef+C6H10_Olef_3=IC3H5OH+C*CCJC*CC 3.85E13 0.000 22179.2 C6H11Or_Olef_54=C6H11Or_Olef_52 7.20E12 0.000 43020.0 C6H11Or_Olef_32=C6H11Or_Olef_34 3.00E11 0.000 31691.4 H+C6H10O_Olef_9=H2+C6H9Or_Olef_3 7.15E5 2.400 1577.4 O2+C6H10_Olef_3=HO2+C6H9-A 3.00E13 0.000 38371.0 C4H71-3+C6H10=C4H8-1+C6H9-A 4.62E13 0.000 25835.9 O2+C*cy(CCC*CC)=HO2+C*cy(CCJC*CC) 4.00E13 0.000 25116.2 C6H10_Olef_1+H=C6H11r_Olef_1 5.03E13 0.000 2748.5 C6H9Or_Olef_13=C6H8O_Olef_14+H 1.76E10 1.000 18548.8 C6H9O2r_Olef_4=C6H9O2r_Olef_18 7.68E12 -0.130 34358.6 C6H11Or_Olef_22=C2H4+C4H7Or_Olef_2 1.51E13 0.000 20745.2 C6H11O2r_1=C*CCCcy(COC)+OH 4.56E8 1.290 9889.8 O2+C*CCJC*CC=C6H9O2r_Olef_4 2.90E7 1.590 1080.3 DUP C4H5-N+C6H10_Olef_3=C4H6+C*CCJC*CC 1.73E13 0.000 5114.6 C6H9O2r_Olef_6=C6H9O2r_Olef_16 1.34E7 1.290 14239.6 C6H11Or_Olef_46=C6H11Or_Olef_49 4.80E12 0.000 52484.4 C6H11r_Olef_4=Ccy(CCJCCC) 7.48E10 0.000 19167.8 C*CC*CC*C+H=C6H9r_Olef 1.57E14 0.000 5951.1 DUP O2+Ccy(CC*CC*C)=HO2+CJcy(CC*CC*C) 3.00E13 0.000 52666.1 C6H9Or_Olef_13=C3H5-S+C2H3CHO 8.10E14 0.000 23890.4 C6H9O4r_Olef_1=C6H8O3_Olef_3+OH 4.91E0 2.655 18214.2 C6H9Or_Olef_22=C5H6O_Olef_1+CH3 9.00E13 0.220 14098.6 C6H11Or_Olef_54=CH3+C5H8O_Olef_7 4.27E13 0.000 30520.3 O2+C*CCJC*CC=C6H9O2r_Olef_11 2.90E7 1.590 1080.3 DUP C6H11r_Olef=C2H3+C4H8-1 4.20E13 0.000 36351.9 OH+C6H8O_Olef_9=H2O+C6H7Or_Olef 6.13E4 2.700 -4588.8 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_1 2.90E7 1.590 1080.3 DUP C4H5-N+C*CC*CC=C4H6+C*CC*CCJ 7.46E12 0.000 9034.2 H+C6H10_Olef_3=H2+C6H9-A 7.28E13 0.000 9177.6 C6H9Or_Olef_9=C5H7r_Olef+CH2O 8.10E14 0.000 23890.4 C6H11Or_Olef_39=CH3+C*CC*CCOH 2.39E14 0.000 39458.9 C*cy(CC*CCC)+H=C6H9r_R5_1 5.61E13 0.000 2294.4 O2+CPC*CCJC*C=C6H9O4r_Olef_10 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_46=C2H5+C4H6O_Olef_1 1.72E14 0.000 37379.6 !O2+C6H10_Olef_3=HO2+C*CCJC*CC 2.00E13 0.000 18583.7 C6H11Or_Olef_37=C4H71-3+C2H3OH 5.92E13 0.000 21844.6 C6H11Or_Olef_32=C6H11Or_Olef_37 4.58E9 0.000 25716.4 !H+C*CC*CC=H2+C*CC*CCJ 7.28E13 0.000 9177.6 C*CCCCJCP=C6H10+HO2 1.83E10 0.790 15099.6 C3H5Or_Olef+C6H10_Olef_1=IC3H5OH+C*CCJC*CC 3.58E13 0.000 24425.8 !C3H5-A+C6H10=C3H6+C6H9-A 7.15E13 0.000 24425.8 C3H5-S+C*CC*CC=C3H6+C*CC*CCJ 7.46E12 0.000 9034.2 O2+C*CCJC*CC=C6H9O2r_Olef_6 2.90E7 1.590 1080.3 DUP O2+Ccy(C*CC*CC)=HO2+C*cy(CCJC*CC) 3.00E13 0.000 32844.7 C6H11Or_Olef_32=C6H11Or_Olef_35 3.70E10 0.000 28345.4 CPC*CCJC*C=C6H8O_Olef_7+OH 2.28E8 1.290 9889.8 C4H71-1+C6H10_Olef_3=C4H8-1+C*CCJC*CC 1.73E13 0.000 5114.6 C6H11r_Olef_7=C2H4+C4H71-1 6.93E13 0.000 36543.1 HO2+C6H10_Olef_3=H2O2+C6H9-A 7.68E-2 4.400 13546.5 O2+Ccy(C*CCC*C)=HO2+C*cy(CCJCC*C) 3.00E13 0.000 39114.2 C4H71-1+C6H10_Olef_3=C4H8-1+C6H9-A 7.46E12 0.000 9034.2 SC2H4OH+C6H10=C2H5OH+C6H9-A 4.65E13 0.000 16849.5 C3H5Or_Olef_1+C6H10_Olef_1=SC3H5OH+C6H9r_Olef 2.64E13 0.000 29946.7 C6H11Or_Olef_14=C6H11Or_Olef_22 7.20E12 0.000 54778.8 C6H11r_Olef_7=C6H11r_Olef_7 6.87E9 0.000 18665.9 C6H11Or_Olef_14=CH3+C5H8O_Olef_5 2.39E14 0.000 39458.9 H+C6H10_Olef_1=H2+C6H9r_Olef 2.87E14 0.000 12499.7 C6H11Or_Olef_3=C4H6+SC2H4OH 2.90E14 0.000 33866.3 ! RDB /2 C6H11Or_Olef_28=C4H8-1+C2H3Or_Olef 4.27E13 0.000 30520.3 SC2H4OH+C6H10_Olef_1=C2H5OH+C6H9r_Olef 3.98E13 0.000 22370.4 CH2OH+C6H10_Olef_3=CH3OH+C*CCJC*CC 1.31E13 0.000 14411.7 C6H11Or_Olef_35=C3H5-S+C3H5OH 4.20E13 0.000 36351.9 C6H9r_R5_5=CH3+C5H6 2.59E13 0.000 27126.5 C*CCJC*CC+HO2=C6H10O2_Olef_15 3.35E10 0.600 -2105.6 DUP C6H10O2_Olef_8=>C6H9Or_Olef_13+OH 1.59E20 -1.500 42857.5 C6H11r_Olef_4=C6H11r_Olef_1 4.80E12 0.000 36877.7 Ccy(CC*CC*C)+H=C6H9r_R5_5 1.64E14 0.000 5377.5 DUP HO2+C5H6O_Olef_1=H2O2+C*CC*CCJ*O 1.18E-4 4.900 3680.6 Ccy(C*CCC*C)+H=C6H9r_R5 8.20E13 0.000 5377.5 CH3+C*CCC*C=CH4+C*CC*CCJ 1.78E13 0.000 9918.5 NC3H7+C*CC*CC=C3H8+C*CC*CCJ 8.25E11 0.000 14459.5 C6H11Or_Olef_1=C6H11Or_Olef_31 4.80E12 0.000 40773.4 C3H5-A+C6H10_Olef_1=C3H6+C*CCJC*CC 3.58E13 0.000 24425.8 C6H11Or_Olef_18=C2H4+C4H7Or_Olef_3 6.93E13 0.000 36543.1 C6H9O4r_Olef_7=C6H8O3_Olef_1+OH 4.47E6 1.290 14239.6 C3H5Or_Olef+C6H10_Olef_1=IC3H5OH+C6H9r_Olef 5.73E13 0.000 29946.7 C6H9O2r_Olef_16=C6H8O_Olef+OH 2.28E8 1.290 9889.8 C2H3+C6H10_Olef_1=C2H4+C6H9r_Olef 3.01E13 0.000 12882.1 C6H11Or_Olef_54=C4H8-1+C2H2OH 4.20E13 0.000 36351.9 OH+C6H10_Olef_1=H2O+C*CCJC*CC 1.50E5 2.400 -932.1 NC3H7+C6H10_Olef_3=C3H8+C6H9-A 8.25E11 0.000 14459.5 C*CCCCJCOH=C6H11Or_Olef_32 4.80E12 0.000 37499.1 C*CCCCCJ=CJcy(CCCCC) 5.60E10 0.000 9804.7 C6H10O2_Olef_5=>C6H9Or_Olef_18+OH 1.59E20 -1.500 42857.5 C*cy(CCC*CC)+H=C6H9r_R5_7 1.35E14 0.000 4803.9 C*CCJC*CC+HO2=C6H10O2_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11O2r_1=C6H10+HO2 3.66E10 0.790 15099.6 C6H7Or_Olef=>C5H7r_Olef+CO 3.30E12 0.620 17298.8 NC3H7+C6H10=C3H8+C6H9-A 3.56E12 0.000 12786.5 C6H11Or_Olef_34=C6H11Or_Olef_40 7.40E10 0.000 28560.5 NC3H7+C6H10_Olef_1=C3H8+C6H9r_Olef 3.30E12 0.000 18307.4 O2+C*CCJC*CC=C6H9O2r_Olef_11 2.90E7 1.590 1080.3 DUP Ccy(C*CC*CC)+H=C6H9r_R5_1 6.11E13 0.000 3704.5 C6H11Or_Olef_16=C6H10_Olef_1+OH 6.00E13 0.000 26799.1 C*CCJC*CC+HO2=C6H10O2_Olef_2 3.35E10 0.600 -2105.6 DUP C*CCJC*CC+HO2=C6H10O2_Olef_8 3.35E10 0.600 -2105.6 DUP C3H5Or_Olef_1+C6H10_Olef_1=C3H5OH+C*CCJC*CC 1.66E13 0.000 12165.1 H+C*CCCCC*O=H2+C6H9Or_Olef_6 7.15E5 2.400 1577.4 C6H11Or_Olef_5=C6H10_Olef_6+OH 3.00E13 0.000 26799.1 C6H10_Olef_3+H=C6H11r_Olef 6.75E13 0.000 4803.9 C*CCCCCJ=cy(CJCCCCC) 1.04E10 0.000 10372.6 C6H9Or_Olef_2=>CC*CCCJ+CO 3.30E12 0.620 17298.8 Ccy(CCJCCC)=CH3+cy(C*CCCC) 4.66E13 0.000 30424.7 C*CCCCCJ=C4H71-4+C2H4 5.05E13 0.000 28632.2 C6H11Or_Olef_3=C6H11Or_Olef_4 2.40E12 0.000 57264.4 C6H11Or_Olef_1=C4H71-4+C2H3OH 5.40E13 0.000 27604.5 C*CC*CC*C+H=C6H9r_Olef 1.57E14 0.000 5951.1 DUP O2+C*CCJC*CC=C6H9O2r_Olef_11 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_27=C6H11Or_Olef_28 4.80E12 0.000 40104.2 O2+Ccy(CC*CC*C)=HO2+Ccy(CJC*CC*C) 1.00E13 0.000 28672.7 SC2H4OH+C6H10_Olef_6=C2H5OH+C*CCJC*CC 2.16E13 0.000 18522.5 C6H11r_Olef_2=C3H5-S+C3H6 4.20E13 0.000 36351.9 C6H11Or_Olef_13=C6H11Or_Olef_5 4.80E12 0.000 37546.9 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_7 2.90E7 1.590 1080.3 DUP O2+C*CCJC*CC=C6H9O2r_Olef_11 2.90E7 1.590 1080.3 DUP !O2+cy(C*CCC*CC)=HO2+cy(C*CC*CCJC) 2.00E13 0.000 26870.4 ! RDB /2 C4H5-N+C6H10_Olef_1=C4H6+C*CCJC*CC 1.61E13 0.000 7361.2 C6H9Or_Olef_12=C3H5-A+C2H3CHO 3.00E13 0.220 14098.6 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_7 2.90E7 1.590 1080.3 DUP CH3+C6H10O_Olef_6=CH4+C6H9Or_Olef_2 5.00E0 3.600 4328.3 C*CCJCCC=C6H11r_Olef_2 3.70E10 0.000 28345.4 C6H11Or_Olef_3=C6H11Or_Olef_7 1.85E10 0.000 33125.4 Ccy(C*CC*CC)+H=C6H9r_R5_2 9.27E13 0.000 4780.0 OH+C6H10_Olef_3=H2O+C6H9-A 7.80E5 2.300 -1362.3 C6H9O2r_Olef_4=C*CC*CC*C+HO2 8.66E9 0.930 29799.3 C3H5-A+C6H10_Olef_3=C3H6+C6H9-A 1.66E13 0.000 26098.8 C6H11O3r_7=C5H9O2r_Olef+CH2O 3.00E13 0.220 14098.6 C*cy(CC*CCC)+H=CJcy(CC*CCC) 2.53E13 0.000 6739.8 C6H10_Olef_1+H=C6H11r_Olef 8.20E13 0.000 5377.5 O2+CPC*CCJC*C=C6H9O4r_Olef_13 2.90E7 1.590 1080.3 DUP !C6H11O3r_1=C4H71-4+C2H4O3 3.00E13 0.220 14098.6 HO2+C6H10O_Olef_6=H2O2+C6H9Or_Olef_2 1.18E-4 4.900 3680.6 C6H9O2r_Olef_18=C*CC*CC*C+HO2 3.66E10 0.790 15099.6 C5H9O2r_Olef=C*CCCC*O+OH 1.00E12 0.000 0.0 C6H11Or_Olef_39=C6H11Or_Olef_44 7.20E12 0.000 54778.8 !O2+cy(C*CC*CCC)=HO2+cy(C*CC*CCJC) 2.00E13 0.000 27350.6 ! RDB /2 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_1 2.90E7 1.590 1080.3 DUP OH+C6H8O_Olef_15=H2O+C6H7Or_Olef_1 6.13E4 2.700 -4588.8 C4H71-4+C6H10_Olef_6=C4H8-1+C*CCJC*CC 2.49E12 0.000 15128.7 !O2+C6H10_Olef_6=HO2+C*CCJC*CC 6.00E13 0.000 24163.4 C6H10O2_Olef_15=>C6H9Or_Olef_9+OH 1.59E20 -1.500 42857.5 C4H71-3+C*CCC*C=C4H8-1+C*CC*CCJ 2.49E13 0.000 23589.3 C6H11Or_Olef_48=C3H6+C3H5Or_Olef_2 4.20E13 0.000 36351.9 H+C6H10=H2+C6H9-A 1.30E14 0.000 7074.4 ! RDB /2 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_1 2.90E7 1.590 1080.3 DUP OH+C*CCCC*O=H2O+C5H7Or_Olef 6.13E4 2.700 -4588.8 C3H5Or_Olef_1+C6H10_Olef_6=SC3H5OH+C*CCJC*CC 1.66E13 0.000 26098.8 C4H71-1+C6H10=C4H8-1+C6H9-A 3.22E13 0.000 7361.2 C6H11Or_Olef_5=C6H11Or_Olef_14 3.00E11 0.000 41538.2 O2+C6H9-A=C6H9O2r_Olef_15 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_16=C4H71-1+C2H3OH 7.41E13 0.000 35515.4 C3H5-S+C6H10_Olef_3=C3H6+C6H9-A 7.46E12 0.000 9034.2 O2+C6H9-A=C6H9O2r_Olef 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_3=C6H11Or_Olef_5 3.00E11 0.000 32121.6 C6H11Or_Olef_42=C6H11Or_Olef_39 7.40E10 0.000 14148.8 C6H11Or_Olef_39=C6H11Or_Olef_46 6.00E11 0.000 32862.5 !O2+C*CCCCJCOH=C6H11O3r_5 3.02E15 -0.920 -129.1 ! RDB Disabled Waddington !DUP C3H5-S+C6H10_Olef_3=C3H6+C*CCJC*CC 1.73E13 0.000 5114.6 !O2+C6H11Or_Olef_1=C6H11O3r_3 5.20E11 0.230 -1579.8 !DUP C6H11Or_Olef_28=CH3+C5H8O_Olef_6 4.27E13 0.000 30520.3 C6H11Or_Olef_13=C4H71-3+C2H3OH 1.61E13 0.000 19717.5 OH+C*CCCCC*O=H2O+C6H9Or_Olef_6 6.13E4 2.700 -4588.8 C3H5-S+C6H10_Olef_6=C3H6+C*CCJC*CC 1.49E13 0.000 9034.2 C3H5Or_Olef_1+C6H10_Olef_6=C3H5OH+C*CCJC*CC 1.54E13 0.000 13838.1 C2H3+C*CC*CC=C2H4+C*CC*CCJ 7.46E12 0.000 9034.2 C6H10_Olef_3+H=C6H11r_Olef_2 5.56E13 0.000 3847.9 DUP C6H9Or_Olef_3=>C*CCJCC+CO 3.30E12 0.620 17298.8 C2H5+C6H10_Olef_6=C2H6+C*CCJC*CC 2.49E12 0.000 15128.7 H+C6H10O_Olef_6=H2+C6H9Or_Olef_2 7.15E5 2.400 1577.4 O2+C*CCJC*CC=C6H9O2r_Olef_6 2.90E7 1.590 1080.3 DUP C2H3+C6H10=C2H4+C6H9-A 3.22E13 0.000 7361.2 C3H5-S+C*CCC*C=C3H6+C*CC*CCJ 1.73E13 0.000 5114.6 C2H5+C6H10=C2H6+C6H9-A 5.38E12 0.000 13455.7 C6H11Or_Olef_37=C6H11Or_Olef_34 4.80E12 0.000 40271.5 C6H10O2_Olef_2=>C6H9Or_Olef_22+OH 1.59E20 -1.500 42857.5 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_7 2.90E7 1.590 1080.3 DUP O2+CPC*CCJC*C=C6H9O4r_Olef_13 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_42=C2H4+C4H7Or_Olef_4 6.93E13 0.000 36543.1 C2H5+C*CCC*C=C2H6+C*CC*CCJ 2.89E12 0.000 11209.1 C6H11Or_Olef_23=C6H11Or_Olef_26 4.80E12 0.000 52484.4 O2+Ccy(C*CC*CC)=HO2+Ccy(CJC*CC*C) 2.00E13 0.000 32253.9 C3H5-A+C6H10_Olef_1=C3H6+C6H9r_Olef 5.50E13 0.000 29946.7 O2+C*CCJC*CC=C6H9O2r_Olef_6 2.90E7 1.590 1080.3 DUP CH3+C*CCCCC*O=CH4+C6H9Or_Olef_6 5.00E0 3.600 4328.3 C6H7Or_Olef_1=>CJ*CCC*C+CO 3.30E12 0.620 17298.8 C6H11O3r_5=C6H10O_Olef_4+HO2 5.77E9 0.930 29799.3 C3H5-S+C6H10_Olef_1=C3H6+C6H9r_Olef 3.01E13 0.000 12882.1 C6H9O2r_Olef_18=C6H8O_Olef_7+OH 4.56E8 1.290 9889.8 C6H9Or_Olef_22=C4H5-N+CH3CHO 8.10E14 0.000 23890.4 C2H4+C4H5-N=C6H9r_Olef 5.56E12 0.000 6644.2 DUP C2H4+C4H5-N=C6H9r_Olef 5.56E12 0.000 6644.2 DUP C2H2+C4H5-N=C*CC*CC*CJ 1.42E13 0.000 7361.2 DUP C2H2+C4H5-N=C*CC*CC*CJ 1.42E13 0.000 7361.2 DUP C4H71-1+C*CCC*C=C4H8-1+C*CC*CCJ 1.73E13 0.000 5114.6 C6H9O4r_Olef_10=C6H8O3_Olef_10+OH 8.94E6 1.290 14239.6 C6H11Or_Olef_31=C5H8O_Olef_7+CH3 4.57E13 0.000 29492.6 C2H5+C6H10_Olef_3=C2H6+C6H9-A 1.25E12 0.000 15128.7 OH+C6H10O_Olef_11=H2O+C6H9Or_Olef_5 6.13E4 2.700 -4588.8 OH+C6H10=H2O+C6H9-A 1.50E5 2.400 -932.1 !RDB/2 C6H11Or_Olef_40=C4H71-1+C2H3OH 2.72E14 0.000 37642.5 C*CCCCCJ=C6H11r_Olef 4.80E12 0.000 40104.2 C6H9Or_Olef_18=CJ*CCC*C+CH2O 2.70E14 0.000 23890.4 HO2+C6H10O_Olef_11=H2O2+C6H9Or_Olef_5 1.18E-4 4.900 3680.6 O2+C6H10_Olef_1=HO2+C6H9r_Olef 3.00E13 0.000 53049.0 C6H9O2r_Olef=CPC*CCJC*C 8.94E6 1.290 14239.6 H+C*CCCC*O=H2+C5H7Or_Olef 7.15E5 2.400 1577.4 C6H9r_Olef=CJcy(CC*CCC) 2.80E10 0.000 9780.8 C6H10_Olef_6+H=C6H11r_Olef_2 1.64E14 0.000 5377.5 DUP C6H11Or_Olef_23=C6H11Or_Olef_22 6.87E9 0.000 29205.8 C6H11r_Olef=C*CCC*C+CH3 4.27E13 0.000 30520.3 HO2+C6H10O_Olef_9=H2O2+C6H9Or_Olef_3 1.18E-4 4.900 3680.6 C6H11Or_Olef_46=C6H11Or_Olef_44 1.37E10 0.000 16945.1 C6H9Or_Olef_12=C*CCC*O+C2H3 2.70E14 0.000 23890.4 C6H11Or_Olef_14=C6H11Or_Olef_23 9.00E11 0.000 34535.5 C3H5Or_Olef_1+C6H10_Olef_1=SC3H5OH+C*CCJC*CC 1.79E13 0.000 24425.8 O2+CPC*CCJC*C=C6H9O4r_Olef_13 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_46=C6H11Or_Olef_52 9.00E11 0.000 37953.2 CH3+C6H10_Olef_3=CH4+C*CCJC*CC 1.78E13 0.000 9918.5 SC2H4OH+C6H10_Olef_3=C2H5OH+C*CCJC*CC 2.50E13 0.000 14602.9 C6H11Or_Olef_18=C6H11Or_Olef_14 3.70E10 0.000 22155.3 CH3+C*CCCC*O=CH4+C5H7Or_Olef 5.00E0 3.600 4328.3 C4H71-3+C6H10_Olef_3=C4H8-1+C*CCJC*CC 2.49E13 0.000 23589.3 C4H71-4+C6H10_Olef_1=C4H8-1+C*CCJC*CC 2.69E12 0.000 13455.7 HO2+C*CC*CC=H2O2+C*CC*CCJ 7.68E-2 4.400 13546.5 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_1 2.90E7 1.590 1080.3 DUP C4H71-4+C6H10_Olef_3=C4H8-1+C*CCJC*CC 2.89E12 0.000 11209.1 C6H9Or_Olef_6=>C*CCCCJ+CO 3.30E12 0.620 17298.8 O2+C*CCJC*CC=C6H9O2r_Olef_4 2.90E7 1.590 1080.3 DUP C*CCJC*CC+HO2=C6H10O2_Olef_2 3.35E10 0.600 -2105.6 DUP HO2+C*CCCC*O=H2O2+C5H7Or_Olef 1.18E-4 4.900 3680.6 CH3+C6H8O_Olef_9=CH4+C6H7Or_Olef 5.00E0 3.600 4328.3 O2+C*CCJC*CC=C6H9O2r_Olef_4 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_55=C*CCC*C+CH2OH 6.65E13 0.000 26935.3 C4H5-N+C6H10_Olef_6=C4H6+C*CCJC*CC 1.49E13 0.000 9034.2 C6H11Or_Olef_16=C6H11Or_Olef_5 7.40E10 0.000 14148.8 C6H11Or_Olef_44=C2H4+C4H7Or_Olef_7 1.51E13 0.000 20745.2 C6H11Or_Olef_13=C6H10_Olef_3+OH 6.00E13 0.000 26799.1 H+C6H10_Olef_1=H2+C*CCJC*CC 1.59E14 0.000 7361.2 OH+C5H6O_Olef_1=H2O+C*CC*CCJ*O 6.13E4 2.700 -4588.8 C6H11Or_Olef_5=C5H8O_Olef_3+CH3 2.56E14 0.000 38431.2 C6H11Or_Olef_52=C2H4+C4H7Or_Olef_5 5.05E13 0.000 28632.2 C6H10_Olef_6+H=C6H11r_Olef_2 1.64E14 0.000 5377.5 DUP OH+C6H10_Olef_6=H2O+C*CCJC*CC 1.56E6 2.300 -1362.3 HO2+C6H8O_Olef_9=H2O2+C6H7Or_Olef 1.18E-4 4.900 3680.6 C5H9r_Olef_2=C2H2+NC3H7 5.18E14 0.000 34105.3 C*CCJCCC=C6H11r_Olef_4 6.87E9 0.000 29205.8 CH2OH+C6H10_Olef_3=CH3OH+C6H9-A 5.66E12 0.000 18331.3 CH2OH+C6H10_Olef_1=CH3OH+C*CCJC*CC 1.22E13 0.000 16658.3 C3H5Or_Olef_1+C6H10=C3H5OH+C6H9-A 3.11E13 0.000 12165.1 C6H11O3r_5=C6H11O3r_7 2.91E12 -0.230 22298.7 C6H11Or_Olef_49=C3H6+C3H5Or_Olef_1 9.15E12 0.000 20554.0 C6H11Or_Olef_39=C6H10_Olef_1+OH 3.00E13 0.000 26799.1 C4H71-3+C6H10_Olef_1=C4H8-1+C6H9r_Olef 3.35E13 0.000 31356.8 C5H7Or_Olef=>C4H71-4+CO 3.30E12 0.620 17298.8 C6H9O4r_Olef_13=C6H8O3_Olef_4+OH 4.66E7 1.400 28658.5 C6H10_Olef_3+H=C6H11 6.75E13 0.000 4803.9 O2+C6H9-A=C6H9O2r_Olef 2.90E7 1.590 1080.3 DUP C4H5-N+C6H10_Olef_1=C4H6+C6H9r_Olef 3.01E13 0.000 12882.1 C4H71-1+C6H10_Olef_1=C4H8-1+C6H9r_Olef 3.01E13 0.000 12882.1 O2+C*CCJC*CC=C6H9O2r_Olef_4 2.90E7 1.590 1080.3 DUP H+C5H6O_Olef_1=H2+C*CC*CCJ*O 7.15E5 2.400 1577.4 C2H3+C6H10_Olef_6=C2H4+C*CCJC*CC 1.49E13 0.000 9034.2 O2+CPC*CCJC*C=C6H9O4r_Olef_17 2.90E7 1.590 1080.3 DUP HO2+C6H10_Olef_3=H2O2+C*CCJC*CC 5.12E-2 4.400 13546.5 C3H5Or_Olef+C6H10_Olef_3=IC3H5OH+C6H9-A 1.66E13 0.000 26098.8 C6H9O2r_Olef_15=C6H9O2r_Olef_16 9.82E0 2.655 18214.2 C*CCJC*CC+HO2=C6H10O2_Olef_8 3.35E10 0.600 -2105.6 DUP CPC*CCJC*C=C6H8O_Olef_2+OH 3.50E10 0.100 9330.6 C3H5Or_Olef_1+C6H10_Olef_3=C3H5OH+C*CCJC*CC 1.78E13 0.000 9918.5 C6H9-A+HO2=C6H10O2_Olef_10 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_34=C6H11Or_Olef_39 6.00E11 0.000 33531.7 C6H11Or_Olef_26=C3H6+C3H5Or_Olef 9.15E12 0.000 20554.0 HO2+C6H10_Olef_1=H2O2+C*CCJC*CC 5.12E-2 4.400 13546.5 C3H5Or_Olef_1+C6H10_Olef_3=SC3H5OH+C*CCJC*CC 1.92E13 0.000 22179.2 O2+CPC*CCJC*C=C6H9O4r_Olef_17 2.90E7 1.590 1080.3 DUP C*CCCCCJ=C*CCJCCC 6.00E11 0.000 20052.1 PC2H4OH+C6H10_Olef_3=C2H5OH+C*CCJC*CC 2.89E12 0.000 11209.1 O2+CPC*CCJC*C=C6H9O4r_Olef_17 2.90E7 1.590 1080.3 DUP CH3+C6H10_Olef_1=CH4+C6H9r_Olef 3.10E13 0.000 17686.0 C6H10_Olef_3+H=C6H11r_Olef_2 5.56E13 0.000 3847.9 DUP CH2OH+C6H10_Olef_6=CH3OH+C*CCJC*CC 1.13E13 0.000 18331.3 C4H71-1+C6H10_Olef_1=C4H8-1+C*CCJC*CC 1.61E13 0.000 7361.2 C6H10O2_Olef_10=>C6H9Or_Olef_12+OH 1.59E20 -1.500 42857.5 CH3+C*CC*CC=CH4+C*CC*CCJ 7.68E12 0.000 13838.1 CH3+C6H10_Olef_3=CH4+C6H9-A 7.68E12 0.000 13838.1 C6H11Or_Olef_4=C3H5-A+IC3H5OH 5.46E13 0.000 21103.7 SC2H4OH+C6H10_Olef_1=C2H5OH+C*CCJC*CC 2.33E13 0.000 16849.5 O2+C*cy(CC*CCC)=HO2+C*cy(CCJC*CC) 2.00E13 0.000 29334.1 SC2H4OH+C6H10_Olef_3=C2H5OH+C6H9-A 1.08E13 0.000 18522.5 !C*CCCCJCOH=C3H5-A+C3H5OH 9.15E12 0.000 20554.0 C3H5-A+C3H5OH=C*CCCCJCOH 3.12E+03 2.53 11000 ! RDB - changed to Kun x2 C4H71-4+C*CCC*C=C4H8-1+C*CC*CCJ 2.89E12 0.000 11209.1 CH3+C6H10O_Olef_11=CH4+C6H9Or_Olef_5 5.00E0 3.600 4328.3 O2+CPC*CCJC*C=C6H9O4r_Olef_10 2.90E7 1.590 1080.3 DUP C6H11Or_Olef_27=C2H4+C4H7Or_Olef_1 5.05E13 0.000 28632.2 C6H9Or_Olef_5=C2H5+C4H4O_Olef 1.72E14 0.000 37379.6 H+C6H8O_Olef_15=H2+C6H7Or_Olef_1 7.15E5 2.400 1577.4 C6H10_Olef_1+H=C6H11r_Olef_7 7.85E13 0.000 5951.1 DUP C4H71-1+C*CC*CC=C4H8-1+C*CC*CCJ 7.46E12 0.000 9034.2 cy(C*CC*CCC)+H=cy(C*CCJCCC) 1.22E14 0.000 3704.5 C*CCJCCC=C6H11r_Olef_1 3.00E11 0.000 31691.4 !O2+C*CCCCJCOH=C6H11O3r_5 3.02E15 -0.920 -129.1 !DUP C4H71-3+C6H10_Olef_1=C4H8-2+C*CCJC*CC 1.79E13 0.000 24425.8 C6H11Or_Olef_23=C6H11Or_Olef_27 9.00E11 0.000 37953.2 O2+CPC*CCJC*C=C6H9O4r_Olef_10 2.90E7 1.590 1080.3 DUP NC3H7+C6H10_Olef_3=C3H8+C*CCJC*CC 1.92E12 0.000 10539.9 CH2OH+C6H10_Olef_1=CH3OH+C6H9r_Olef 2.15E13 0.000 22179.2 C*CCJC*CC+HO2=C6H10O2_Olef_8 3.35E10 0.600 -2105.6 DUP C*cy(CC*CCC)+H=C6H9r_R5_9 6.11E13 0.000 3704.5 C6H11Or_Olef_31=C6H10_Olef_3+OH 3.00E13 0.000 26799.1 O2+Ccy(C*CCC*C)=HO2+Ccy(CJC*CC*C) 2.00E13 0.000 32514.3 C6H11Or_Olef_23=C2H5+C4H6O_Olef 1.72E14 0.000 37379.6 C6H11r_Olef_4=C2H4+C4H71-3 1.51E13 0.000 20745.2 C6H11Or_Olef_1=C6H11Or_Olef_3 6.00E11 0.000 20721.3 C3H5Or_Olef_1+C6H10=SC3H5OH+C6H9-A 3.58E13 0.000 24425.8 C3H5-A+C6H10_Olef_6=C3H6+C*CCJC*CC 3.32E13 0.000 26098.8 C*CCJC*CC+HO2=C6H10O2_Olef_15 3.35E10 0.600 -2105.6 DUP C3H5Or_Olef+C6H10_Olef_6=IC3H5OH+C*CCJC*CC 3.32E13 0.000 26098.8 CH3+C6H10=CH4+C6H9-A 3.31E13 0.000 12165.1 OH+C*CC*CC=H2O+C*CC*CCJ 7.80E5 2.300 -1362.3 C*cy(CCC*CC)+H=C6H9r_R5_2 1.26E14 0.000 3250.4 C*CCJCCC=C6H11 4.80E12 0.000 52484.4 C4H71-3+C6H10=C4H8-2+C6H9-A 3.58E13 0.000 24425.8 CH3+C6H8O_Olef_15=CH4+C6H7Or_Olef_1 5.00E0 3.600 4328.3 C6H11Or_Olef_7=C3H5-S+IC3H5OH 2.51E14 0.000 36901.6 C6H11Or_Olef_33=C6H11Or_Olef_55 4.80E12 0.000 43498.0 C2H3+C6H10_Olef_1=C2H4+C*CCJC*CC 1.61E13 0.000 7361.2 C4H71-3+C6H10_Olef_1=C4H8-2+C6H9r_Olef 2.72E13 0.000 29946.7 C2H5+C6H10_Olef_3=C2H6+C*CCJC*CC 2.89E12 0.000 11209.1 C4H71-3+C*CC*CC=C4H8-2+C*CC*CCJ 8.29E12 0.000 26098.8 CH3+C6H10_Olef_6=CH4+C*CCJC*CC 1.54E13 0.000 13838.1 C4H71-1+C6H10_Olef_6=C4H8-1+C*CCJC*CC 1.49E13 0.000 9034.2 C3H5-S+C6H10=C3H6+C6H9-A 3.22E13 0.000 7361.2 NC3H7+C6H10_Olef_6=C3H8+C*CCJC*CC 1.65E12 0.000 14459.5 HO2+C*CCCCC*O=H2O2+C6H9Or_Olef_6 1.18E-4 4.900 3680.6 C6H10_Olef_3+H=C6H11r_Olef_4 6.46E13 0.000 5377.5 DUP C4H71-3+C*CC*CC=C4H8-1+C*CC*CCJ 1.07E13 0.000 27508.9 PC2H4OH+C6H10_Olef_1=C2H5OH+C*CCJC*CC 2.69E12 0.000 13455.7 C3H5-A+C6H10_Olef_3=C3H6+C*CCJC*CC 3.85E13 0.000 22179.2 C6H9-A+HO2=C6H10O2_Olef_10 3.35E10 0.600 -2105.6 DUP Ccy(C*CC*CC)+H=C6H9r_R5 8.20E13 0.000 5377.5 C6H9O2r_Olef_16=C*CC*CC*C+HO2 1.83E10 0.790 15099.6 HO2+C6H10_Olef_6=H2O2+C*CCJC*CC 1.54E-1 4.400 13546.5 O2+C6H9O2r_Olef_16=C6H9O4r_Olef_7 2.90E7 1.590 1080.3 DUP C2H3+C*CCC*C=C2H4+C*CC*CCJ 1.73E13 0.000 5114.6 O2+CPC*CCJC*C=C6H9O4r_Olef_10 2.90E7 1.590 1080.3 DUP CPC*CCJC*C=C*CC*CC*C+HO2 1.83E10 0.790 15099.6 C*cy(CC*CCC)+H=C6H9r_R5_7 8.20E13 0.000 5377.5 CH2OH+C6H10=CH3OH+C6H9-A 2.44E13 0.000 16658.3 CH3+C6H10_Olef_1=CH4+C*CCJC*CC 1.66E13 0.000 12165.1 H+C6H10O_Olef_11=H2+C6H9Or_Olef_5 7.15E5 2.400 1577.4 HO2+C*CCC*C=H2O2+C*CC*CCJ 5.12E-2 4.400 13546.5 C4H71-3+C6H10_Olef_6=C4H8-2+C*CCJC*CC 1.66E13 0.000 26098.8 C2H5+C6H10_Olef_1=C2H6+C*CCJC*CC 2.69E12 0.000 13455.7 PC2H4OH+C6H10_Olef_6=C2H5OH+C*CCJC*CC 2.49E12 0.000 15128.7 OH+C6H10O_Olef_4=H2O+C6H9Or_Olef 2.30E4 2.600 -2079.3 C6H11O3r_1=C*CCCC*O+CH2O2H 3.00E13 0.220 14098.6 OH+C6H10O_Olef_9=H2O+C6H9Or_Olef_3 6.13E4 2.700 -4588.8 PC2H4OH+C6H10_Olef_3=C2H5OH+C6H9-A 1.25E12 0.000 15128.7 C5H7Or_Olef=C3H5-A+CH2CO 3.52E13 0.000 30711.5 C6H10_Olef_6+H=C6H11r_Olef_1 1.22E14 0.000 3704.5 C2H3+C6H10_Olef_3=C2H4+C*CCJC*CC 1.73E13 0.000 5114.6 C6H10_Olef_1+H=C6H11r_Olef_7 7.85E13 0.000 5951.1 DUP C3H5-S+C6H10_Olef_1=C3H6+C*CCJC*CC 1.61E13 0.000 7361.2 Ccy(C*CCC*C)+H=C6H9r_R5_5 2.64E13 0.000 6166.2 OH+C6H10O_Olef_6=H2O+C6H9Or_Olef_2 6.13E4 2.700 -4588.8 CH3+C5H6O_Olef_1=CH4+C*CC*CCJ*O 5.00E0 3.600 4328.3 CH3+C6H10O_Olef_9=CH4+C6H9Or_Olef_3 5.00E0 3.600 4328.3 H+C6H10_Olef_3=H2+C*CCJC*CC 2.01E14 0.000 6190.1 C6H10_Olef_3+H=C6H11r_Olef_4 6.46E13 0.000 5377.5 DUP C4H71-3+C6H10_Olef_3=C4H8-1+C6H9-A 1.04E13 0.000 27508.9 C6H9Or_Olef_2=C4H71-3+CH2CO 1.06E14 0.000 30711.5 O2+CPC*CCJC*C=C6H9O4r_Olef_17 2.90E7 1.590 1080.3 DUP NC3H7+C*CCC*C=C3H8+C*CC*CCJ 1.92E12 0.000 10539.9 C*CC*CC*C+H=C*CCJC*CC 1.01E14 0.000 2748.5 C6H9Or_Olef_6=C4H71-4+CH2CO 3.52E13 0.000 30711.5 C4H71-3+C6H10_Olef_3=C4H8-2+C*CCJC*CC 1.92E13 0.000 22179.2 O2+C6H9-A=C6H9O2r_Olef_15 2.90E7 1.590 1080.3 DUP !C3H5-A+C*CC*CC=C3H6+C*CC*CCJ 1.66E13 0.000 26098.8 OH+C*CC*CCOH=H2O+C*CCJC*COH 2.30E4 2.600 -2079.3 Ccy(CC*CC*C)+H=C6H9r_R5_5 1.64E14 0.000 5377.5 DUP C2H5+C6H10_Olef_1=C2H6+C6H9r_Olef 4.96E12 0.000 18976.6 C*CCCCJCP=C*CCCcy(COC)+OH 2.28E8 1.290 9889.8 C6H11r_Olef_1=C*CC*CC+CH3 2.39E14 0.000 39458.9 C6H11Or_Olef_33=C4H71-4+C2H3OH 1.98E14 0.000 29731.6 C6H9O2r_Olef_16=C6H8O_Olef_2+OH 3.50E10 0.100 9330.6 C6H11Or_Olef_32=C4H6+PC2H4OH 1.72E14 0.000 37379.6 C*CCJC*CC+HO2=C6H10O2_Olef_8 3.35E10 0.600 -2105.6 DUP C*CCJC*CC+HO2=C6H10O2_Olef_15 3.35E10 0.600 -2105.6 DUP !O2+C6H10_Olef_1=HO2+C*CCJC*CC 2.00E13 0.000 21119.2 C6H9-A+HO2=C6H10O2_Olef_5 3.35E10 0.600 -2105.6 DUP NC3H7+C6H10_Olef_1=C3H8+C*CCJC*CC 1.78E12 0.000 12786.5 !C6H11=C3H5-A+C3H6 9.15E12 0.000 20554.0 C3H5-A+C3H6=C6H11 1.56E+03 2.53 11000 ! RDB changed to Kun C4H71-3+C6H10_Olef_1=C4H8-1+C*CCJC*CC 2.31E13 0.000 25835.9 C4H5-N+C*CCC*C=C4H6+C*CC*CCJ 1.73E13 0.000 5114.6 Ccy(C*CCC*C)+H=C6H9r_R5_1 6.81E13 0.000 3250.4 C2H5+C*CC*CC=C2H6+C*CC*CCJ 1.25E12 0.000 15128.7 C6H9-A+HO2=C6H10O2_Olef_5 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_34=C*CC*CC+CH2OH 3.72E14 0.000 35873.9 C6H10_Olef_1+H=C*CCJCCC 6.11E13 0.000 3704.5 H+C6H8O_Olef_9=H2+C6H7Or_Olef 7.15E5 2.400 1577.4 C3H5Or_Olef_1+C6H10_Olef_3=C3H5OH+C6H9-A 6.96E12 0.000 13838.1 HO2+C6H8O_Olef_15=H2O2+C6H7Or_Olef_1 1.18E-4 4.900 3680.6 O2+CPC*CCJC*C=C6H9O4r_Olef_13 2.90E7 1.590 1080.3 DUP PC2H4OH+C6H10_Olef_1=C2H5OH+C6H9r_Olef 5.03E12 0.000 18976.6 C*CCJCCC=C4H6+C2H5 1.72E14 0.000 37379.6 C3H5Or_Olef_1+C6H10_Olef_3=SC3H5OH+C6H9-A 8.14E12 0.000 26098.8 C*CCJC*CC+HO2=C6H10O2_Olef_15 3.35E10 0.600 -2105.6 DUP H+C*CCC*C=H2+C*CC*CCJ 2.01E14 0.000 6190.1 C2H3+C6H10_Olef_3=C2H4+C6H9-A 7.46E12 0.000 9034.2 !O2+C6H11Or_Olef_1=C6H11O3r_3 5.20E11 0.230 -1579.8 ! Disabled Waddington !DUP C4H71-4+C6H10_Olef_1=C4H8-1+C6H9r_Olef 5.01E12 0.000 18976.6 C4H71-4+C6H10=C4H8-1+C6H9-A 5.38E12 0.000 13455.7 C*CCJC*CC+HO2=C6H10O2_Olef_2 3.35E10 0.600 -2105.6 DUP C4H71-3+C*CCC*C=C4H8-2+C*CC*CCJ 1.92E13 0.000 22179.2 O2+C*CCJC*CC=C6H9O2r_Olef_6 2.90E7 1.590 1080.3 DUP Ccy(C*CCC*C)+H=C6H9r_R5_10 6.11E13 0.000 3704.5 C4H71-4+C6H10_Olef_3=C4H8-1+C6H9-A 1.25E12 0.000 15128.7 C4H71-4+C*CC*CC=C4H8-1+C*CC*CCJ 1.25E12 0.000 15128.7 CH3+cy(C*CCCCC)=CH4+cy(C*CCJCCC) 2.47E13 0.000 10946.2 C2H3+cy(C*CCC*CC)=C2H4+cy(C*CC*CCJC) 3.41E13 0.000 15367.7 HO2+cy(C*CCC*CC)=H2O2+cy(C*CC*CCJC) 1.02E-1 4.400 13546.5 CH3+cy(C*CCCCC)=CH4+cy(C*CCCJCC) 2.68E13 0.000 19741.4 C2H5+cy(C*CCCCC)=C2H6+cy(C*CCCJCC) 4.34E12 0.000 21032.0 H+cy(C*CCCCC)=H2+cy(C*CCJCCC) 2.60E14 0.000 7074.4 HO2+cy(C*CC*CCC)=H2O2+cy(C*CC*CCJC) 1.02E-1 4.400 13546.5 HO2+cy(C*CCCCC)=H2O2+cy(C*CCJCCC) 1.02E-1 4.400 13546.5 C2H5+cy(C*CCCCC)=C2H6+cy(C*CCJCCC) 4.00E12 0.000 12236.8 cy(C*CCCCC)+H=cy(CJCCCCC) 1.35E14 0.000 4803.9 OH+cy(C*CC*CCC)=H2O+cy(C*CC*CCJC) 0.52E6 2.300 -1362.3 ! /2 RDB C3H5-A+cy(C*CCCCC)=C3H6+cy(C*CCCJCC) 4.90E13 0.000 32002.1 H+cy(C*CCCCC)=H2+cy(C*CCCJCC) 3.98E14 0.000 9846.8 C2H3+cy(C*CCCCC)=C2H4+cy(C*CCCJCC) 2.60E13 0.000 14937.5 C2H5+cy(C*CC*CCC)=C2H6+cy(C*CC*CCJC) 5.69E12 0.000 21462.2 C2H5+cy(C*CCC*CC)=C2H6+cy(C*CC*CCJC) 5.69E12 0.000 21462.2 OH+cy(C*CCC*CC)=H2O+cy(C*CC*CCJC) 0.52E6 2.300 -1362.3 ! /2 RDB C3H5-A+cy(C*CCCCC)=C3H6+cy(C*CCJCCC) 5.33E13 0.000 23206.9 OH+cy(C*CCCCC)=H2O+cy(C*CCJCCC) 1.04E6 2.300 -1362.3 C2H3+cy(C*CC*CCC)=C2H4+cy(C*CC*CCJC) 3.41E13 0.000 15367.7 C2H3+cy(C*CCCCC)=C2H4+cy(C*CCJCCC) 2.40E13 0.000 6142.3 C2H3+Ccy(C*CCC*C)=C2H4+Ccy(CJC*CC*C) 1.70E13 0.000 15367.7 OH+Ccy(C*CCC*C)=H2O+C*cy(CCJCC*C) 7.80E5 2.300 -1362.3 C2H3+C*cy(CC*CCC)=C2H4+C*cy(CCJCC*C) 1.70E13 0.000 15367.7 !H+Ccy(C*CCC*C)=H2+Ccy(CJC*CC*C) 2.01E14 0.000 6190.1 OH+C*cy(CC*CCC)=H2O+C*cy(CCJCC*C) 5.20E5 2.300 -1362.3 !H+Ccy(C*CC*CC)=H2+Ccy(CJC*CC*C) 2.01E14 0.000 6190.1 HO2+Ccy(C*CCC*C)=H2O2+Ccy(CJC*CC*C) 5.12E-2 4.400 13546.5 H+C*cy(CC*CCC)=H2+C*cy(CCJCC*C) 1.30E14 0.000 7074.4 !CH3+Ccy(C*CC*CC)=CH4+C*cy(CCJC*CC) 7.68E12 0.000 13838.1 C2H3+Ccy(CC*CC*C)=C2H4+Ccy(CJC*CC*C) 8.52E12 0.000 15367.7 HO2+Ccy(CC*CC*C)=H2O2+Ccy(CJC*CC*C) 2.56E-2 4.400 13546.5 C3H5-A+Ccy(C*CC*CC)=C3H6+C*cy(CCJC*CC) 1.66E13 0.000 26098.8 !CH3+Ccy(C*CCC*C)=CH4+C*cy(CCJCC*C) 7.68E12 0.000 13838.1 C2H5+Ccy(CC*CC*C)=C2H6+CJcy(CC*CC*C) 4.99E12 0.000 18976.6 C2H5+Ccy(CC*CC*C)=C2H6+Ccy(CJC*CC*C) 1.42E12 0.000 21462.2 OH+Ccy(C*CCC*C)=H2O+Ccy(CJC*CC*C) 5.20E5 2.300 -1362.3 !H+Ccy(C*CCC*C)=H2+C*cy(CCJCC*C) 7.28E13 0.000 9177.6 CH3+C*cy(CCC*CC)=CH4+C*cy(CCJC*CC) 3.51E13 0.000 20171.6 H+C*cy(CC*CCC)=H2+C*cy(CCJC*CC) 1.30E14 0.000 7074.4 OH+Ccy(C*CC*CC)=H2O+Ccy(CJC*CC*C) 5.20E5 2.300 -1362.3 !CH3+Ccy(CC*CC*C)=CH4+Ccy(CJC*CC*C) 8.78E12 0.000 20171.6 OH+Ccy(CC*CC*C)=H2O+Ccy(CJC*CC*C) 2.60E5 2.300 -1362.3 !CH3+Ccy(C*CCC*C)=CH4+Ccy(CJC*CC*C) 1.76E13 0.000 20171.6 !CH3+Ccy(C*CC*CC)=CH4+Ccy(CJC*CC*C) 1.76E13 0.000 20171.6 C3H5-A+C*cy(CC*CCC)=C3H6+C*cy(CCJC*CC) 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*CCC*C)=C3H6+C*cy(CCJCC*C) 1.66E13 0.000 26098.8 C2H3+Ccy(C*CC*CC)=C2H4+C*cy(CCJC*CC) 7.46E12 0.000 9034.2 HO2+C*cy(CCC*CC)=H2O2+C*cy(CCJC*CC) 1.02E-1 4.400 13546.5 C3H5-A+Ccy(CC*CC*C)=C3H6+Ccy(CJC*CC*C) 1.89E13 0.000 32432.3 C2H5+Ccy(C*CC*CC)=C2H6+C*cy(CCJC*CC) 1.25E12 0.000 15128.7 C2H3+Ccy(CC*CC*C)=C2H4+CJcy(CC*CC*C) 3.01E13 0.000 12882.1 C2H3+C*cy(CCC*CC)=C2H4+C*cy(CCJC*CC) 3.41E13 0.000 15367.7 C3H5-A+Ccy(CC*CC*C)=C3H6+CJcy(CC*CC*C) 5.54E13 0.000 29946.7 OH+C*cy(CC*CCC)=H2O+C*cy(CCJC*CC) 5.20E5 2.300 -1362.3 !H+Ccy(CC*CC*C)=H2+CJcy(CC*CC*C) 3.36E14 0.000 12595.3 !H+Ccy(CC*CC*C)=H2+Ccy(CJC*CC*C) 5.38E13 0.000 5401.4 HO2+C*cy(CC*CCC)=H2O2+C*cy(CCJC*CC) 5.12E-2 4.400 13546.5 C2H5+C*cy(CCC*CC)=C2H6+C*cy(CCJC*CC) 5.69E12 0.000 21462.2 HO2+C*cy(CC*CCC)=H2O2+C*cy(CCJCC*C) 5.12E-2 4.400 13546.5 C3H5-A+Ccy(C*CCC*C)=C3H6+Ccy(CJC*CC*C) 3.79E13 0.000 32432.3 C2H3+Ccy(C*CCC*C)=C2H4+C*cy(CCJCC*C) 7.46E12 0.000 9034.2 OH+Ccy(C*CC*CC)=H2O+C*cy(CCJC*CC) 7.80E5 2.300 -1362.3 C2H5+Ccy(C*CCC*C)=C2H6+C*cy(CCJCC*C) 1.25E12 0.000 15128.7 C2H5+Ccy(C*CC*CC)=C2H6+Ccy(CJC*CC*C) 2.85E12 0.000 21462.2 C2H5+C*cy(CC*CCC)=C2H6+C*cy(CCJC*CC) 2.85E12 0.000 21462.2 C3H5-A+C*cy(CC*CCC)=C3H6+C*cy(CCJCC*C) 3.79E13 0.000 32432.3 C2H3+Ccy(C*CC*CC)=C2H4+Ccy(CJC*CC*C) 1.70E13 0.000 15367.7 C3H5-A+C*cy(CCC*CC)=C3H6+C*cy(CCJC*CC) 7.58E13 0.000 32432.3 H+C*cy(CCC*CC)=H2+C*cy(CCJC*CC) 4.03E14 0.000 6190.1 CH3+C*cy(CC*CCC)=CH4+C*cy(CCJCC*C) 1.76E13 0.000 20171.6 HO2+Ccy(C*CC*CC)=H2O2+Ccy(CJC*CC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC*CC)=H2O2+C*cy(CCJC*CC) 7.68E-2 4.400 13546.5 C2H3+C*cy(CC*CCC)=C2H4+C*cy(CCJC*CC) 1.70E13 0.000 15367.7 CH3+C*cy(CC*CCC)=CH4+C*cy(CCJC*CC) 1.76E13 0.000 20171.6 !H+Ccy(C*CC*CC)=H2+C*cy(CCJC*CC) 7.28E13 0.000 9177.6 OH+C*cy(CCC*CC)=H2O+C*cy(CCJC*CC) 1.04E6 2.300 -1362.3 C3H5-A+Ccy(C*CC*CC)=C3H6+Ccy(CJC*CC*C) 3.79E13 0.000 32432.3 HO2+Ccy(C*CCC*C)=H2O2+C*cy(CCJCC*C) 7.68E-2 4.400 13546.5 C2H5+Ccy(C*CCC*C)=C2H6+Ccy(CJC*CC*C) 2.85E12 0.000 21462.2 !CH3+Ccy(CC*CC*C)=CH4+CJcy(CC*CC*C) 3.10E13 0.000 17686.0 C2H5+C*cy(CC*CCC)=C2H6+C*cy(CCJCC*C) 2.85E12 0.000 21462.2 C5H5+C6H10=C5H6+C6H9-A 7.04E14 0.000 33555.6 C5H5+C4H6=C5H6+C4H5-N 3.98E14 0.000 41562.1 C5H5+C4H6=C5H6+C4H5-I 4.51E14 0.000 39315.5 CJcy(CCCCC)=Ccy(CCJCCC) 4.80E12 0.000 38240.0 C6H10+C3H5-A=C*CCCC(CJ)CC*C 1.10E12 0.000 18355.2 DUP C6H10+C3H5-A=C*CCCC(CJ)CC*C 1.10E12 0.000 18355.2 DUP C*CCCC(CJ)CC*C=C4H71-4+C*CCC*C 5.52E13 0.000 28536.6 C6H10+C3H5-A=C*CCCCJCCC*C 2.23E12 0.000 16514.9 C*CCCCJCC=C3H5-A+C4H8-1 9.15E12 0.000 20554.0 C*CCCC(C)CJ=C4H71-4+C3H6 5.52E13 0.000 28536.6 C6H10+CH3=C*CCCCJCC 1.10E12 0.000 9966.3 ! RDB x3 C6H10+CH3=C*CCCC(C)CJ 5.40E12 0.000 11806.6 ! RDB x3 DUP C6H10+CH3=C*CCCC(C)CJ 5.40E12 0.000 11806.6 ! RDB x3 DUP !C*CCCC(C)CJ=C4H71-4+C3H6 5.52E13 0.000 28536.6 !C*CCCC(C)CJ=C6H10+CH3 7.68E13 0.000 30615.9 !C*CCCCJCC=C3H5-A+C4H8-1 9.15E12 0.000 20554.0 !C*CCCCJCC=C6H10+CH3 4.27E13 0.000 30520.3 C*CC*CC+H=CC*CCCJ 7.85E13 0.000 5951.1 DUP C*CC*CC+H=CC*CCJC 5.03E13 0.000 2748.5 C*CC*CC+H=CC*CCCJ 7.85E13 0.000 5951.1 DUP C3H6+C2H3=C*CCCJC 1.37E12 0.000 6309.6 C*CCCC(CJ)CC*C=C*CCJCC(C)CC*C 6.00E11 0.000 19765.3 C*CCJCC(C)CC*C=C4H6+C*CCCJC 2.14E14 0.000 35085.2 H+C*CCCC=H2+C*CCCJC 1.99E14 0.000 9846.8 H+CC*CCC=H2+CC*CCJC 1.59E14 0.000 7361.2 CH3+C*CCCC=CH4+C*CCCJC 2.22E13 0.000 15391.6 H+CC*CCC=H2+C*CCJCC 7.28E13 0.000 9177.6 H+cy(C*CCCC)=H2+C5H7 2.60E14 0.000 7074.4 CH3+C*CCCC=CH4+C*CCCCJ 2.36E13 0.000 17255.8 H+cy(C*CCCC)=H2+cy(C*CCCJC) 1.99E14 0.000 9846.8 HO2+CC*CCC=H2O2+C*CCJCC 7.68E-2 4.400 13546.5 H+C*CCCC=H2+C*CCJCC 1.30E14 0.000 7074.4 OH+CC*CCC=H2O+C*CCJCC 7.80E5 2.300 -1362.3 CH3+CC*CCC=CH4+CC*CCCJ 3.10E13 0.000 17686.0 HO2+cy(C*CCCC)=H2O2+C5H7 1.02E-1 4.400 13546.5 OH+C*CCCC=H2O+C*CCJCC 5.20E5 2.300 -1362.3 H+CC*CCC=H2+CC*CCCJ 2.87E14 0.000 12499.7 CH3+CC*CCC=CH4+C*CCJCC 7.68E12 0.000 13838.1 HO2+CC*CCC=H2O2+CC*CCJC 5.12E-2 4.400 13546.5 CH3+CC*CCC=CH4+CC*CCJC 1.66E13 0.000 12165.1 OH+CC*CCC=H2O+CC*CCJC 5.20E5 2.300 -1362.3 OH+cy(C*CCCC)=H2O+C5H7 1.04E6 2.300 -1362.3 H+C*CCCC=H2+C*CCCCJ 2.87E14 0.000 12499.7 CH3+C*CCCC=CH4+C*CCJCC 1.26E13 0.000 11734.9 HO2+C*CCCC=H2O2+C*CCJCC 5.12E-2 4.400 13546.5 CH3+cy(C*CCCC)=CH4+cy(C*CCCJC) 1.76E13 0.000 20171.6 C*CCCC(CJ)CC=C4H71-4+C4H8-1 5.52E13 0.000 28536.6 C*CC(CJ)CCC*C=C4H71-4+C4H6 3.06E13 0.000 25238.4 C*CCCC(CJ)CC=C*CCJCC(C)CC 6.00E11 0.000 19765.3 C*CCCCJCCC=C3H5-A+C*CCCC 9.15E12 0.000 20554.0 C*CC(CJ)CCC*C=C*CC(C)CCJC*C 6.00E11 0.000 20721.3 C*CC(C)CCJC*C=C4H6+C4H71-3 4.19E13 0.000 28058.6 C6H10+C2H3=C*CCCJCCC*C 2.74E12 0.000 6309.6 C6H10+C2H5=C*CCCC(CJ)CC 1.88E11 0.000 11304.7 DUP C*CCJCC(C)CC=C4H6+SC4H9 2.14E14 0.000 35085.2 C6H10+C2H5=C*CCCCJCCC 3.83E11 0.000 9464.4 C*CCCC(C)CJ=C*CCJCC(C)C 6.00E11 0.000 19765.3 C6H10+C2H3=C*CC(CJ)CCC*C 1.35E12 0.000 8149.9 DUP C6H10+C2H5=C*CCCC(CJ)CC 1.88E11 0.000 11304.7 DUP C6H10+C2H3=C*CC(CJ)CCC*C 1.35E12 0.000 8149.9 DUP C*CCJCC(C)C=C4H6+IC3H7 2.14E14 0.000 35085.2 C*CCCJCCC*C=C*CCC*C+C3H5-A 9.15E12 0.000 20554.0 C3H5-A+C6H10=C3H6+CJ*CCCC*C 3.78E13 0.000 32432.3 C3H5-S+C6H10=C3H6+C*CJCCC*C 2.56E13 0.000 13168.9 C3H5-T+C6H10=C3H6+C*CJCCC*C 1.88E13 0.000 14172.7 CJ*CCCC*C=C*CJCCC*C 1.85E10 0.000 13862.0 C2H5+C6H10=C2H6+CJ*CCCC*C 3.31E12 0.000 21462.2 CJ*CCCC*C=C2H2+C4H71-4 5.18E14 0.000 34105.3 C3H3+C6H10=C3H4-A+C*CJCCC*C 1.18E13 0.000 26552.9 C*CJCCC*C=C3H5-A+C3H4-A 9.00E+10 1.02 28400 ! -3kcal RDB original Genesys 6.55E13 0.000 23541.5 C2H3+C6H10=C2H4+C*CJCCC*C 2.56E13 0.000 13168.9 C3H5-T+C6H10=C3H6+CJ*CCCC*C 1.62E13 0.000 16371.5 H+C6H10=H2+C*CJCCC*C 2.93E14 0.000 14053.2 C2H3+C6H10=C2H4+CJ*CCCC*C 2.28E13 0.000 15367.7 C3H5-A+C6H10=C3H6+C*CJCCC*C 4.21E13 0.000 30233.5 CH3+C6H10=CH4+CJ*CCCC*C 2.18E13 0.000 20171.6 C3H3+C6H10=C3H4-A+CJ*CCCC*C 1.00E13 0.000 28751.7 H+C6H10=H2+CJ*CCCC*C 3.61E14 0.000 17231.9 C3H3+C6H10=C3H4-P+CJ*CCCC*C 1.01E13 0.000 28751.7 C3H5-S+C6H10=C3H6+CJ*CCCC*C 2.30E13 0.000 15367.7 CJ*CCCC*C=C6H9-A 3.00E11 0.000 15057.0 DUP C2H5+C6H10=C2H6+C*CJCCC*C 3.87E12 0.000 19263.4 CJ*CCCC*C=C6H9-A 2.40E12 0.000 31452.4 DUP C3H3+C6H10=C3H4-P+C*CJCCC*C 1.19E13 0.000 26552.9 CH3+C6H10=CH4+C*CJCCC*C 2.54E13 0.000 17972.8 C*CJCCC*C=C6H9-A 2.40E12 0.000 31787.0 C2H4O3=>OH+C(*O)COJ 1.59E20 -1.500 42857.5 C(*O)COJ=CH2O+HCO 3.00E13 0.220 14098.6 C2H3+C*Ccy(CCC*CC)=C2H4+C7H9r_R5_17 8.52E12 0.000 15367.7 C2H3+C*Ccy(CCC*CC)=C2H4+C7H9r_R5_18 3.41E13 0.000 15367.7 C2H3+Ccy(C*CC*C(C)C)=C2H4+C7H9r_Olef_4 1.70E13 0.000 15367.7 C2H3+Ccy(C*CC*C(C)C)=C2H4+C7H9r_R5_22 1.49E13 0.000 9034.2 C2H3+Ccy(C*CCC*C(C))=C2H4+C7H9r_Olef_12 1.70E13 0.000 15367.7 C2H3+Ccy(C*CCC*C(C))=C2H4+C7H9r_R5_8 1.49E13 0.000 9034.2 C2H3+CCcyCC*CC*C=C2H4+CJCcyCC*CC*C 2.29E13 0.000 12451.9 C2H3+CCcyCC*CC*C=C2H4+CCJcyCC*CC*C 2.15E13 0.000 10587.7 C2H3+CCcyCC*CC*C=C2H4+CCcyCJC*CC*C 6.49E12 0.000 14937.5 C2H3+Ccy(C*CC(C)*CC)=C2H4+C7H9r_Olef_4 1.70E13 0.000 15367.7 C2H3+Ccy(C*CC(C)*CC)=C2H4+C7H9r_Olef_5 7.46E12 0.000 9034.2 C2H3+Ccy(C*CC(C)*CC)=C2H4+C7H9r_Olef_6 7.46E12 0.000 9034.2 C2H3+Ccy(CC*C(C)C*C)=C2H4+C7H9r_Olef_2 7.46E12 0.000 9034.2 C2H3+Ccy(CC*C(C)C*C)=C2H4+C7H9r_Olef_3 3.01E13 0.000 12882.1 C2H3+Ccy(CC*C(C)C*C)=C2H4+C7H9r_Olef_4 8.52E12 0.000 15367.7 C2H3+CCcyC*CC*CC=C2H4+CJCcyC*CC*CC 3.01E13 0.000 12882.1 C2H3+CCcyC*CC*CC=C2H4+CCcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+CCcyC*CC*CC=C2H4+CC*cy(CCJC*CC) 1.61E13 0.000 7361.2 C2H3+CCcyC*CCC*C=C2H4+CJCcyC*CCC*C 3.01E13 0.000 12882.1 C2H3+CCcyC*CCC*C=C2H4+CC*cy(CCJCC*C) 1.61E13 0.000 7361.2 C2H3+CCcyC*CCC*C=C2H4+CCcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+Ccy(C*C(C)C*CC)=C2H4+C7H9r_Olef_12 1.70E13 0.000 15367.7 C2H3+Ccy(C*C(C)C*CC)=C2H4+C7H9r_R5_15 7.46E12 0.000 9034.2 C2H3+Ccy(C*C(C)C*CC)=C2H4+C7H9r_R5_2 7.46E12 0.000 9034.2 C2H3+Ccy(CC(C)*CC*C)=C2H4+C7H9r_Olef_16 3.01E13 0.000 12882.1 C2H3+Ccy(CC(C)*CC*C)=C2H4+C7H9r_Olef_12 8.52E12 0.000 15367.7 C2H3+Ccy(CC(C)*CC*C)=C2H4+C7H9r_R5_1 7.46E12 0.000 9034.2 C2H3+Ccy(CC*CC*CC)=C2H4+CJcy(CC*CC*CC) 3.01E13 0.000 12882.1 C2H3+C7H10_R5_10=C2H4+CC*cy(CCJC*CC) 1.70E13 0.000 15367.7 C2H3+C7H10_R5_10=C2H4+C7H9r_R5_17 7.46E12 0.000 9034.2 C2H3+C7H10_R5_11=C2H4+C7H9r_R5_18 1.30E13 0.000 14937.5 C2H3+C7H10_R5_11=C2H4+C7H9r_R5_21 1.70E13 0.000 15367.7 C2H3+C7H10_R5_11=C2H4+C7H9r_R5_5 6.49E12 0.000 14937.5 C2H3+C7H10_R5_13=C2H4+C7H9r_Olef_6 1.70E13 0.000 15367.7 C2H3+C7H10_R5_13=C2H4+C7H9r_R5_10 7.46E12 0.000 9034.2 C2H3+C7H10_R5_13=C2H4+C7H9r_R5_22 1.70E13 0.000 15367.7 C2H3+C7H10_R5_15=C2H4+C7H9r_R5_22 8.52E12 0.000 15367.7 C2H3+C7H10_R5_15=C2H4+C7H9r_R5_25 3.01E13 0.000 12882.1 C2H3+C7H10_R5_15=C2H4+C7H9r_Olef_2 1.70E13 0.000 15367.7 C2H3+C7H10_R5_1=C2H4+C7H9r_R5_3 2.78E12 0.000 9440.5 C2H3+C7H10_R5_1=C2H4+C7H9r_R5_4 4.24E12 0.000 9010.3 C2H3+C7H10_R5_2=C2H4+C7H9r_R5_5 1.30E13 0.000 14937.5 C2H3+C7H10_R5_2=C2H4+C*Ccy(C*CCCJC) 1.70E13 0.000 15367.7 C2H3+C7H10_R5_2=C2H4+C7H9r_R5_7 1.30E13 0.000 14937.5 C2H3+C7H10_R5_3=C2H4+C7H9r_R5_2 1.70E13 0.000 15367.7 C2H3+C7H10_R5_3=C2H4+C7H9r_R5_4 7.46E12 0.000 9034.2 C2H3+C7H10_R5_3=C2H4+C7H9r_R5_8 1.70E13 0.000 15367.7 C2H3+C7H10_R5_4=C2H4+C7H9r_Olef_5 1.70E13 0.000 15367.7 C2H3+C7H10_R5_4=C2H4+C7H9r_Olef_6 1.70E13 0.000 15367.7 C2H3+C7H10_R5_4=C2H4+C7H9r_R5_9 7.46E12 0.000 9034.2 C2H3+C7H10_R5_5=C2H4+C7H9r_R5_10 5.56E12 0.000 9440.5 C2H3+C7H10_R5_5=C2H4+C7H9r_R5_9 2.78E12 0.000 9440.5 C2H3+C7H10_R5_6=C2H4+CC*cy(CCJCC*C) 1.70E13 0.000 15367.7 C2H3+C7H10_R5_6=C2H4+CC*cy(CCJC*CC) 1.70E13 0.000 15367.7 C2H3+C7H10_R5_6=C2H4+C7H9r_R5_5 7.46E12 0.000 9034.2 C2H3+C7H10_R5_8=C2H4+C7H9r_R5_12 3.01E13 0.000 12882.1 C2H3+C7H10_R5_8=C2H4+C7H9r_R5_1 1.70E13 0.000 15367.7 C2H3+C7H10_R5_8=C2H4+C7H9r_R5_2 8.52E12 0.000 15367.7 C2H3+C7H10_R5_9=C2H4+C7H9r_R5_1 1.70E13 0.000 15367.7 C2H3+C7H10_R5_9=C2H4+C7H9r_R5_15 8.52E12 0.000 15367.7 C2H3+C7H10_R5_9=C2H4+C7H9r_R5_16 3.01E13 0.000 12882.1 C2H3+C*CCCC*CC=C2H4+C*CCC*CCJC 1.61E13 0.000 7361.2 C2H3+C*CCCC*CC=C2H4+C*CCCCJC*C 7.46E12 0.000 9034.2 C2H3+C*CCCC*CC=C2H4+C*CCJCC*CC 1.61E13 0.000 7361.2 C2H3+C*CC(C)CC*C=C2H4+C7H11r_Olef 5.34E12 0.000 5903.3 C2H3+C*CC(C)CC*C=C2H4+C7H11r_Olef_23 3.01E13 0.000 12882.1 C2H3+C*CC(C)CC*C=C2H4+C7H11r_Olef_2 1.61E13 0.000 7361.2 C2H5+C*Ccy(CCC*CC)=C2H6+C7H9r_R5_17 1.42E12 0.000 21462.2 C2H5+C*Ccy(CCC*CC)=C2H6+C7H9r_R5_18 5.69E12 0.000 21462.2 C2H5+Ccy(C*CC*C(C)C)=C2H6+C7H9r_Olef_4 2.85E12 0.000 21462.2 C2H5+Ccy(C*CC*C(C)C)=C2H6+C7H9r_R5_22 2.49E12 0.000 15128.7 C2H5+Ccy(C*CCC*C(C))=C2H6+C7H9r_Olef_12 2.85E12 0.000 21462.2 C2H5+Ccy(C*CCC*C(C))=C2H6+C7H9r_R5_8 2.49E12 0.000 15128.7 C2H5+CCcyCC*CC*C=C2H6+CJCcyCC*CC*C 3.79E12 0.000 18546.4 C2H5+CCcyCC*CC*C=C2H6+CCJcyCC*CC*C 3.59E12 0.000 16682.2 C2H5+CCcyCC*CC*C=C2H6+CCcyCJC*CC*C 1.08E12 0.000 21032.0 C2H5+Ccy(C*CC(C)*CC)=C2H6+C7H9r_Olef_4 2.85E12 0.000 21462.2 C2H5+Ccy(C*CC(C)*CC)=C2H6+C7H9r_Olef_5 1.25E12 0.000 15128.7 C2H5+Ccy(C*CC(C)*CC)=C2H6+C7H9r_Olef_6 1.25E12 0.000 15128.7 C2H5+Ccy(CC*C(C)C*C)=C2H6+C7H9r_Olef_2 1.25E12 0.000 15128.7 C2H5+Ccy(CC*C(C)C*C)=C2H6+C7H9r_Olef_3 4.98E12 0.000 18976.6 C2H5+Ccy(CC*C(C)C*C)=C2H6+C7H9r_Olef_4 1.42E12 0.000 21462.2 C2H5+CCcyC*CC*CC=C2H6+CJCcyC*CC*CC 4.98E12 0.000 18976.6 C2H5+CCcyC*CC*CC=C2H6+CCcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+CCcyC*CC*CC=C2H6+CC*cy(CCJC*CC) 2.69E12 0.000 13455.7 C2H5+CCcyC*CCC*C=C2H6+CJCcyC*CCC*C 4.98E12 0.000 18976.6 C2H5+CCcyC*CCC*C=C2H6+CC*cy(CCJCC*C) 2.69E12 0.000 13455.7 C2H5+CCcyC*CCC*C=C2H6+CCcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+Ccy(C*C(C)C*CC)=C2H6+C7H9r_Olef_12 2.85E12 0.000 21462.2 C2H5+Ccy(C*C(C)C*CC)=C2H6+C7H9r_R5_15 1.25E12 0.000 15128.7 C2H5+Ccy(C*C(C)C*CC)=C2H6+C7H9r_R5_2 1.25E12 0.000 15128.7 C2H5+Ccy(CC(C)*CC*C)=C2H6+C7H9r_Olef_16 4.98E12 0.000 18976.6 C2H5+Ccy(CC(C)*CC*C)=C2H6+C7H9r_Olef_12 1.42E12 0.000 21462.2 C2H5+Ccy(CC(C)*CC*C)=C2H6+C7H9r_R5_1 1.25E12 0.000 15128.7 C2H5+Ccy(CC*CC*CC)=C2H6+CJcy(CC*CC*CC) 4.97E12 0.000 18976.6 C2H5+C7H10_R5_8=C2H6+C7H9r_R5_12 4.98E12 0.000 18976.6 C2H5+C7H10_R5_8=C2H6+C7H9r_R5_1 2.85E12 0.000 21462.2 C2H5+C7H10_R5_8=C2H6+C7H9r_R5_2 1.42E12 0.000 21462.2 C2H5+C7H10_R5_10=C2H6+CC*cy(CCJC*CC) 2.85E12 0.000 21462.2 C2H5+C7H10_R5_10=C2H6+C7H9r_R5_17 1.25E12 0.000 15128.7 C2H5+C7H10_R5_11=C2H6+C7H9r_R5_18 2.17E12 0.000 21032.0 C2H5+C7H10_R5_11=C2H6+C7H9r_R5_21 2.85E12 0.000 21462.2 C2H5+C7H10_R5_11=C2H6+C7H9r_R5_5 1.08E12 0.000 21032.0 C2H5+C7H10_R5_13=C2H6+C7H9r_Olef_6 2.85E12 0.000 21462.2 C2H5+C7H10_R5_13=C2H6+C7H9r_R5_10 1.25E12 0.000 15128.7 C2H5+C7H10_R5_13=C2H6+C7H9r_R5_22 2.85E12 0.000 21462.2 C2H5+C7H10_R5_15=C2H6+C7H9r_R5_22 1.42E12 0.000 21462.2 C2H5+C7H10_R5_15=C2H6+C7H9r_R5_25 4.97E12 0.000 18976.6 C2H5+C7H10_R5_15=C2H6+C7H9r_Olef_2 2.85E12 0.000 21462.2 C2H5+C7H10_R5_1=C2H6+C7H9r_R5_3 4.65E11 0.000 15535.0 C2H5+C7H10_R5_1=C2H6+C7H9r_R5_4 7.09E11 0.000 15104.8 C2H5+C7H10_R5_2=C2H6+C7H9r_R5_5 2.17E12 0.000 21032.0 C2H5+C7H10_R5_2=C2H6+C*Ccy(C*CCCJC) 2.85E12 0.000 21462.2 C2H5+C7H10_R5_2=C2H6+C7H9r_R5_7 2.17E12 0.000 21032.0 C2H5+C7H10_R5_3=C2H6+C7H9r_R5_2 2.85E12 0.000 21462.2 C2H5+C7H10_R5_3=C2H6+C7H9r_R5_4 1.25E12 0.000 15128.7 C2H5+C7H10_R5_3=C2H6+C7H9r_R5_8 2.85E12 0.000 21462.2 C2H5+C7H10_R5_4=C2H6+C7H9r_Olef_5 2.85E12 0.000 21462.2 C2H5+C7H10_R5_4=C2H6+C7H9r_Olef_6 2.85E12 0.000 21462.2 C2H5+C7H10_R5_4=C2H6+C7H9r_R5_9 1.25E12 0.000 15128.7 C2H5+C7H10_R5_5=C2H6+C7H9r_R5_10 9.30E11 0.000 15535.0 C2H5+C7H10_R5_5=C2H6+C7H9r_R5_9 4.65E11 0.000 15535.0 C2H5+C7H10_R5_6=C2H6+CC*cy(CCJCC*C) 2.85E12 0.000 21462.2 C2H5+C7H10_R5_6=C2H6+CC*cy(CCJC*CC) 2.85E12 0.000 21462.2 C2H5+C7H10_R5_6=C2H6+C7H9r_R5_5 1.25E12 0.000 15128.7 C2H5+C7H10_R5_9=C2H6+C7H9r_R5_1 2.85E12 0.000 21462.2 C2H5+C7H10_R5_9=C2H6+C7H9r_R5_16 4.97E12 0.000 18976.6 C2H5+C7H10_R5_9=C2H6+C7H9r_R5_15 1.42E12 0.000 21462.2 C2H5+C*CCCC*CC=C2H6+C*CCC*CCJC 2.69E12 0.000 13455.7 C2H5+C*CCCC*CC=C2H6+C*CCCCJC*C 1.25E12 0.000 15128.7 C2H5+C*CCCC*CC=C2H6+C*CCJCC*CC 2.69E12 0.000 13455.7 C2H5+C*CC(C)CC*C=C2H6+C7H11r_Olef 8.92E11 0.000 11997.8 C2H5+C*CC(C)CC*C=C2H6+C7H11r_Olef_23 4.97E12 0.000 18976.6 C2H5+C*CC(C)CC*C=C2H6+C7H11r_Olef_2 2.69E12 0.000 13455.7 C3H5-A+C*Ccy(CCC*CC)=C3H6+C7H9r_R5_17 1.89E13 0.000 32432.3 C3H5-A+C*Ccy(CCC*CC)=C3H6+C7H9r_R5_18 7.58E13 0.000 32432.3 C3H5-A+Ccy(C*CC*C(C)C)=C3H6+C7H9r_Olef_4 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*CC*C(C)C)=C3H6+C7H9r_R5_22 3.32E13 0.000 26098.8 C3H5-A+Ccy(C*CCC*C(C))=C3H6+C7H9r_Olef_12 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*CCC*C(C))=C3H6+C7H9r_R5_8 3.32E13 0.000 26098.8 C3H5-A+Ccy(CC(C)*CC*C)=C3H6+C7H9r_Olef_12 1.89E13 0.000 32432.3 C3H5-A+Ccy(CC(C)*CC*C)=C3H6+C7H9r_Olef_16 5.53E13 0.000 29946.7 C3H5-A+Ccy(CC(C)*CC*C)=C3H6+C7H9r_R5_1 1.66E13 0.000 26098.8 C3H5-A+CCcyCC*CC*C=C3H6+CJCcyCC*CC*C 4.20E13 0.000 29516.5 C3H5-A+CCcyCC*CC*C=C3H6+CCJcyCC*CC*C 4.17E13 0.000 27652.3 !C3H5-A+CCcyCC*CC*C=C3H6+CCcyCJC*CC*C 1.44E13 0.000 32002.1 C3H5-A+Ccy(C*CC(C)*CC)=C3H6+C7H9r_Olef_4 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*CC(C)*CC)=C3H6+C7H9r_Olef_5 1.66E13 0.000 26098.8 C3H5-A+Ccy(C*CC(C)*CC)=C3H6+C7H9r_Olef_6 1.66E13 0.000 26098.8 C3H5-A+Ccy(CC*C(C)C*C)=C3H6+C7H9r_Olef_2 1.66E13 0.000 26098.8 C3H5-A+Ccy(CC*C(C)C*C)=C3H6+C7H9r_Olef_3 5.53E13 0.000 29946.7 C3H5-A+Ccy(CC*C(C)C*C)=C3H6+C7H9r_Olef_4 1.89E13 0.000 32432.3 C3H5-A+CCcyC*CC*CC=C3H6+CJCcyC*CC*CC 5.53E13 0.000 29946.7 !C3H5-A+CCcyC*CC*CC=C3H6+CCcyCJC*CC*C 3.79E13 0.000 32432.3 C3H5-A+CCcyC*CC*CC=C3H6+CC*cy(CCJC*CC) 3.58E13 0.000 24425.8 C3H5-A+CCcyC*CCC*C=C3H6+CJCcyC*CCC*C 5.53E13 0.000 29946.7 C3H5-A+CCcyC*CCC*C=C3H6+CC*cy(CCJCC*C) 3.58E13 0.000 24425.8 !C3H5-A+CCcyC*CCC*C=C3H6+CCcyCJC*CC*C 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*C(C)C*CC)=C3H6+C7H9r_Olef_12 3.79E13 0.000 32432.3 C3H5-A+Ccy(C*C(C)C*CC)=C3H6+C7H9r_R5_15 1.66E13 0.000 26098.8 C3H5-A+Ccy(C*C(C)C*CC)=C3H6+C7H9r_R5_2 1.66E13 0.000 26098.8 C3H5-A+Ccy(CC*CC*CC)=C3H6+CJcy(CC*CC*CC) 5.52E13 0.000 29946.7 C3H5-A+C7H10_R5_10=C3H6+CC*cy(CCJC*CC) 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_10=C3H6+C7H9r_R5_17 1.66E13 0.000 26098.8 C3H5-A+C7H10_R5_11=C3H6+C7H9r_R5_18 2.89E13 0.000 32002.1 C3H5-A+C7H10_R5_11=C3H6+C7H9r_R5_21 3.30E13 0.000 32432.3 C3H5-A+C7H10_R5_11=C3H6+C7H9r_R5_5 1.44E13 0.000 32002.1 C3H5-A+C7H10_R5_13=C3H6+C7H9r_Olef_6 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_13=C3H6+C7H9r_R5_10 1.66E13 0.000 26098.8 C3H5-A+C7H10_R5_13=C3H6+C7H9r_R5_22 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_15=C3H6+C7H9r_Olef_2 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_15=C3H6+C7H9r_R5_22 1.89E13 0.000 32432.3 C3H5-A+C7H10_R5_15=C3H6+C7H9r_R5_25 5.52E13 0.000 29946.7 C3H5-A+C7H10_R5_1=C3H6+C7H9r_R5_3 5.40E12 0.000 26505.1 C3H5-A+C7H10_R5_1=C3H6+C7H9r_R5_4 9.43E12 0.000 26074.9 C3H5-A+C7H10_R5_2=C3H6+C7H9r_R5_5 2.89E13 0.000 32002.1 C3H5-A+C7H10_R5_2=C3H6+C*Ccy(C*CCCJC) 3.30E13 0.000 32432.3 C3H5-A+C7H10_R5_2=C3H6+C7H9r_R5_7 2.89E13 0.000 32002.1 C3H5-A+C7H10_R5_3=C3H6+C7H9r_R5_2 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_3=C3H6+C7H9r_R5_4 1.66E13 0.000 26098.8 C3H5-A+C7H10_R5_3=C3H6+C7H9r_R5_8 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_4=C3H6+C7H9r_Olef_5 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_4=C3H6+C7H9r_Olef_6 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_4=C3H6+C7H9r_R5_9 1.66E13 0.000 26098.8 C3H5-A+C7H10_R5_5=C3H6+C7H9r_R5_10 1.24E13 0.000 26505.1 C3H5-A+C7H10_R5_5=C3H6+C7H9r_R5_9 6.19E12 0.000 26505.1 C3H5-A+C7H10_R5_6=C3H6+CC*cy(CCJCC*C) 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_6=C3H6+CC*cy(CCJC*CC) 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_6=C3H6+C7H9r_R5_5 1.66E13 0.000 26098.8 C3H5-A+C7H10_R5_9=C3H6+C7H9r_R5_1 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_9=C3H6+C7H9r_R5_16 5.52E13 0.000 29946.7 C3H5-A+C7H10_R5_9=C3H6+C7H9r_R5_15 1.89E13 0.000 32432.3 C3H5-A+C7H10_R5_8=C3H6+C7H9r_R5_12 5.53E13 0.000 29946.7 C3H5-A+C7H10_R5_8=C3H6+C7H9r_R5_1 3.79E13 0.000 32432.3 C3H5-A+C7H10_R5_8=C3H6+C7H9r_R5_2 1.89E13 0.000 32432.3 CH3+C*Ccy(CCC*CC)=CH4+C7H9r_R5_17 8.78E12 0.000 20171.6 CH3+C*Ccy(CCC*CC)=CH4+C7H9r_R5_18 3.51E13 0.000 20171.6 CH3+Ccy(CC*CC*CC)=CH4+CJcy(CC*CC*CC) 3.10E13 0.000 17686.0 CH3+Ccy(CC*C(C)C*C)=CH4+C7H9r_Olef_3 3.10E13 0.000 17686.0 CH3+Ccy(CC*C(C)C*C)=CH4+C7H9r_Olef_4 8.78E12 0.000 20171.6 CH3+Ccy(CC*C(C)C*C)=CH4+C7H9r_Olef_2 7.68E12 0.000 13838.1 CH3+Ccy(C*CC*C(C)C)=CH4+C7H9r_Olef_4 1.76E13 0.000 20171.6 CH3+Ccy(C*CC*C(C)C)=CH4+C7H9r_R5_22 1.54E13 0.000 13838.1 CH3+Ccy(C*CCC*C(C))=CH4+C7H9r_Olef_12 1.76E13 0.000 20171.6 CH3+Ccy(C*CCC*C(C))=CH4+C7H9r_R5_8 1.54E13 0.000 13838.1 CH3+CCcyCC*CC*C=CH4+CJCcyCC*CC*C 2.36E13 0.000 17255.8 CH3+CCcyCC*CC*C=CH4+CCJcyCC*CC*C 2.22E13 0.000 15391.6 !CH3+CCcyCC*CC*C=CH4+CCcyCJC*CC*C 6.69E12 0.000 19741.4 CH3+Ccy(C*CC(C)*CC)=CH4+C7H9r_Olef_4 1.76E13 0.000 20171.6 CH3+Ccy(C*CC(C)*CC)=CH4+C7H9r_Olef_5 7.68E12 0.000 13838.1 CH3+Ccy(C*CC(C)*CC)=CH4+C7H9r_Olef_6 7.68E12 0.000 13838.1 CH3+CCcyC*CC*CC=CH4+CJCcyC*CC*CC 3.10E13 0.000 17686.0 !CH3+CCcyC*CC*CC=CH4+CCcyCJC*CC*C 1.76E13 0.000 20171.6 CH3+CCcyC*CC*CC=CH4+CC*cy(CCJC*CC) 1.66E13 0.000 12165.1 CH3+CCcyC*CCC*C=CH4+CJCcyC*CCC*C 3.10E13 0.000 17686.0 CH3+CCcyC*CCC*C=CH4+CC*cy(CCJCC*C) 1.66E13 0.000 12165.1 !CH3+CCcyC*CCC*C=CH4+CCcyCJC*CC*C 1.76E13 0.000 20171.6 CH3+Ccy(C*C(C)C*CC)=CH4+C7H9r_Olef_12 1.76E13 0.000 20171.6 CH3+Ccy(C*C(C)C*CC)=CH4+C7H9r_R5_15 7.68E12 0.000 13838.1 CH3+Ccy(C*C(C)C*CC)=CH4+C7H9r_R5_2 7.68E12 0.000 13838.1 CH3+Ccy(CC(C)*CC*C)=CH4+C7H9r_Olef_16 3.10E13 0.000 17686.0 CH3+Ccy(CC(C)*CC*C)=CH4+C7H9r_Olef_12 8.78E12 0.000 20171.6 CH3+Ccy(CC(C)*CC*C)=CH4+C7H9r_R5_1 7.68E12 0.000 13838.1 CH3+C7H10_R5_8=CH4+C7H9r_R5_12 3.10E13 0.000 17686.0 CH3+C7H10_R5_8=CH4+C7H9r_R5_1 1.76E13 0.000 20171.6 CH3+C7H10_R5_8=CH4+C7H9r_R5_2 8.78E12 0.000 20171.6 CH3+C7H10_R5_10=CH4+CC*cy(CCJC*CC) 1.76E13 0.000 20171.6 CH3+C7H10_R5_10=CH4+C7H9r_R5_17 7.68E12 0.000 13838.1 CH3+C7H10_R5_11=CH4+C7H9r_R5_18 1.34E13 0.000 19741.4 CH3+C7H10_R5_11=CH4+C7H9r_R5_21 1.76E13 0.000 20171.6 CH3+C7H10_R5_11=CH4+C7H9r_R5_5 6.69E12 0.000 19741.4 CH3+C7H10_R5_13=CH4+C7H9r_Olef_6 1.76E13 0.000 20171.6 CH3+C7H10_R5_13=CH4+C7H9r_R5_10 7.68E12 0.000 13838.1 CH3+C7H10_R5_13=CH4+C7H9r_R5_22 1.76E13 0.000 20171.6 CH3+C7H10_R5_15=CH4+C7H9r_Olef_2 1.76E13 0.000 20171.6 CH3+C7H10_R5_15=CH4+C7H9r_R5_22 8.78E12 0.000 20171.6 CH3+C7H10_R5_15=CH4+C7H9r_R5_25 3.10E13 0.000 17686.0 CH3+C7H10_R5_1=CH4+C7H9r_R5_3 2.87E12 0.000 14244.4 CH3+C7H10_R5_1=CH4+C7H9r_R5_4 4.37E12 0.000 13814.2 CH3+C7H10_R5_2=CH4+C7H9r_R5_5 1.34E13 0.000 19741.4 CH3+C7H10_R5_2=CH4+C*Ccy(C*CCCJC) 1.76E13 0.000 20171.6 CH3+C7H10_R5_2=CH4+C7H9r_R5_7 1.34E13 0.000 19741.4 CH3+C7H10_R5_3=CH4+C7H9r_R5_2 1.76E13 0.000 20171.6 CH3+C7H10_R5_3=CH4+C7H9r_R5_4 7.68E12 0.000 13838.1 CH3+C7H10_R5_3=CH4+C7H9r_R5_8 1.76E13 0.000 20171.6 CH3+C7H10_R5_4=CH4+C7H9r_Olef_5 1.76E13 0.000 20171.6 CH3+C7H10_R5_4=CH4+C7H9r_Olef_6 1.76E13 0.000 20171.6 CH3+C7H10_R5_4=CH4+C7H9r_R5_9 7.68E12 0.000 13838.1 CH3+C7H10_R5_5=CH4+C7H9r_R5_10 5.73E12 0.000 14244.4 CH3+C7H10_R5_5=CH4+C7H9r_R5_9 2.87E12 0.000 14244.4 CH3+C7H10_R5_6=CH4+CC*cy(CCJCC*C) 1.76E13 0.000 20171.6 CH3+C7H10_R5_6=CH4+CC*cy(CCJC*CC) 1.76E13 0.000 20171.6 CH3+C7H10_R5_6=CH4+C7H9r_R5_5 7.68E12 0.000 13838.1 CH3+C7H10_R5_9=CH4+C7H9r_R5_1 1.76E13 0.000 20171.6 CH3+C7H10_R5_9=CH4+C7H9r_R5_16 3.10E13 0.000 17686.0 CH3+C7H10_R5_9=CH4+C7H9r_R5_15 8.78E12 0.000 20171.6 H+C*Ccy(CCC*CC)=H2+C7H9r_R5_17 4.72E13 0.000 5903.3 H+C*Ccy(CCC*CC)=H2+C7H9r_R5_18 3.05E14 0.000 7170.0 H+C*cy(CCC*CCC)=H2+CJcy(C*CC*CCC) 2.01E14 0.000 6190.1 H+C*cy(CCC*CCC)=H2+C*cy(CCC*CCJC) 1.30E14 0.000 7074.4 H+C*cy(CCC*CCC)=H2+CJcy(C*CCC*CC) 1.30E14 0.000 7074.4 H+Ccy(CC*CCC*C)=H2+C7H9r_Olef_1 3.36E14 0.000 12595.3 H+Ccy(C*CC*C(C)C)=H2+C7H9r_Olef_4 2.01E14 0.000 6190.1 H+Ccy(C*CC*C(C)C)=H2+C7H9r_R5_22 1.46E14 0.000 9177.6 H+Ccy(C*CCC*C(C))=H2+C7H9r_Olef_12 2.01E14 0.000 6190.1 H+Ccy(C*CCC*C(C))=H2+C7H9r_R5_8 1.46E14 0.000 9177.6 H+CCcyCC*CC*C=H2+CJCcyCC*CC*C 2.87E14 0.000 12499.7 H+CCcyCC*CC*C=H2+CCJcyCC*CC*C 2.33E14 0.000 9942.4 !H+CCcyCC*CC*C=H2+CCcyCJC*CC*C 4.39E13 0.000 5114.6 H+Ccy(C*CCCC*C)=H2+C7H9r_Olef 7.28E13 0.000 9177.6 H+Ccy(C*CC(C)*CC)=H2+C7H9r_Olef_4 2.01E14 0.000 6190.1 H+Ccy(C*CC(C)*CC)=H2+C7H9r_Olef_5 7.28E13 0.000 9177.6 H+Ccy(C*CC(C)*CC)=H2+C7H9r_Olef_6 7.28E13 0.000 9177.6 H+Ccy(CC*C(C)C*C)=H2+C7H9r_Olef_2 7.28E13 0.000 9177.6 H+Ccy(CC*C(C)C*C)=H2+C7H9r_Olef_3 3.36E14 0.000 12595.3 H+Ccy(CC*C(C)C*C)=H2+C7H9r_Olef_4 5.38E13 0.000 5401.4 H+CCcyC*CC*CC=H2+CJCcyC*CC*CC 2.87E14 0.000 12499.7 !H+CCcyC*CC*CC=H2+CCcyCJC*CC*C 2.01E14 0.000 6190.1 H+CCcyC*CC*CC=H2+CC*cy(CCJC*CC) 1.59E14 0.000 7361.2 H+CCcyC*CCC*C=H2+CJCcyC*CCC*C 2.87E14 0.000 12499.7 H+CCcyC*CCC*C=H2+CC*cy(CCJCC*C) 1.59E14 0.000 7361.2 !H+CCcyC*CCC*C=H2+CCcyCJC*CC*C 2.01E14 0.000 6190.1 H+Ccy(C*CC*CCC)=H2+CJcy(C*CC*CCC) 7.28E13 0.000 9177.6 H+Ccy(C*C(C)C*CC)=H2+C7H9r_Olef_12 2.01E14 0.000 6190.1 H+Ccy(C*C(C)C*CC)=H2+C7H9r_R5_15 7.28E13 0.000 9177.6 H+Ccy(C*C(C)C*CC)=H2+C7H9r_R5_2 7.28E13 0.000 9177.6 H+Ccy(CC(C)*CC*C)=H2+C7H9r_Olef_16 3.36E14 0.000 12595.3 H+Ccy(CC(C)*CC*C)=H2+C7H9r_Olef_12 5.38E13 0.000 5401.4 H+Ccy(CC(C)*CC*C)=H2+C7H9r_R5_1 7.28E13 0.000 9177.6 H+Ccy(CC*CC*CC)=H2+CJcy(CC*CC*CC) 3.36E14 0.000 12595.3 H+C7H10_R5_10=H2+CC*cy(CCJC*CC) 2.01E14 0.000 6190.1 H+C7H10_R5_10=H2+C7H9r_R5_17 7.28E13 0.000 9177.6 H+C7H10_R5_11=H2+C7H9r_R5_18 1.30E14 0.000 7074.4 H+C7H10_R5_11=H2+C7H9r_R5_21 2.33E14 0.000 9942.4 H+C7H10_R5_11=H2+C7H9r_R5_5 4.39E13 0.000 5114.6 H+C7H10_R5_13=H2+C7H9r_Olef_6 2.01E14 0.000 6190.1 H+C7H10_R5_13=H2+C7H9r_R5_10 7.28E13 0.000 9177.6 H+C7H10_R5_13=H2+C7H9r_R5_22 2.01E14 0.000 6190.1 H+C7H10_R5_15=H2+C7H9r_R5_22 4.72E13 0.000 5903.3 H+C7H10_R5_15=H2+C7H9r_R5_25 3.36E14 0.000 12595.3 H+C7H10_R5_15=H2+C7H9r_Olef_2 1.52E14 0.000 7170.0 H+C7H10_R5_1=H2+C7H9r_R5_3 1.99E14 0.000 9846.8 H+C7H10_R5_1=H2+C7H9r_R5_4 2.60E14 0.000 7074.4 H+C7H10_R5_2=H2+C7H9r_R5_5 1.30E14 0.000 7074.4 H+C7H10_R5_2=H2+C*Ccy(C*CCCJC) 1.99E14 0.000 9846.8 H+C7H10_R5_2=H2+C7H9r_R5_7 1.30E14 0.000 7074.4 H+C7H10_R5_3=H2+C7H9r_R5_2 1.30E14 0.000 7074.4 H+C7H10_R5_3=H2+C7H9r_R5_4 7.28E13 0.000 9177.6 H+C7H10_R5_3=H2+C7H9r_R5_8 1.30E14 0.000 7074.4 H+C7H10_R5_4=H2+C7H9r_Olef_5 1.30E14 0.000 7074.4 H+C7H10_R5_4=H2+C7H9r_Olef_6 1.30E14 0.000 7074.4 H+C7H10_R5_4=H2+C7H9r_R5_9 7.28E13 0.000 9177.6 H+C7H10_R5_5=H2+C7H9r_R5_10 2.60E14 0.000 7074.4 H+C7H10_R5_5=H2+C7H9r_R5_9 2.01E14 0.000 6190.1 H+C7H10_R5_6=H2+CC*cy(CCJCC*C) 1.30E14 0.000 7074.4 H+C7H10_R5_6=H2+CC*cy(CCJC*CC) 1.30E14 0.000 7074.4 H+C7H10_R5_6=H2+C7H9r_R5_5 7.28E13 0.000 9177.6 H+C7H10_R5_8=H2+C7H9r_R5_12 3.36E14 0.000 12595.3 H+C7H10_R5_8=H2+C7H9r_R5_1 2.01E14 0.000 6190.1 H+C7H10_R5_8=H2+C7H9r_R5_2 5.38E13 0.000 5401.4 H+C7H10_R5_9=H2+C7H9r_R5_1 1.52E14 0.000 7170.0 H+C7H10_R5_9=H2+C7H9r_R5_15 4.72E13 0.000 5903.3 H+C7H10_R5_9=H2+C7H9r_R5_16 3.36E14 0.000 12595.3 H+C7H10_R6=H2+C7H9r_Olef 1.30E14 0.000 7074.4 H+C7H10_R6=H2+CJcy(C*CC*CCC) 1.30E14 0.000 7074.4 H+C7H10_R6=H2+C*cy(CC*CCCJC) 1.99E14 0.000 9846.8 H+Ccy(C*CCC*CC)=H2+CJcy(C*CCC*CC) 7.28E13 0.000 9177.6 OH+C*Ccy(CCC*CC)=H2O+C7H9r_R5_17 2.60E5 2.300 -1362.3 OH+C*Ccy(CCC*CC)=H2O+C7H9r_R5_18 1.04E6 2.300 -1362.3 OH+C*cy(CCC*CCC)=H2O+CJcy(C*CC*CCC) 5.20E5 2.300 -1362.3 OH+C*cy(CCC*CCC)=H2O+C*cy(CCC*CCJC) 5.20E5 2.300 -1362.3 OH+C*cy(CCC*CCC)=H2O+CJcy(C*CCC*CC) 5.20E5 2.300 -1362.3 OH+Ccy(CC*CCC*C)=H2O+Ccy(C*CCJCC*C) 2.60E5 2.300 -1362.3 OH+Ccy(CC*CCC*C)=H2O+Ccy(CCJC*CC*C) 5.20E5 2.300 -1362.3 OH+Ccy(CC*CC*CC)=H2O+Ccy(CCJC*CC*C) 5.20E5 2.300 -1362.3 OH+Ccy(CC*CC*CC)=H2O+Ccy(CJCC*CC*C) 2.60E5 2.300 -1362.3 OH+Ccy(C*CC*C(C)C)=H2O+C7H9r_Olef_4 5.20E5 2.300 -1362.3 OH+Ccy(C*CC*C(C)C)=H2O+C7H9r_R5_22 1.56E6 2.300 -1362.3 OH+Ccy(C*CCC*C(C))=H2O+C7H9r_Olef_12 5.20E5 2.300 -1362.3 OH+Ccy(C*CCC*C(C))=H2O+C7H9r_R5_8 1.56E6 2.300 -1362.3 OH+Ccy(CC(C)*CC*C)=H2O+C7H9r_Olef_12 2.60E5 2.300 -1362.3 OH+Ccy(CC(C)*CC*C)=H2O+C7H9r_R5_1 7.80E5 2.300 -1362.3 OH+CCcyCC*CC*C=H2O+CCcyCJC*CC*C 2.60E5 2.300 -1362.3 OH+Ccy(C*CCCC*C)=H2O+C7H9r_Olef 7.80E5 2.300 -1362.3 OH+Ccy(C*CCCC*C)=H2O+Ccy(C*CCCJC*C) 5.20E5 2.300 -1362.3 OH+Ccy(C*CCCC*C)=H2O+Ccy(C*CCJCC*C) 5.20E5 2.300 -1362.3 OH+Ccy(C*CC(C)*CC)=H2O+C7H9r_Olef_4 5.20E5 2.300 -1362.3 OH+Ccy(C*CC(C)*CC)=H2O+C7H9r_Olef_5 7.80E5 2.300 -1362.3 OH+Ccy(C*CC(C)*CC)=H2O+C7H9r_Olef_6 7.80E5 2.300 -1362.3 OH+Ccy(CC*C(C)C*C)=H2O+C7H9r_Olef_2 7.80E5 2.300 -1362.3 OH+Ccy(CC*C(C)C*C)=H2O+C7H9r_Olef_4 2.60E5 2.300 -1362.3 OH+CCcyC*CC*CC=H2O+CCcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+CCcyC*CC*CC=H2O+CC*cy(CCJC*CC) 5.20E5 2.300 -1362.3 OH+CCcyC*CCC*C=H2O+CC*cy(CCJCC*C) 5.20E5 2.300 -1362.3 OH+CCcyC*CCC*C=H2O+CCcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+Ccy(C*CC*CCC)=H2O+CJcy(C*CC*CCC) 7.80E5 2.300 -1362.3 OH+Ccy(C*CC*CCC)=H2O+Ccy(C*CCCJC*C) 5.20E5 2.300 -1362.3 OH+Ccy(C*CC*CCC)=H2O+Ccy(CJCC*CC*C) 5.20E5 2.300 -1362.3 OH+Ccy(C*C(C)C*CC)=H2O+C7H9r_Olef_12 5.20E5 2.300 -1362.3 OH+Ccy(C*C(C)C*CC)=H2O+C7H9r_R5_15 7.80E5 2.300 -1362.3 OH+Ccy(C*C(C)C*CC)=H2O+C7H9r_R5_2 7.80E5 2.300 -1362.3 OH+C7H10_R5_10=H2O+CC*cy(CCJC*CC) 5.20E5 2.300 -1362.3 OH+C7H10_R5_10=H2O+C7H9r_R5_17 7.80E5 2.300 -1362.3 OH+C7H10_R5_11=H2O+C7H9r_R5_18 5.20E5 2.300 -1362.3 OH+C7H10_R5_11=H2O+C7H9r_R5_5 2.60E5 2.300 -1362.3 OH+C7H10_R5_13=H2O+C7H9r_Olef_6 5.20E5 2.300 -1362.3 OH+C7H10_R5_13=H2O+C7H9r_R5_10 7.80E5 2.300 -1362.3 OH+C7H10_R5_13=H2O+C7H9r_R5_22 5.20E5 2.300 -1362.3 OH+C7H10_R5_15=H2O+C7H9r_R5_22 2.60E5 2.300 -1362.3 OH+C7H10_R5_15=H2O+C7H9r_Olef_2 5.20E5 2.300 -1362.3 OH+C7H10_R5_1=H2O+C7H9r_R5_4 1.04E6 2.300 -1362.3 OH+C7H10_R5_2=H2O+C7H9r_R5_5 5.20E5 2.300 -1362.3 OH+C7H10_R5_2=H2O+C7H9r_R5_7 5.20E5 2.300 -1362.3 OH+C7H10_R5_3=H2O+C7H9r_R5_2 5.20E5 2.300 -1362.3 OH+C7H10_R5_3=H2O+C7H9r_R5_4 7.80E5 2.300 -1362.3 OH+C7H10_R5_3=H2O+C7H9r_R5_8 5.20E5 2.300 -1362.3 OH+C7H10_R5_4=H2O+C7H9r_Olef_5 5.20E5 2.300 -1362.3 OH+C7H10_R5_4=H2O+C7H9r_Olef_6 5.20E5 2.300 -1362.3 OH+C7H10_R5_4=H2O+C7H9r_R5_9 7.80E5 2.300 -1362.3 OH+C7H10_R5_5=H2O+C7H9r_R5_10 1.04E6 2.300 -1362.3 OH+C7H10_R5_5=H2O+C7H9r_R5_9 5.20E5 2.300 -1362.3 OH+C7H10_R5_6=H2O+CC*cy(CCJCC*C) 5.20E5 2.300 -1362.3 OH+C7H10_R5_6=H2O+CC*cy(CCJC*CC) 5.20E5 2.300 -1362.3 OH+C7H10_R5_6=H2O+C7H9r_R5_5 7.80E5 2.300 -1362.3 OH+C7H10_R5_9=H2O+C7H9r_R5_1 5.20E5 2.300 -1362.3 OH+C7H10_R5_9=H2O+C7H9r_R5_15 2.60E5 2.300 -1362.3 OH+C7H10_R5_8=H2O+C7H9r_R5_1 5.20E5 2.300 -1362.3 OH+C7H10_R5_8=H2O+C7H9r_R5_2 2.60E5 2.300 -1362.3 OH+C7H10_R6=H2O+C7H9r_Olef 5.20E5 2.300 -1362.3 OH+C7H10_R6=H2O+CJcy(C*CC*CCC) 5.20E5 2.300 -1362.3 OH+C*CCCC*CC=H2O+C*CCC*CCJC 5.20E5 2.300 -1362.3 OH+C*CCCC*CC=H2O+C*CCCCJC*C 7.80E5 2.300 -1362.3 OH+C*CCCC*CC=H2O+C*CCJCC*CC 5.20E5 2.300 -1362.3 OH+C*CC(C)CC*C=H2O+C7H11r_Olef 2.60E5 2.300 -1362.3 OH+C*CC(C)CC*C=H2O+C7H11r_Olef_2 5.20E5 2.300 -1362.3 OH+Ccy(C*CCC*CC)=H2O+CJcy(C*CCC*CC) 7.80E5 2.300 -1362.3 OH+Ccy(C*CCC*CC)=H2O+Ccy(C*CCCJC*C) 5.20E5 2.300 -1362.3 OH+Ccy(C*CCC*CC)=H2O+Ccy(CJCC*CC*C) 5.20E5 2.300 -1362.3 HO2+C*Ccy(CCC*CC)=H2O2+C7H9r_R5_17 2.56E-2 4.400 13546.5 HO2+C*Ccy(CCC*CC)=H2O2+C7H9r_R5_18 1.02E-1 4.400 13546.5 HO2+C*cy(CCC*CCC)=H2O2+CJcy(C*CC*CCC) 5.12E-2 4.400 13546.5 HO2+C*cy(CCC*CCC)=H2O2+C*cy(CCC*CCJC) 5.12E-2 4.400 13546.5 HO2+C*cy(CCC*CCC)=H2O2+CJcy(C*CCC*CC) 5.12E-2 4.400 13546.5 HO2+Ccy(CC*CCC*C)=H2O2+Ccy(C*CCJCC*C) 2.56E-2 4.400 13546.5 HO2+Ccy(CC*CCC*C)=H2O2+Ccy(CCJC*CC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(CC*CC*CC)=H2O2+Ccy(CCJC*CC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(CC*CC*CC)=H2O2+Ccy(CJCC*CC*C) 2.56E-2 4.400 13546.5 HO2+Ccy(CC*C(C)C*C)=H2O2+C7H9r_Olef_4 2.56E-2 4.400 13546.5 HO2+Ccy(CC*C(C)C*C)=H2O2+C7H9r_Olef_2 7.68E-2 4.400 13546.5 HO2+Ccy(C*CC*C(C)C)=H2O2+C7H9r_Olef_4 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC*C(C)C)=H2O2+C7H9r_R5_22 1.54E-1 4.400 13546.5 HO2+Ccy(C*CCC*C(C))=H2O2+C7H9r_Olef_12 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCC*C(C))=H2O2+C7H9r_R5_8 1.54E-1 4.400 13546.5 HO2+CCcyCC*CC*C=H2O2+CCcyCJC*CC*C 2.56E-2 4.400 13546.5 HO2+Ccy(C*CCCC*C)=H2O2+C7H9r_Olef 7.68E-2 4.400 13546.5 HO2+Ccy(C*CCCC*C)=H2O2+Ccy(C*CCCJC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCCC*C)=H2O2+Ccy(C*CCJCC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC(C)*CC)=H2O2+C7H9r_Olef_4 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC(C)*CC)=H2O2+C7H9r_Olef_5 7.68E-2 4.400 13546.5 HO2+Ccy(C*CC(C)*CC)=H2O2+C7H9r_Olef_6 7.68E-2 4.400 13546.5 HO2+CCcyC*CC*CC=H2O2+CCcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+CCcyC*CC*CC=H2O2+CC*cy(CCJC*CC) 5.12E-2 4.400 13546.5 HO2+CCcyC*CCC*C=H2O2+CC*cy(CCJCC*C) 5.12E-2 4.400 13546.5 HO2+CCcyC*CCC*C=H2O2+CCcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC*CCC)=H2O2+CJcy(C*CC*CCC) 7.68E-2 4.400 13546.5 HO2+Ccy(C*CC*CCC)=H2O2+Ccy(C*CCCJC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CC*CCC)=H2O2+Ccy(CJCC*CC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*C(C)C*CC)=H2O2+C7H9r_Olef_12 5.12E-2 4.400 13546.5 HO2+Ccy(C*C(C)C*CC)=H2O2+C7H9r_R5_15 7.68E-2 4.400 13546.5 HO2+Ccy(C*C(C)C*CC)=H2O2+C7H9r_R5_2 7.68E-2 4.400 13546.5 HO2+Ccy(CC(C)*CC*C)=H2O2+C7H9r_Olef_12 2.56E-2 4.400 13546.5 HO2+Ccy(CC(C)*CC*C)=H2O2+C7H9r_R5_1 7.68E-2 4.400 13546.5 HO2+C7H10_R5_8=H2O2+C7H9r_R5_1 5.12E-2 4.400 13546.5 HO2+C7H10_R5_8=H2O2+C7H9r_R5_2 2.56E-2 4.400 13546.5 HO2+C7H10_R5_10=H2O2+CC*cy(CCJC*CC) 5.12E-2 4.400 13546.5 HO2+C7H10_R5_10=H2O2+C7H9r_R5_17 7.68E-2 4.400 13546.5 HO2+C7H10_R5_11=H2O2+C7H9r_R5_18 5.12E-2 4.400 13546.5 HO2+C7H10_R5_11=H2O2+C7H9r_R5_5 2.56E-2 4.400 13546.5 HO2+C7H10_R5_13=H2O2+C7H9r_Olef_6 5.12E-2 4.400 13546.5 HO2+C7H10_R5_13=H2O2+C7H9r_R5_10 7.68E-2 4.400 13546.5 HO2+C7H10_R5_13=H2O2+C7H9r_R5_22 5.12E-2 4.400 13546.5 HO2+C7H10_R5_15=H2O2+C7H9r_R5_22 2.56E-2 4.400 13546.5 HO2+C7H10_R5_15=H2O2+C7H9r_Olef_2 5.12E-2 4.400 13546.5 HO2+C7H10_R5_1=H2O2+C7H9r_R5_4 1.02E-1 4.400 13546.5 HO2+C7H10_R5_2=H2O2+C7H9r_R5_5 5.12E-2 4.400 13546.5 HO2+C7H10_R5_2=H2O2+C7H9r_R5_7 5.12E-2 4.400 13546.5 HO2+C7H10_R5_3=H2O2+C7H9r_R5_2 5.12E-2 4.400 13546.5 HO2+C7H10_R5_3=H2O2+C7H9r_R5_4 7.68E-2 4.400 13546.5 HO2+C7H10_R5_3=H2O2+C7H9r_R5_8 5.12E-2 4.400 13546.5 HO2+C7H10_R5_4=H2O2+C7H9r_Olef_5 5.12E-2 4.400 13546.5 HO2+C7H10_R5_4=H2O2+C7H9r_Olef_6 5.12E-2 4.400 13546.5 HO2+C7H10_R5_4=H2O2+C7H9r_R5_9 7.68E-2 4.400 13546.5 HO2+C7H10_R5_5=H2O2+C7H9r_R5_10 1.02E-1 4.400 13546.5 HO2+C7H10_R5_5=H2O2+C7H9r_R5_9 5.12E-2 4.400 13546.5 HO2+C7H10_R5_6=H2O2+CC*cy(CCJCC*C) 5.12E-2 4.400 13546.5 HO2+C7H10_R5_6=H2O2+CC*cy(CCJC*CC) 5.12E-2 4.400 13546.5 HO2+C7H10_R5_6=H2O2+C7H9r_R5_5 7.68E-2 4.400 13546.5 HO2+C7H10_R5_9=H2O2+C7H9r_R5_1 5.12E-2 4.400 13546.5 HO2+C7H10_R5_9=H2O2+C7H9r_R5_15 2.56E-2 4.400 13546.5 HO2+C7H10_R6=H2O2+C7H9r_Olef 5.12E-2 4.400 13546.5 HO2+C7H10_R6=H2O2+CJcy(C*CC*CCC) 5.12E-2 4.400 13546.5 HO2+C*CCCC*CC=H2O2+C*CCC*CCJC 5.12E-2 4.400 13546.5 HO2+C*CCCC*CC=H2O2+C*CCCCJC*C 7.68E-2 4.400 13546.5 HO2+C*CCCC*CC=H2O2+C*CCJCC*CC 5.12E-2 4.400 13546.5 HO2+C*CC(C)CC*C=H2O2+C7H11r_Olef 2.56E-2 4.400 13546.5 HO2+C*CC(C)CC*C=H2O2+C7H11r_Olef_2 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCC*CC)=H2O2+CJcy(C*CCC*CC) 7.68E-2 4.400 13546.5 HO2+Ccy(C*CCC*CC)=H2O2+Ccy(C*CCCJC*C) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCC*CC)=H2O2+Ccy(CJCC*CC*C) 5.12E-2 4.400 13546.5 C7H11r_Olef_10=C7H11r_Olef_13 7.20E12 0.000 54778.8 C7H11r_Olef_15=C7H11r_Olef_14 4.80E12 0.000 57646.8 C7H11r_Olef_2=C7H11r_Olef_23 7.20E12 0.000 55448.0 C7H11r_Olef_9=C7H11r_Olef_14 2.40E12 0.000 59319.8 C7H11r_Olef_9=C7H11r_Olef_15 2.40E12 0.000 51600.1 CCC*CC*CCJ=C7H11r_Olef_29 7.20E12 0.000 54778.8 C7H11r_Olef_14=C7H11r_Olef 4.50E11 0.000 33794.6 C7H11r_Olef_15=C7H11r_Olef_17 4.50E11 0.000 37642.5 C7H11r_Olef_15=C7H11r_Olef_18 9.00E11 0.000 46772.3 C7H11r_Olef_2=C7H11r_Olef_3 1.50E11 0.000 28608.3 C7H11r_Olef_3=C7H11r_Olef_10 3.00E11 0.000 35204.7 C7H11r_Olef_3=C7H11r_Olef_7 1.50E11 0.000 33794.6 C7H11r_Olef_9=C7H11r_Olef 3.00E11 0.000 42924.4 C7H11r_Olef_10=C7H11r_Olef_12 5.55E10 0.000 30639.8 C7H11r_Olef_15=C7H11r_Olef_7 3.70E10 0.000 25118.9 C7H11r_Olef_2=C7H11r_Olef_5 5.55E10 0.000 30639.8 C7H11r_Olef_9=C7H11r_Olef_7 1.85E10 0.000 26791.9 CCC*CC*CCJ=C7H11r_Olef_27 1.11E11 0.000 39769.6 C7H11r_Olef_15=C7H11r_Olef_20 6.87E9 0.000 29636.0 C7H11r_Olef_3=C7H11r_Olef_9 2.29E9 0.000 25788.1 CCC*CC*CCJ=CC*CC*CCJC 4.58E9 0.000 24115.1 C7H11r_Olef_13=C7H11r_R5_2 7.48E10 0.000 14483.4 C7H11r_Olef_14=C7H11r_R5_13 3.74E10 0.000 24712.6 C7H11r_Olef_14=C7H11r_R5_16 3.74E10 0.000 24617.0 C7H11r_Olef_15=C7H11r_R5_7 3.74E10 0.000 21533.9 C7H11r_Olef_20=C7H11r_R5_8 7.48E10 0.000 16443.2 C7H11r_Olef_23=C7H11r_R5_19 7.48E10 0.000 17662.1 C7H11r_Olef_29=C7H11r_R5_41 7.48E10 0.000 19143.9 C7H11r_Olef_3=C7H11r_R5_48 3.74E10 0.000 21892.4 C7H11r_Olef_9=C7H11r_R5_6 3.74E10 0.000 21892.4 C7H11r_Olef=Ccy(C*CCCCJC) 5.04E08 0.700 20246 C7H11r_Olef_12=Ccy(C*CCCCCJ) 1.04E10 0.000 7648.0 C7H11r_Olef_13=CJcy(C*CCCCC) 1.04E10 0.000 7648.0 C7H11r_Olef_17=Ccy(CJC*CCCC) 1.04E10 0.000 7648.0 C7H11r_Olef_18=C*cy(CCCJCCC) 1.04E10 0.000 10372.6 C7H11r_Olef_2=Ccy(CC*CCCCJ) 5.04E08 0.700 20246 C*CCC*CCJC=C7H11r_R5_17 1.40E10 0.000 16759.6 C7H11r_Olef=C7H11r_R5_20 1.40E10 0.000 16855.2 C7H11r_Olef_12=C7H11r_R5_5 2.80E10 0.000 9780.8 C7H11r_Olef_13=C7H11r_R5_3 2.80E10 0.000 9780.8 C7H11r_Olef_17=C7H11r_R5_12 2.80E10 0.000 9780.8 C7H11r_Olef_18=C7H11r_R5_11 2.80E10 0.000 9804.7 C*CCJCC*CC=C7H11r_R5_35 2.80E10 0.000 16520.6 C7H11r_Olef_2=C7H11r_R5_17 1.40E10 0.000 16855.2 C7H11r_Olef_27=CJcy(CCC*CCC) 3.90E9 0.000 10109.7 C7H11r_Olef_29=CJcy(CC*CCCC) 3.90E9 0.000 10085.8 C4H6+C3H5-A=C7H11r_Olef_23 1.46E12 0.000 18331.3 DUP C4H6+C3H5-A=C7H11r_Olef_23 1.46E12 0.000 18331.3 DUP C*Ccy(CCC*CC)+H=C7H11r_R5_35 5.56E13 0.000 3847.9 C*Ccy(CCC*CC)+H=C7H11r_R5_36 6.46E13 0.000 5377.5 C*cy(CCC*CCC)+H=C*cy(CCCJCCC) 6.75E13 0.000 4803.9 C*cy(CCC*CCC)+H=Ccy(CJCC*CCC) 6.28E13 0.000 3250.4 C*cy(CCC*CCC)+H=C*cy(CCCCJCC) 6.75E13 0.000 4803.9 Ccy(CC*CCC*C)+H=Ccy(CC*CCCCJ) 1.35E14 0.000 4803.9 DUP Ccy(CC*CCC*C)+H=Ccy(CC*CCCJC) 1.35E14 0.000 4803.9 DUP Ccy(CC*CCC*C)+H=Ccy(CC*CCCJC) 1.35E14 0.000 4803.9 DUP Ccy(CC*CCC*C)+H=Ccy(CC*CCCCJ) 1.35E14 0.000 4803.9 DUP Ccy(C*CCCC*C)+H=Ccy(CC*CCCCJ) 2.64E13 0.000 6166.2 Ccy(C*CCCC*C)+H=Ccy(C*CCCCCJ) 6.11E13 0.000 3704.5 Ccy(C*CCCC*C)+H=Ccy(CJC*CCCC) 6.81E13 0.000 3250.4 Ccy(C*CCCC*C)+H=Ccy(C*CCCCJC) 8.20E13 0.000 5377.5 Ccy(CC*CC*CC)+H=Ccy(CCJC*CCC) 6.11E13 0.000 3704.5 DUP Ccy(CC*CC*CC)+H=Ccy(CCJCC*CC) 8.20E13 0.000 5377.5 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_50 6.81E13 0.000 3250.4 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_48 6.11E13 0.000 3704.5 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_60 8.20E13 0.000 5377.5 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_51 2.64E13 0.000 6166.2 DUP Ccy(C*CC*C(C)C)+H=C7H11r_R5_57 1.85E14 0.000 4780.0 Ccy(C*CC*C(C)C)+H=C7H11r_R5_50 3.24E13 0.000 4517.1 Ccy(C*CCC*C(C))+H=C7H11r_R5_23 1.36E14 0.000 3250.4 Ccy(C*CCC*C(C))+H=C7H11r_R5_52 5.28E13 0.000 6166.2 Ccy(CC(C)*CC*C)+H=C7H11r_R5_25 9.27E13 0.000 4780.0 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_6 6.11E13 0.000 3704.5 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_52 8.20E13 0.000 5377.5 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_73 1.62E13 0.000 4517.1 DUP CCcyCC*CC*C+H=C7H11r_R5_74 1.64E14 0.000 5377.5 DUP CCcyCC*CC*C+H=C7H11r_R5_75 1.22E14 0.000 3704.5 DUP CCcyCC*CC*C+H=C7H11r_R5_74 1.64E14 0.000 5377.5 DUP CCcyCC*CC*C+H=C7H11r_R5_75 1.22E14 0.000 3704.5 DUP Ccy(C*CC(C)*CC)+H=C7H11r_R5_48 1.62E13 0.000 4517.1 Ccy(C*CC(C)*CC)+H=C7H11r_R5_46 6.81E13 0.000 3250.4 Ccy(C*CC(C)*CC)+H=C7H11r_R5_57 9.27E13 0.000 4780.0 Ccy(C*CC(C)*CC)+H=C7H11r_R5_60 2.64E13 0.000 6166.2 Ccy(CC*C(C)C*C)+H=C7H11r_R5_48 6.11E13 0.000 3704.5 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_60 8.20E13 0.000 5377.5 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_50 6.81E13 0.000 3250.4 DUP Ccy(CC*C(C)C*C)+H=C7H11r_R5_51 2.64E13 0.000 6166.2 DUP CCcyC*CC*CC+H=C7H11r_R5_37 8.20E13 0.000 5377.5 CCcyC*CC*CC+H=C7H11r_R5_38 9.27E13 0.000 4780.0 CCcyC*CC*CC+H=C7H11r_R5_7 6.11E13 0.000 3704.5 CCcyC*CC*CC+H=C7H11r_R5_75 1.62E13 0.000 4517.1 CCcyC*CCC*C+H=C7H11r_R5_37 8.20E13 0.000 5377.5 CCcyC*CCC*C+H=C7H11r_R5_44 6.11E13 0.000 3704.5 CCcyC*CCC*C+H=C7H11r_R5_74 2.64E13 0.000 6166.2 CCcyC*CCC*C+H=C7H11r_R5_7 6.81E13 0.000 3250.4 Ccy(C*CC*CCC)+H=Ccy(CCJC*CCC) 1.62E13 0.000 4517.1 Ccy(C*CC*CCC)+H=Ccy(CJC*CCCC) 6.11E13 0.000 3704.5 Ccy(C*CC*CCC)+H=Ccy(CJCC*CCC) 9.27E13 0.000 4780.0 Ccy(C*CC*CCC)+H=Ccy(C*CCCJCC) 8.20E13 0.000 5377.5 Ccy(C*C(C)C*CC)+H=C7H11r_R5_23 6.11E13 0.000 3704.5 Ccy(C*C(C)C*CC)+H=C7H11r_R5_24 8.20E13 0.000 5377.5 Ccy(C*C(C)C*CC)+H=C7H11r_R5_25 2.99E13 0.000 5568.7 Ccy(C*C(C)C*CC)+H=C7H11r_R5_6 1.80E13 0.000 4063.0 Ccy(CC(C)*CC*C)+H=C7H11r_R5_6 6.11E13 0.000 3704.5 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_25 9.27E13 0.000 4780.0 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_52 8.20E13 0.000 5377.5 DUP Ccy(CC(C)*CC*C)+H=C7H11r_R5_73 1.62E13 0.000 4517.1 DUP Ccy(CC*CC*CC)+H=Ccy(CCJC*CCC) 6.11E13 0.000 3704.5 DUP Ccy(CC*CC*CC)+H=Ccy(CCJCC*CC) 8.20E13 0.000 5377.5 DUP Ccy(CC*CC*CC)+H=Ccy(CCC*CCJC) 6.11E13 0.000 3704.5 C7H10_R5_8+H=C7H11r_R5_17 1.71E13 0.000 6190.1 DUP C7H10_R5_8+H=C7H11r_R5_16 6.75E13 0.000 4803.9 DUP C7H10_R5_8+H=C7H11r_R5_25 6.28E13 0.000 3250.4 DUP C7H10_R5_8+H=C7H11r_R5_43 6.75E13 0.000 4803.9 DUP C7H10_R5_1+H=C7H11r_R5_3 5.06E13 0.000 6739.8 DUP C7H10_R5_1+H=C7H11r_R5_3 5.06E13 0.000 6739.8 DUP C7H10_R5_1+H=C7H11r_R5_54 1.12E14 0.000 2294.4 C7H10_R5_10+H=C7H11r_R5_13 6.75E13 0.000 4803.9 DUP C7H10_R5_10+H=C7H11r_R5_13 6.75E13 0.000 4803.9 DUP C7H10_R5_10+H=C7H11r_R5_35 1.79E13 0.000 5616.5 C7H10_R5_10+H=C7H11r_R5_38 7.62E13 0.000 4206.4 C7H10_R5_11+H=C7H11r_R5_32 5.56E13 0.000 3847.9 DUP C7H10_R5_11+H=C7H11r_R5_33 6.46E13 0.000 5377.5 DUP C7H10_R5_11+H=C7H11r_R5_41 6.75E13 0.000 4803.9 DUP C7H10_R5_11+H=C7H11r_R5_32 5.56E13 0.000 3847.9 DUP C7H10_R5_11+H=C7H11r_R5_33 6.46E13 0.000 5377.5 DUP C7H10_R5_11+H=C7H11r_R5_41 6.75E13 0.000 4803.9 DUP C7H10_R5_13+H=C7H11r_R5_20 1.71E13 0.000 6190.1 C7H10_R5_13+H=C7H11r_R5_47 7.62E13 0.000 4206.4 C7H10_R5_13+H=C7H11r_R5_57 6.28E13 0.000 3250.4 C7H10_R5_13+H=C7H11r_R5_59 1.79E13 0.000 5616.5 DUP C7H10_R5_13+H=C7H11r_R5_59 1.79E13 0.000 5616.5 DUP C7H10_R5_15+H=C7H11r_R5_59 8.20E13 0.000 5377.5 DUP C7H10_R5_15+H=C7H11r_R5_50 5.61E13 0.000 2294.4 DUP C7H10_R5_15+H=C7H11r_R5_63 2.53E13 0.000 6739.8 DUP C7H10_R5_15+H=C7H11r_R5_64 6.11E13 0.000 3704.5 DUP C7H10_R5_15+H=C7H11r_R5_50 5.61E13 0.000 2294.4 DUP C7H10_R5_15+H=C7H11r_R5_59 8.20E13 0.000 5377.5 DUP C7H10_R5_15+H=C7H11r_R5_63 2.53E13 0.000 6739.8 DUP C7H10_R5_15+H=C7H11r_R5_64 6.11E13 0.000 3704.5 DUP C7H10_R5_2+H=C7H11r_R5_2 6.81E13 0.000 3250.4 C7H10_R5_2+H=C7H11r_R5_41 2.64E13 0.000 6166.2 DUP C7H10_R5_2+H=C7H11r_R5_41 2.64E13 0.000 6166.2 DUP C7H10_R5_2+H=C7H11r_R5_55 5.03E13 0.000 2748.5 C7H10_R5_2+H=C7H11r_R5_56 7.85E13 0.000 5951.1 C7H10_R5_3+H=C7H11r_R5_43 2.64E13 0.000 6166.2 DUP C7H10_R5_3+H=C7H11r_R5_23 5.61E13 0.000 2294.4 C7H10_R5_3+H=C7H11r_R5_43 2.64E13 0.000 6166.2 DUP C7H10_R5_3+H=C7H11r_R5_5 2.53E13 0.000 6739.8 C7H10_R5_3+H=C7H11r_R5_54 6.81E13 0.000 3250.4 C7H10_R5_4+H=C7H11r_R5_12 2.53E13 0.000 6739.8 C7H10_R5_4+H=C7H11r_R5_46 5.61E13 0.000 2294.4 C7H10_R5_4+H=C7H11r_R5_47 9.27E13 0.000 4780.0 C7H10_R5_4+H=C7H11r_R5_8 1.62E13 0.000 4517.1 DUP C7H10_R5_4+H=C7H11r_R5_8 1.62E13 0.000 4517.1 DUP C7H10_R5_5+H=C7H11r_R5_11 3.42E13 0.000 6190.1 DUP C7H10_R5_5+H=C7H11r_R5_11 3.42E13 0.000 6190.1 DUP C7H10_R5_5+H=C7H11r_R5_47 1.26E14 0.000 3250.4 C7H10_R5_6+H=C7H11r_R5_13 8.20E13 0.000 5377.5 DUP C7H10_R5_6+H=C7H11r_R5_13 8.20E13 0.000 5377.5 DUP C7H10_R5_6+H=C7H11r_R5_55 6.11E13 0.000 3704.5 C7H10_R5_6+H=C7H11r_R5_32 2.64E13 0.000 6166.2 C7H10_R5_6+H=C7H11r_R5_7 6.81E13 0.000 3250.4 C7H10_R5_9+H=C7H11r_R5_16 8.20E13 0.000 5377.5 DUP C7H10_R5_9+H=C7H11r_R5_6 5.61E13 0.000 2294.4 DUP C7H10_R5_9+H=C7H11r_R5_27 2.53E13 0.000 6739.8 DUP C7H10_R5_9+H=C7H11r_R5_28 6.11E13 0.000 3704.5 DUP C7H10_R5_8+H=C7H11r_R5_16 6.75E13 0.000 4803.9 DUP C7H10_R5_8+H=C7H11r_R5_17 1.71E13 0.000 6190.1 DUP C7H10_R5_8+H=C7H11r_R5_25 6.28E13 0.000 3250.4 DUP C7H10_R5_8+H=C7H11r_R5_43 6.75E13 0.000 4803.9 DUP C7H10_R5_9+H=C7H11r_R5_16 8.20E13 0.000 5377.5 DUP C7H10_R5_9+H=C7H11r_R5_6 5.61E13 0.000 2294.4 DUP C7H10_R5_9+H=C7H11r_R5_27 2.53E13 0.000 6739.8 DUP C7H10_R5_9+H=C7H11r_R5_28 6.11E13 0.000 3704.5 DUP C7H10_R6+H=CJcy(C*CCCCC) 6.11E13 0.000 3704.5 C7H10_R6+H=CJcy(CC*CCCC) 2.53E13 0.000 6739.8 C7H10_R6+H=C*cy(CCCJCCC) 8.20E13 0.000 5377.5 C7H10_R6+H=Ccy(CJC*CCCC) 5.61E13 0.000 2294.4 Ccy(C*CCC*CC)+H=Ccy(C*CCCCJC) 6.75E13 0.000 4803.9 Ccy(C*CCC*CC)+H=Ccy(CJCC*CCC) 7.62E13 0.000 4206.4 Ccy(C*CCC*CC)+H=Ccy(C*CCCJCC) 6.75E13 0.000 4803.9 Ccy(C*CCC*CC)+H=Ccy(CCJCC*CC) 1.79E13 0.000 5616.5 C7H11r_R5_48=Ccy(C*CCC*C)+CH3 2.61E14 0.000 39363.3 C7H11r_R5_25=CH3+Ccy(C*CC*CC) 1.40E13 0.000 26720.2 C7H11r_R5_43=C*cy(CC*CCC)+CH3 2.59E13 0.000 27126.5 C7H11r_R5_6=Ccy(C*CCC*C)+CH3 1.15E14 0.000 38837.5 C7H11r_R5_74=C2H5+C5H6 1.86E13 0.000 25047.2 C7H11r_R5_60=CH3+Ccy(C*CC*CC) 2.59E13 0.000 27126.5 C7H11r_R5_50=CH3+Ccy(C*CC*CC) 2.61E14 0.000 39363.3 C7H11r_R5_51=CH3+Ccy(CC*CC*C) 5.17E13 0.000 27126.5 C7H11r_R5_52=CH3+Ccy(C*CCC*C) 2.59E13 0.000 27126.5 C7H11r_R5_59=C*cy(CCC*CC)+CH3 4.66E13 0.000 30424.7 C7H11r_R5_8=C*cy(CC*CCC)+CH3 2.61E14 0.000 39363.3 Ccy(CC*CCCCJ)=CH3+cy(C*CC*CCC) 2.59E13 0.000 27126.5 Ccy(CCJC*CCC)=CH3+cy(C*CC*CCC) 2.61E14 0.000 39363.3 !Ccy(CCJCC*CC)=CH3+cy(C*CCC*CC) 4.66E13 0.000 30424.7 C7H9r_Olef_2=fulvene+CH3 1.45E14 0.000 36065.1 C7H9r_R5_1=>fulvene+CH3 1.45E14 0.000 36065.1 Ccy(CCJC*CC*C)=CH3+C6H6 2.89E14 0.000 36065.1 C*CCJCCC+HO2=C6H12O2_Olef_1 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_1 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_2 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11Or_Olef_3+HO2=C6H12O3_Olef_2 3.35E10 0.600 -2105.6 DUP C5H6O2_Olef=>C5H5O+OH 1.59E20 -1.500 42857.5 C5H8O2_R5=>C5H7Or_R5+OH 1.59E20 -1.500 42857.5 C6H12O2_Olef_1=>CCCC*CCOJ+OH 1.59E20 -1.500 42857.5 C6H12O2_Olef_2=>C*CC(OJ)CCC+OH 1.59E20 -1.500 42857.5 C6H12O3_Olef=>C6H11O2r_4+OH 1.59E20 -1.500 42857.5 C6H12O3_Olef_2=>CC(OH)CC*CCOJ+OH 1.59E20 -1.500 42857.5 C5H7Or_R5=C*CCJCC*O 6.00E13 0.220 14098.6 C6H11O2r_4=C2H3CHO+C3H6OH2-1 9.00E13 0.220 14098.6 C*CC(OJ)CCC=NC3H7+C2H3CHO 9.00E13 0.220 14098.6 CC(OH)CC*CCOJ=CC(OH)CC*CC*O+H 3.52E10 1.000 18548.8 C6H11O2r_4=C6H10O2_Olef_3+H 1.76E10 1.000 18548.8 C*CC(OJ)CCC=C6H10O_Olef+H 1.76E10 1.000 18548.8 CCCC*CCOJ=C6H10O_Olef_11+H 3.52E10 1.000 18548.8 CC(OH)CC*CCOJ=C5H9Or_Olef+CH2O 8.10E14 0.000 23890.4 C6H11O2r_4=C2H3+C4H8O2 8.10E14 0.000 23890.4 C*CC(OJ)CCC=NC3H7CHO+C2H3 8.10E14 0.000 23890.4 CCCC*CCOJ=C5H9r_Olef_2+CH2O 8.10E14 0.000 23890.4 O2+CJcy(CC*CC*C)=C6H7O2r_Olef_3 5.20E11 0.230 -1579.8 O2+CJcy(CCC*CC)=COOJcy(CCC*CC) 5.20E11 0.230 -1579.8 O2+CJcy(CCCCC)=C(OOJ)cy(CCCCC) 5.20E11 0.230 -1579.8 O2+Ccy(CCCJCC)=C6H11O2r_R5_8 3.02E15 -0.920 -129.1 DUP O2+Ccy(CCCJCC)=C6H11O2r_R5_8 3.02E15 -0.920 -129.1 DUP O2+Ccy(CCCJCC)=C6H11O2r_R5_8 3.02E15 -0.920 -129.1 DUP O2+Ccy(CCCJCC)=C6H11O2r_R5_8 3.02E15 -0.920 -129.1 DUP O2+cy(C*CCCJCC)=JOOcy(CCC*CCC) 3.02E15 -0.920 -129.1 O2+C*cy(CCJC*CC)=C6H7O2r_Olef_7 2.90E7 1.590 1080.3 O2+C*cy(CCJC*CC)=C6H7O2r_R5_1 2.90E7 1.590 1080.3 O2+C*cy(CCJC*CC)=C6H7O2r_R5_2 2.90E7 1.590 1080.3 O2+C*cy(CCJCC*C)=C6H7O2r_Olef 2.90E7 1.590 1080.3 O2+C*cy(CCJCC*C)=C6H7O2r_R5 2.90E7 1.590 1080.3 O2+Ccy(CCJC*CC)=C6H9O2r_R5 2.90E7 1.590 1080.3 O2+Ccy(CCJC*CC)=C6H9O2r_R5_1 2.90E7 1.590 1080.3 O2+Ccy(CJC*CC*C)=C6H7O2r_Olef_4 2.90E7 1.590 1080.3 O2+Ccy(CJC*CC*C)=C6H7O2r_Olef_5 2.90E7 1.590 1080.3 O2+Ccy(CJC*CC*C)=C6H7O2r_Olef_6 2.90E7 1.590 1080.3 O2+cy(C*CC*CCJC)=C6H7O2r_Olef_1 5.80E7 1.590 1080.3 O2+cy(C*CC*CCJC)=C6H7O2r_Olef_2 5.80E7 1.590 1080.3 O2+cy(C*CCJCCC)=C6H9O2r_R6 5.80E7 1.590 1080.3 C6H9O2r_R5=C6H9O2r_R5_3 1.76E9 0.780 21849.4 C(OOJ)cy(CCCCC)=C6H11O2r_R5_11 1.64E11 0.130 19468.9 C6H11O2r_R5_8=C6H11O2r_R5_2 1.64E11 0.130 19468.9 C6H9O2r_R6=C6H9O2r_R6_1 1.64E11 0.130 19468.9 C6H11O2r_R5_8=C6H11O2r_R5_7 1.82E7 1.190 14999.6 C6H9O2r_R5=C6H9O2r_R5_4 1.12E5 2.010 12124.5 C6H9O2r_R5_1=C6H9O2r_R5_2 5.61E4 2.010 12124.5 COOJcy(CCC*CC)=CPcy(CCJC*CC) 0.56E5 2.010 12124.5 ! RDB: /2 to match CPD profile C6H7O2r_Olef_6=fulvene+HO2 8.66E9 0.930 29799.3 C6H11O2r_R5_8=C6H10_R5+HO2 5.77E9 0.930 29799.3 C6H11O2r_R5_8=Ccy(CCC*CC)+HO2 5.77E9 0.930 29799.3 C6H9O2r_R5_1=Ccy(CC*CC*C)+HO2 5.77E9 0.930 29799.3 C6H9O2r_R6=cy(C*CC*CCC)+HO2 5.77E9 0.930 29799.3 JOOcy(CCC*CCC)=cy(C*CCC*CC)+HO2 5.77E9 0.930 29799.3 C(OOJ)cy(CCCCC)=C*cy(CCCCC) +HO2 2.88E9 0.930 29799.3 C6H9O2r_R5=Ccy(C*CC*CC)+HO2 2.88E9 0.930 29799.3 COOJcy(CCC*CC)=C*cy(CCC*CC)+HO2 2.88E9 0.930 29799.3 C6H7O2r_Olef_2=C6H6+HO2 3.16E10 0.637 27578.2 C6H7O2r_R5=fulvene+HO2 3.16E10 0.637 27578.2 C6H7O2r_R5_2=fulvene+HO2 3.16E10 0.637 27578.2 JOOcy(CCC*CCC)=cy(C*CC*CCC)+HO2 3.16E10 0.637 27578.2 C6H11O2r_R5_11=cy(C*CCCC)+CH2O2H 14.50E13 0.000 26839.7 ! RDB x2 to match cy(C*CCCC) profile C6H11O2r_R5_2=CH3+C5H8O2_R5 4.66E13 0.000 30424.7 C6H9O2r_R5_4=CH3+C5H6O2_Olef 2.61E14 0.000 39363.3 CPcy(CCJC*CC)=C5H6+CH2O2H 4.06E14 0.000 35778.3 ! Bugler values (5.82E+05 2.4 22790)do not take into account resonace stablization! CPC*CCJC*C=CPcy(CCJC*CC) 3.74E10 0.000 21964.1 DUP CPC*CCJC*C=CPcy(CCJC*CC) 3.74E10 0.000 23493.7 DUP C*CCJCCC+HO2=C6H12O2_Olef_2 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_2 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_1 3.35E10 0.600 -2105.6 DUP C*CCJCCC+HO2=C6H12O2_Olef_1 3.35E10 0.600 -2105.6 DUP C*CCJCCCP+HO2=C6H12O4_Olef_20 3.35E10 0.600 -2105.6 DUP C*CCJCCCP+HO2=C6H12O4_Olef_20 3.35E10 0.600 -2105.6 DUP C*CCJCCCP+HO2=C6H12O4_Olef_23 3.35E10 0.600 -2105.6 DUP C*CCJCCCP+HO2=C6H12O4_Olef_23 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_12 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_12 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_12 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_12 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_14+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_15 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_18 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_18 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_18 3.35E10 0.600 -2105.6 DUP C6H11O2r_20+HO2=C6H12O4_Olef_18 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_4 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_4 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_4 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_4 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_2 3.35E10 0.600 -2105.6 DUP C6H11O2r_4(m3)+HO2=C6H12O4_Olef_2 3.35E10 0.600 -2105.6 DUP C*CC*CCOOH=>C5H7Or_Olef_1+OH 1.59E20 -1.500 42857.5 C*CC(OOH)C*C=>C5H7Or_Olef_3+OH 1.59E20 -1.500 42857.5 C5H8O3_Olef_1=>C5H7O2r_Olef_1+OH 1.59E20 -1.500 42857.5 C5H8O3_Olef_3=>C5H7O2r_Olef_3+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_4=>C6H9O2r_Olef(m4)+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_10=>C6H9O2r_Olef_10+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_12=>C6H9O2r_Olef_12+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_15=>C6H9O2r_Olef_14+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_17=>C6H9O2r_Olef_17+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_18=>C6H9O2r_Olef(m1)+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_2=>C6H9O2r_Olef_2+OH 1.59E20 -1.500 42857.5 C6H10O3_Olef_7=>C6H9O2r_Olef_7+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_4=>C6H11O3r_5(m0)+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_4=>C6H11O3r_7(m5)+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_15=>C6H11O3r_28+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_15=>C6H11O3r_19+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_12=>C6H11O3r_23+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_12=>C6H11O3r_20+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_18=>C6H11O3r_32+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_18=>C6H11O3r_38+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_20=>C6H11O3r_46+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_20=>C6H11O3r_47+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_23=>C6H11O3r_40+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_23=>C6H11O3r_43+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_2=>C6H11O3r_10+OH 1.59E20 -1.500 42857.5 C6H12O4_Olef_2=>C6H11O3r_13+OH 1.59E20 -1.500 42857.5 C5H7O2r_Olef_3=C2H3CHO+CH2CHO 3.00E13 0.220 14098.6 C6H11O3r_13=CH3+C5H8O3_Olef_1 9.00E13 0.220 14098.6 C6H11O3r_13=CH3CHO+C4H7O2r_Olef 9.00E13 0.220 14098.6 C6H11O3r_5(m0)=C4H7O2r_Olef_1+CH3CHO 9.00E13 0.220 14098.6 C6H11O3r_5(m0)=C5H8O3_Olef_3+CH3 9.00E13 0.220 14098.6 C6H11O3r_19=C2H5+C4H6O3_Olef 9.00E13 0.220 14098.6 C6H11O3r_20=C2H3CHO+C3H7O2r_2 9.00E13 0.220 14098.6 C6H11O3r_23=C2H5+C4H6O3_Olef_3 9.00E13 0.220 14098.6 C6H11O3r_23=C2H5CHO+C3H5O2r_Olef_1 9.00E13 0.220 14098.6 C6H11O3r_32=C5H9O2r_Olef_4+CH2O 9.00E13 0.220 14098.6 C6H11O3r_38=C5H8O_Olef_1+CH2O2H 9.00E13 0.220 14098.6 C6H11O3r_43=C5H9O2r_Olef_5+CH2O 3.00E13 0.220 14098.6 C6H11O3r_46=C5H9O2r_Olef_8+CH2O 3.00E13 0.220 14098.6 C6H11O3r_47=C2H3CHO+C3H6OOH1-3 3.00E13 0.220 14098.6 C6H11O3r_7(m5)=C2H3CHO+C3H6OOH1-2 9.00E13 0.220 14098.6 C6H9O2r_Olef(m4)=CH3+C5H6O2_Olef_1 9.00E13 0.220 14098.6 C6H9O2r_Olef(m4)=CH3CHO+C*CCJC*O 9.00E13 0.220 14098.6 C6H9O2r_Olef_10=C4H4O2_Olef_2+C2H5 9.00E13 0.220 14098.6 C6H9O2r_Olef_12=C2H5+C4H4O2_Olef_1 9.00E13 0.220 14098.6 C6H9O2r_Olef_17=C5H7Or_Olef_4+CH2O 3.00E13 0.220 14098.6 C6H9O2r_Olef(m1)=C5H7Or_Olef_6+CH2O 3.00E13 0.220 14098.6 C6H9O2r_Olef_2=C4H5Or_Olef_1+CH3CHO 9.00E13 0.220 14098.6 C6H9O2r_Olef_2=C5H6O2_Olef_2+CH3 9.00E13 0.220 14098.6 C5H7O2r_Olef_1=C5H6O2_Olef_1+H 1.17E10 1.000 18548.8 C5H7O2r_Olef_3=C5H6O2_Olef_2+H 5.87E9 1.000 18548.8 C5H7Or_Olef_1=C5H6O_Olef_1+H 1.17E10 1.000 18548.8 C5H7Or_Olef_3=C5H6O_Olef_2+H 1.17E10 1.000 18548.8 C6H11O3r_10=C6H10O3_Olef_4+H 3.52E10 1.000 18548.8 C6H11O3r_28=C6H10O3_Olef_12+H 3.52E10 1.000 18548.8 C6H11O3r_19=C6H10O3_Olef_7+H 1.76E10 1.000 18548.8 C6H11O3r_20=C6H10O3_Olef_10+H 1.76E10 1.000 18548.8 C6H11O3r_38=C6H10O3_Olef_15+H 1.76E10 1.000 18548.8 C6H11O3r_40=C6H10O3_Olef_17+H 1.17E10 1.000 18548.8 C6H11O3r_47=C6H10O3_Olef_18+H 5.87E9 1.000 18548.8 C6H11O3r_7(m5)=C6H10O3_Olef_2+H 1.76E10 1.000 18548.8 C6H9O2r_Olef_12=C6H8O2_Olef_1+H 1.76E10 1.000 18548.8 C6H9O2r_Olef_7=C6H8O2_Olef_1+H 3.52E10 1.000 18548.8 C5H7O2r_Olef_1=C4H5Or_Olef+CH2O 2.70E14 0.000 23890.4 C5H7O2r_Olef_3=C2H3+C3H4O2 2.70E14 0.000 23890.4 C5H7Or_Olef_1=C4H5-N+CH2O 2.70E14 0.000 23890.4 C5H7Or_Olef_3=C2H3+C2H3CHO 5.40E14 0.000 23890.4 C6H11O3r_10=C5H9O2r_Olef_1+CH2O 8.10E14 0.000 23890.4 C6H11O3r_28=C5H9O2r_Olef_2+CH2O 8.10E14 0.000 23890.4 C6H11O3r_19=C2H5CHO+C3H5O2r_Olef 8.10E14 0.000 23890.4 C6H11O3r_20=C2H3+NC4KET12 8.10E14 0.000 23890.4 C6H11O3r_38=C4H71-1+C2H4O3 8.10E14 0.000 23890.4 C6H11O3r_40=C5H9O2r_Olef_7+CH2O 2.70E14 0.000 23890.4 C6H11O3r_47=C2H3+NC4KET14 2.70E14 0.000 23890.4 C6H11O3r_7(m5)=C2H3+NC4KET13 8.10E14 0.000 23890.4 C6H9O2r_Olef_12=C2H5CHO+CJ*CC*O 8.10E14 0.000 23890.4 C6H9O2r_Olef_7=C5H7Or_Olef(m6)+CH2O 8.10E14 0.000 23890.4 O2+C*CCCCCJ=C*CCCCCOOJ 5.20E11 0.230 -1579.8 O2+C6H11=C6H11O2r_1(m2) 3.02E15 -0.920 -129.1 DUP O2+C6H11=C6H11O2r_1(m2) 3.02E15 -0.920 -129.1 DUP O2+C6H11r_Olef=C6H11O2r_9 3.02E15 -0.920 -129.1 DUP O2+C6H11r_Olef=C6H11O2r_9 3.02E15 -0.920 -129.1 DUP O2+C*CCJCCC=C6H11O2r_16 2.90E7 1.590 1080.3 DUP O2+C*CCJCCC=C6H11O2r_16 2.90E7 1.590 1080.3 DUP O2+C*CCJCCC=C6H11O2r_18 2.90E7 1.590 1080.3 DUP O2+C*CCJCCC=C6H11O2r_18 2.90E7 1.590 1080.3 DUP C6H11O2r_1(m2)=C6H11O2r_1 7.68E12 -0.130 34358.6 C*CCCCCOOJ=C*CCCCJCP 4.66E7 1.400 28658.5 C6H11O2r_1(m2)=C6H11O2r_3 4.66E7 1.400 28658.5 C6H11O2r_16=C6H11O2r_24 4.66E7 1.400 28658.5 C6H11O2r_9=C6H11O2r_13 4.66E7 1.400 28658.5 C6H11O2r_9=C6H11O2r_14 9.82E0 2.655 18214.2 C6H11O2r_9=C6H11O2r_15 1.76E9 0.780 21849.4 C*CCCCCOOJ=C*CCCJCCP 1.64E11 0.130 19468.9 C6H11O2r_16=C6H11O2r_22 1.64E11 0.130 19468.9 C6H11O2r_1(m2)=C6H11O2r_4(m3) 1.12E5 2.010 12124.5 C6H11O2r_16=C6H11O2r_23 6.18E7 1.000 21070.2 C6H11O2r_18=C6H11O2r_20 8.94E6 1.290 14239.6 C*CCCCCOOJ=C*CCJCCCP 2.58E7 0.960 14289.8 C6H11O2r_1(m2)=C6H10+HO2 8.66E9 0.930 29799.3 C*CCCCCOOJ=C6H10+HO2 5.77E9 0.930 29799.3 C6H11O2r_1(m2)=C6H10_Olef_3+HO2 5.77E9 0.930 29799.3 C6H11O2r_16=C6H10_Olef_1+HO2 5.77E9 0.930 29799.3 C6H11O2r_9=C6H10_Olef_3+HO2 5.77E9 0.930 29799.3 C6H11O2r_9=C6H10_Olef_1+HO2 3.16E10 0.637 27578.2 C*CCCCJCP=C3H5-A+AC3H5OOH 9.15E12 0.000 20554.0 C*CCCJCCP=C*CCC*C+CH2O2H 6.65E13 0.000 26935.3 C*CCJCCCP=C4H6+C2H4O2H 1.72E14 0.000 37379.6 C6H11O2r_13=C3H5-A+C3H6O2_Olef_1 9.78E12 0.000 19526.3 C6H11O2r_14=C4H6O2_Olef_1+C2H5 1.83E14 0.000 36351.9 C6H11O2r_15=C4H7O2r_Olef_3+C2H4 1.71E14 0.000 25118.9 C6H11O2r_20=CH3+C*CC*CCOOH 2.39E14 0.000 39458.9 C6H11O2r_24=CH3+C*CC(OOH)C*C 4.27E13 0.000 30520.3 C6H11O2r_22=C3H6+C3H5O2r_Olef_1 4.27E13 0.000 30520.3 C6H11O2r_23=C2H4+C4H7O2r_Olef_1 5.05E13 0.000 28632.2 C6H11O2r_1=C4H71-4+C2H3OOH 5.40E13 0.000 27604.5 C6H11O2r_3=C5H8O2_Olef+CH3 4.57E13 0.000 29492.6 C6H11O2r_4(m3)=C4H6+C2H5O2r 5.80E14 0.000 33866.3 C6H11O2r_13=C6H10_Olef_3+HO2 1.83E10 0.790 15099.6 C6H11O2r_14=C6H10_Olef_1+HO2 1.83E10 0.790 15099.6 C6H11O2r_20=C6H10_Olef_1+HO2 1.83E10 0.790 15099.6 C6H11O2r_24=C6H10_Olef_1+HO2 1.83E10 0.790 15099.6 C6H11O2r_3=C6H10_Olef_3+HO2 1.83E10 0.790 15099.6 C6H11O2r_13=C6H10O_Olef_3+OH 2.28E8 1.290 9889.8 C6H11O2r_14=C6H10O_Olef_12+OH 2.28E8 1.290 9889.8 C6H11O2r_20=C6H10O_Olef_22+OH 2.28E8 1.290 9889.8 C6H11O2r_24=C6H10O_Olef_12+OH 2.28E8 1.290 9889.8 C6H11O2r_3=C6H10O_Olef_3+OH 2.28E8 1.290 9889.8 C*CCCJCCP=C6H10O_Olef_14+OH 4.58E15 -1.080 18438.9 C6H11O2r_15=C6H10O_Olef_14+OH 9.16E15 -1.080 18438.9 C6H11O2r_22=C6H10O_Olef_(m7)+OH 4.58E15 -1.080 18438.9 !C6H11O2r_4(m3)=C6H10O_Olef_(m7)+OH 4.58E15 -1.080 18438.9 ! RDB C*CCJCCCP=C6H10O_Olef_25+OH 3.50E10 0.100 9330.6 C6H11O2r_23=C6H10O_Olef_25+OH 7.00E10 0.100 9330.6 C6H11O2r_14=C6H10O_Olef_17+OH 3.50E10 0.100 9330.6 C6H11O2r_20=C6H10O_Olef_17+OH 3.50E10 0.100 9330.6 C*CC*CCJ+HO2=C*CC*CCOOH 6.70E10 0.600 -2105.6 DUP C*CC*CCJ+HO2=C*CC*CCOOH 6.70E10 0.600 -2105.6 DUP C*CC*CCJ+HO2=C*CC(OOH)C*C 6.70E10 0.600 -2105.6 Ccy(CJC*CC*C)+CH3=Ccy(C(C)C*CC*C) 8.34E14 -0.700 -500.0 Ccy(CJC*CC*C)+CH3=Ccy(CC(C)*CC*C) 8.34E14 -0.700 -500.0 Ccy(CJC*CC*C)+CH3=Ccy(CC*C(C)C*C) 8.34E14 -0.700 -500.0 Ccy(CC(C)*CC*C)=Ccy(C*C(C)C*CC) 7.04E8 1.200 24808.2 Ccy(CC*C(C)C*C)=Ccy(C*CC(C)*CC) 7.04E8 1.200 24808.2 Ccy(CC*C(C)C*C)=Ccy(C*CC*C(C)C) 7.04E8 1.200 24808.2 Ccy(C*C(C)C*CC)=Ccy(C*CCC*C(C)) 2.21E7 2.100 25095.0 C*CCcyCJC*CC*C=C*CCJcyCC*CC*C 1.47E-3 4.910 40391.0 C*CCJcyCC*CC*C=C*CC*cyCCJC*CC 1.10E7 1.540 13407.9 C*CC*cyCCJC*CC=C*CC*cyCCJCC*C 9.20E3 2.810 30209.6 C*CCJcyCC*CC*C=bicyclicC8H9 1.60E11 0.170 4397.6 bicyclicC8H9=C*CcyCC*CC*CCJ 8.50E11 0.410 16706.1 C*CcyCC*CC*CCJ=C6H5C2H3+H 9.00E8 1.300 27389.4 C*CCcyCC*CC*C=C*CCcy(C*CC*CC) 7.04E8 1.200 24808.2 C*CCcy(C*CC*CC)=C*CCcy(C*CCC*C) 5.52E6 2.100 25095.0 C2H3+C*CCcy(C*CC*CC)=C2H4+C*CC*cyCCJC*CC 1.73E13 0.000 5114.6 C2H3+C*CCcy(C*CC*CC)=C2H4+C*CCcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+C*CCcy(C*CCC*C)=C2H4+C*CC*cyCCJCC*C 1.73E13 0.000 5114.6 C2H3+C*CCcy(C*CCC*C)=C2H4+C*CCcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+C*CCcyCC*CC*C=C2H4+C*CCJcyCC*CC*C 1.61E13 0.000 7361.2 C2H3+C*CCcyCC*CC*C=C2H4+C*CCcyCJC*CC*C 8.52E12 0.000 15367.7 C2H5+C*CCcy(C*CC*CC)=C2H6+C*CC*cyCCJC*CC 2.89E12 0.000 11209.1 C2H5+C*CCcy(C*CC*CC)=C2H6+C*CCcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+C*CCcy(C*CCC*C)=C2H6+C*CC*cyCCJCC*C 2.89E12 0.000 11209.1 C2H5+C*CCcy(C*CCC*C)=C2H6+C*CCcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+C*CCcyCC*CC*C=C2H6+C*CCJcyCC*CC*C 2.69E12 0.000 13455.7 C2H5+C*CCcyCC*CC*C=C2H6+C*CCcyCJC*CC*C 1.42E12 0.000 21462.2 C3H5-A+C*CCcy(C*CC*CC)=C3H6+C*CC*cyCCJC*CC 3.85E13 0.000 24179.2 C3H5-A+C*CCcy(C*CCC*C)=C3H6+C*CC*cyCCJCC*C 3.85E13 0.000 24179.2 C3H5-A+C*CCcyCC*CC*C=C3H6+C*CCJcyCC*CC*C 3.58E13 0.000 24425.8 CH3+C*CCcy(C*CC*CC)=CH4+C*CC*cyCCJC*CC 1.78E13 0.000 9918.5 CH3+C*CCcy(C*CCC*C)=CH4+C*CC*cyCCJCC*C 1.78E13 0.000 9918.5 CH3+C*CCcyCC*CC*C=CH4+C*CCJcyCC*CC*C 1.66E13 0.000 12165.1 H+C*CCcy(C*CC*CC)=H2+C*CC*cyCCJC*CC 2.01E14 0.000 6190.1 H+C*CCcy(C*CC*CC)=H2+C*CCcyCJC*CC*C 2.01E14 0.000 6190.1 H+C*CCcy(C*CCC*C)=H2+C*CC*cyCCJCC*C 2.01E14 0.000 6190.1 H+C*CCcy(C*CCC*C)=H2+C*CCcyCJC*CC*C 2.01E14 0.000 6190.1 H+C*CCcyCC*CC*C=H2+C*CCJcyCC*CC*C 1.52E14 0.000 7170.0 H+C*CCcyCC*CC*C=H2+C*CCcyCJC*CC*C 4.39E13 0.000 5114.6 OH+C*CCcy(C*CC*CC)=H2O+C*CC*cyCCJC*CC 5.20E5 2.300 -1362.3 OH+C*CCcy(C*CC*CC)=H2O+C*CCcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+C*CCcy(C*CCC*C)=H2O+C*CC*cyCCJCC*C 5.20E5 2.300 -1362.3 OH+C*CCcy(C*CCC*C)=H2O+C*CCcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+C*CCcyCC*CC*C=H2O+C*CCJcyCC*CC*C 5.20E5 2.300 -1362.3 OH+C*CCcyCC*CC*C=H2O+C*CCcyCJC*CC*C 2.60E5 2.300 -1362.3 HO2+C*CCcy(C*CC*CC)=H2O2+C*CC*cyCCJC*CC 5.12E-2 4.400 13546.5 HO2+C*CCcy(C*CC*CC)=H2O2+C*CCcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+C*CCcy(C*CCC*C)=H2O2+C*CC*cyCCJCC*C 5.12E-2 4.400 13546.5 HO2+C*CCcy(C*CCC*C)=H2O2+C*CCcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+C*CCcyCC*CC*C=H2O2+C*CCJcyCC*CC*C 5.12E-2 4.400 13546.5 HO2+C*CCcyCC*CC*C=H2O2+C*CCcyCJC*CC*C 2.56E-2 4.400 13546.5 CCcyCJC*CC*C=CCJcyCC*CC*C 1.47E-3 4.910 40391.0 CCJcyCC*CC*C=CC*cy(CCJC*CC) 1.10E7 1.540 13407.9 CC*cy(CCJC*CC)=CC*cy(CCJCC*C) 2.30E3 2.810 30209.6 CCJcyCC*CC*C=bicyclicC7H9 1.60E11 0.170 4397.6 bicyclicC7H9=Ccy(CCJC*CC*C) 8.50E11 0.410 16706.1 CCcyCC*CC*C=CCcyC*CC*CC 7.04E8 1.200 24808.2 CCcyC*CC*CC=CCcyC*CCC*C 1.66E7 2.100 25095.0 C*CC*cyCC*CC*C+H=C*CCcyCJC*CC*C 1.70E9 1.460 -700.3 C*CC*cyCC*CC*C+H=C*CCJcyCC*CC*C 6.50E7 1.760 2000.4 C*CC*cyCC*CC*C+H=C*CC*cyCCJCC*C 1.75E9 1.520 901.0 C*CC*cyCC*CC*C+H=C*CC*cyCCJC*CC 3.66E9 1.480 399.1 C10H10=C10H10_2 1.41E9 1.200 24808.2 C10H10_2=C10H10_1 7.04E8 1.200 24808.2 C10H10_3=C10H10_5 7.04E8 1.200 24808.2 C10H10_2=C10H10_3 5.52E6 2.100 25095.0 C10H10_5=C10H10_1 5.52E6 2.100 25095.0 C10H10_5=C10H10_4 5.52E6 2.100 25095.0 C2H3+C10H10=C2H4+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+C10H10_1=C2H4+CPD*cyCC*CCJC 3.41E13 0.000 15367.7 C2H3+C10H10_2=C2H4+CPD*cyCC*CCJC 8.52E12 0.000 15367.7 C2H3+C10H10_2=C2H4+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+C10H10_3=C2H4+CPD*cyCC*CCCJ 8.52E12 0.000 15367.7 C2H3+C10H10_3=C2H4+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C2H3+C10H10_4=C2H4+CPD*cyCC*CCCJ 3.41E13 0.000 15367.7 C2H3+C10H10_5=C2H4+CPD*cyCC*CCCJ 1.70E13 0.000 15367.7 C2H3+C10H10_5=C2H4+CPD*cyCC*CCJC 1.70E13 0.000 15367.7 C2H5+C10H10=C2H6+CPDcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+C10H10_1=C2H6+CPD*cyCC*CCJC 5.69E12 0.000 21462.2 C2H5+C10H10_2=C2H6+CPD*cyCC*CCJC 1.42E12 0.000 21462.2 C2H5+C10H10_2=C2H6+CPDcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+C10H10_3=C2H6+CPD*cyCC*CCCJ 1.42E12 0.000 21462.2 C2H5+C10H10_3=C2H6+CPDcyCJC*CC*C 2.85E12 0.000 21462.2 C2H5+C10H10_4=C2H6+CPD*cyCC*CCCJ 5.69E12 0.000 21462.2 C2H5+C10H10_5=C2H6+CPD*cyCC*CCCJ 2.85E12 0.000 21462.2 C2H5+C10H10_5=C2H6+CPD*cyCC*CCJC 2.85E12 0.000 21462.2 C3H3+C10H10=C3H4-A+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10=C3H4-P+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10_1=C3H4-A+CPD*cyCC*CCJC 2.01E13 0.000 28751.7 C3H3+C10H10_1=C3H4-P+CPD*cyCC*CCJC 2.01E13 0.000 28751.7 C3H3+C10H10_2=C3H4-A+CPD*cyCC*CCJC 5.03E12 0.000 28751.7 C3H3+C10H10_2=C3H4-A+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10_2=C3H4-P+CPD*cyCC*CCJC 5.03E12 0.000 28751.7 C3H3+C10H10_2=C3H4-P+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10_3=C3H4-A+CPD*cyCC*CCCJ 5.03E12 0.000 28751.7 C3H3+C10H10_3=C3H4-A+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10_3=C3H4-P+CPD*cyCC*CCCJ 5.03E12 0.000 28751.7 C3H3+C10H10_3=C3H4-P+CPDcyCJC*CC*C 1.01E13 0.000 28751.7 C3H3+C10H10_4=C3H4-A+CPD*cyCC*CCCJ 2.01E13 0.000 28751.7 C3H3+C10H10_4=C3H4-P+CPD*cyCC*CCCJ 2.01E13 0.000 28751.7 C3H3+C10H10_5=C3H4-A+CPD*cyCC*CCCJ 1.01E13 0.000 28751.7 C3H3+C10H10_5=C3H4-A+CPD*cyCC*CCJC 1.01E13 0.000 28751.7 C3H3+C10H10_5=C3H4-P+CPD*cyCC*CCCJ 1.01E13 0.000 28751.7 C3H3+C10H10_5=C3H4-P+CPD*cyCC*CCJC 1.01E13 0.000 28751.7 !C3H5-A+C10H10=C3H6+CPDcyCJC*CC*C 3.79E13 0.000 32432.3 !C3H5-A+C10H10_1=C3H6+CPD*cyCC*CCJC 7.58E13 0.000 32432.3 !C3H5-A+C10H10_2=C3H6+CPD*cyCC*CCJC 1.89E13 0.000 32432.3 !C3H5-A+C10H10_2=C3H6+CPDcyCJC*CC*C 3.79E13 0.000 32432.3 !C3H5-A+C10H10_3=C3H6+CPD*cyCC*CCCJ 1.89E13 0.000 32432.3 !C3H5-A+C10H10_3=C3H6+CPDcyCJC*CC*C 3.79E13 0.000 32432.3 !C3H5-A+C10H10_4=C3H6+CPD*cyCC*CCCJ 7.58E13 0.000 32432.3 !C3H5-A+C10H10_5=C3H6+CPD*cyCC*CCCJ 3.79E13 0.000 32432.3 !C3H5-A+C10H10_5=C3H6+CPD*cyCC*CCJC 3.79E13 0.000 32432.3 C3H5-S+C10H10=C3H6+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C3H5-S+C10H10_1=C3H6+CPD*cyCC*CCJC 3.41E13 0.000 15367.7 C3H5-S+C10H10_2=C3H6+CPD*cyCC*CCJC 8.52E12 0.000 15367.7 C3H5-S+C10H10_2=C3H6+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C3H5-S+C10H10_3=C3H6+CPD*cyCC*CCCJ 8.52E12 0.000 15367.7 C3H5-S+C10H10_3=C3H6+CPDcyCJC*CC*C 1.70E13 0.000 15367.7 C3H5-S+C10H10_4=C3H6+CPD*cyCC*CCCJ 3.41E13 0.000 15367.7 C3H5-S+C10H10_5=C3H6+CPD*cyCC*CCCJ 1.70E13 0.000 15367.7 C3H5-S+C10H10_5=C3H6+CPD*cyCC*CCJC 1.70E13 0.000 15367.7 C3H5-T+C10H10=C3H6+CPDcyCJC*CC*C 1.26E13 0.000 16371.5 C3H5-T+C10H10_1=C3H6+CPD*cyCC*CCJC 2.53E13 0.000 16371.5 C3H5-T+C10H10_2=C3H6+CPD*cyCC*CCJC 6.31E12 0.000 16371.5 C3H5-T+C10H10_2=C3H6+CPDcyCJC*CC*C 1.26E13 0.000 16371.5 C3H5-T+C10H10_3=C3H6+CPD*cyCC*CCCJ 6.31E12 0.000 16371.5 C3H5-T+C10H10_3=C3H6+CPDcyCJC*CC*C 1.26E13 0.000 16371.5 C3H5-T+C10H10_4=C3H6+CPD*cyCC*CCCJ 2.53E13 0.000 16371.5 C3H5-T+C10H10_5=C3H6+CPD*cyCC*CCCJ 1.26E13 0.000 16371.5 C3H5-T+C10H10_5=C3H6+CPD*cyCC*CCJC 1.26E13 0.000 16371.5 !CH3+C10H10=CH4+CPDcyCJC*CC*C 1.76E13 0.000 20171.6 !CH3+C10H10_1=CH4+CPD*cyCC*CCJC 3.51E13 0.000 20171.6 !CH3+C10H10_2=CH4+CPD*cyCC*CCJC 8.78E12 0.000 20171.6 !CH3+C10H10_2=CH4+CPDcyCJC*CC*C 1.76E13 0.000 20171.6 !CH3+C10H10_3=CH4+CPD*cyCC*CCCJ 8.78E12 0.000 20171.6 !CH3+C10H10_3=CH4+CPDcyCJC*CC*C 1.76E13 0.000 20171.6 !CH3+C10H10_4=CH4+CPD*cyCC*CCCJ 3.51E13 0.000 20171.6 !CH3+C10H10_5=CH4+CPD*cyCC*CCCJ 1.76E13 0.000 20171.6 !CH3+C10H10_5=CH4+CPD*cyCC*CCJC 1.76E13 0.000 20171.6 !H+C10H10=H2+CPDcyCJC*CC*C 1.03E14 0.000 5210.2 !H+C10H10_1=H2+CPD*cyCC*CCJC 4.03E14 0.000 6190.1 !H+C10H10_2=H2+CPD*cyCC*CCJC 3.19E14 0.000 15869.6 !H+C10H10_2=H2+CPDcyCJC*CC*C 2.01E14 0.000 6190.1 !H+C10H10_3=H2+CPD*cyCC*CCCJ 3.19E14 0.000 15869.6 !H+C10H10_3=H2+CPDcyCJC*CC*C 2.01E14 0.000 6190.1 !H+C10H10_4=H2+CPD*cyCC*CCCJ 4.03E14 0.000 6190.1 !H+C10H10_5=H2+CPD*cyCC*CCCJ 2.01E14 0.000 6190.1 !H+C10H10_5=H2+CPD*cyCC*CCJC 2.01E14 0.000 6190.1 OH+C10H10=H2O+CPDcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+C10H10_1=H2O+CPD*cyCC*CCJC 1.04E6 2.300 -1362.3 OH+C10H10_2=H2O+CPD*cyCC*CCJC 2.60E5 2.300 -1362.3 OH+C10H10_2=H2O+CPDcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+C10H10_3=H2O+CPD*cyCC*CCCJ 2.60E5 2.300 -1362.3 OH+C10H10_3=H2O+CPDcyCJC*CC*C 5.20E5 2.300 -1362.3 OH+C10H10_4=H2O+CPD*cyCC*CCCJ 1.04E6 2.300 -1362.3 OH+C10H10_5=H2O+CPD*cyCC*CCCJ 5.20E5 2.300 -1362.3 OH+C10H10_5=H2O+CPD*cyCC*CCJC 5.20E5 2.300 -1362.3 HO2+C10H10=H2O2+CPDcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+C10H10_1=H2O2+CPD*cyCC*CCJC 1.02E-1 4.400 13546.5 HO2+C10H10_2=H2O2+CPD*cyCC*CCJC 2.56E-2 4.400 13546.5 HO2+C10H10_2=H2O2+CPDcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+C10H10_3=H2O2+CPD*cyCC*CCCJ 2.56E-2 4.400 13546.5 HO2+C10H10_3=H2O2+CPDcyCJC*CC*C 5.12E-2 4.400 13546.5 HO2+C10H10_4=H2O2+CPD*cyCC*CCCJ 1.02E-1 4.400 13546.5 HO2+C10H10_5=H2O2+CPD*cyCC*CCCJ 5.12E-2 4.400 13546.5 HO2+C10H10_5=H2O2+CPD*cyCC*CCJC 5.12E-2 4.400 13546.5 C3H5-A+C3H4-A=C3H6+C3H3 9.87E+13 0.000 32432.3 C3H5-A+C3H4-P=C3H6+C3H3 5.27E+13 0.000 26815.8 C3H5-A+C3H6=C3H6+C3H5-S 1.89E+13 0.000 32432.3 C3H5-A+C3H6=C3H6+C3H5-T 2.12E+13 0.000 30233.5 C*CJCCC*C=C6H9r_R5_7 3.74E10 0.000 14363.9 CJ*CCCC*C=cy(C*CCCJCC) 5.22E9 0.000 7217.8 CJ*CCCC*C=CJcy(CC*CCC) 1.40E10 0.000 6649.9 C6H11=CJcy(CCCC)C 1.35E+06 1.48 12200 ! RDB changed to Kun - original 1.00E11 0.000 17481.2 C*CC(C)CCJ=CJcy(CCCC)C 1.35E+06 1.48 12200 ! RDB changed to Kun - original 2.00E11 0.000 18604.5 C*CC(C)CCJ=C4H71-3+C2H4 1.23E13 0.000 19311.2 C*CC(C)CCJ=Ccy(CCJCCC) 7.25E+07 0.83 14100 ! RDB changed to Kun - original 7.48E10 0.000 17662.1 C*C*CcyCC*CC*C+H=C*CCJcyCC*CC*C 5.50E13 0.000 6476.9 DUP C*C*CcyCC*CC*C+H=C*CCJcyCC*CC*C 5.74E13 0.000 5903.3 DUP C*CcyCC*CC*C+H=CCJcyCC*CC*C 5.56E13 0.000 3847.9 C*CcyCC*CC*C+H=CJCcyCC*CC*C 6.46E13 0.000 5377.5 C*cy(CC*CC*CC)+H=C*cy(CC*CCCJC) 8.20E13 0.000 5377.5 C*cy(CC*CC*CC)+H=C*cy(CCC*CCJC) 7.43E13 0.000 4278.1 C*cy(CC*CC*CC)+H=CJcy(C*CC*CCC) 6.11E13 0.000 3704.5 C*cy(CC*CC*CC)+H=CJcy(C*CCC*CC) 7.43E13 0.000 4278.1 C*cy(CC*CC*CC)+H=CJcy(CC*CC*CC) 2.53E13 0.000 6739.8 C*cy(CC*CC*CC)+H=Ccy(CJCC*CC*C) 5.61E13 0.000 2294.4 C*cy(CC*CCC*C)+H=C*cy(CC*CCCJC) 1.64E14 0.000 5377.5 C*cy(CC*CCC*C)+H=C7H9r_Olef 1.22E14 0.000 3704.5 C*cy(CC*CCC*C)+H=C7H9r_Olef_1 6.78E13 0.000 7456.8 C*cy(CC*CCC*C)+H=Ccy(C*CCJCC*C) 1.01E14 0.000 1696.9 C*C*CCCJC*C=CJcy(C*CCC*CC) 5.22E9 0.000 19574.1 CJcy(C*CC*CCC)=Ccy(C*CCCJC*C) 2.40E12 0.000 48517.0 CJcy(C*CCC*CC)=Ccy(C*CCCJC*C) 2.40E12 0.000 56523.5 CJcy(CC*CC*CC)=Ccy(CCJC*CC*C) 4.80E12 0.000 37546.9 C4H6+C3H3=C*C*CCCJC*C 3.19E12 0.000 3585.0 CH3+C*cy(CC*CC*CC)=CH4+C7H7 1.76E13 0.000 20171.6 CH3+C*cy(CC*CCC*C)=CH4+C7H7 1.76E13 0.000 20171.6 H+C*cy(CC*CC*CC)=H2+C7H7 2.01E14 0.000 6190.1 H+C*cy(CC*CCC*C)=H2+C7H7 2.01E14 0.000 6190.1 OH+C*cy(CC*CC*CC)=H2O+C7H7 5.20E5 2.300 -1362.3 OH+C*cy(CC*CCC*C)=H2O+C7H7 5.20E5 2.300 -1362.3 HO2+C*cy(CC*CC*CC)=H2O2+C7H7 5.12E-2 4.400 13546.5 HO2+C*cy(CC*CCC*C)=H2O2+C7H7 5.12E-2 4.400 13546.5 C2H3+Ccy(CCC*CCC)=C2H4+CJcy(CCC*CCC) 2.31E13 0.000 12451.9 C2H3+Ccy(CCC*CCC)=C2H4+Ccy(CCC*CCJC) 1.20E13 0.000 6142.3 C2H3+Ccy(CCC*CCC)=C2H4+Ccy(CCJCC*CC) 1.65E13 0.000 10157.5 C2H3+Ccy(CCC*CCC)=C2H4+Ccy(CCJC*CCC) 1.21E13 0.000 6142.3 C2H3+Ccy(CCC*CCC)=C2H4+Ccy(CJCC*CCC) 9.99E12 0.000 7982.6 C2H3+Ccy(CC*CCCC)=C2H4+Ccy(CCJC*CCC) 1.20E13 0.000 6142.3 C2H3+Ccy(CC*CCCC)=C2H4+CJcy(CC*CCCC) 3.01E13 0.000 12882.1 C2H3+Ccy(CC*CCCC)=C2H4+Ccy(CC*CCCJC) 1.64E13 0.000 10157.5 C2H3+Ccy(CC*CCCC)=C2H4+Ccy(CC*CCCCJ) 1.64E13 0.000 10157.5 C2H3+Ccy(CC*CCCC)=C2H4+Ccy(CJC*CCCC) 4.07E12 0.000 5473.1 C2H3+Ccy(C*CCCCC)=C2H4+Ccy(C*CCCJCC) 1.64E13 0.000 10157.5 C2H3+Ccy(C*CCCCC)=C2H4+Ccy(C*CCCCJC) 1.64E13 0.000 10157.5 C2H3+Ccy(C*CCCCC)=C2H4+Ccy(C*CCCCCJ) 1.20E13 0.000 6142.3 C2H3+Ccy(C*CCCCC)=C2H4+Ccy(CJC*CCCC) 1.20E13 0.000 6142.3 C2H3+Ccy(C*CCCCC)=C2H4+CJcy(C*CCCCC) 7.46E12 0.000 9034.2 C2H3+C*cy(CCCCCC)=C2H4+C*cy(CCCCJCC) 1.49E13 0.000 10133.6 C2H3+C*cy(CCCCCC)=C2H4+C*cy(CCCJCCC) 2.98E13 0.000 10133.6 C2H3+C*cy(CCCCCC)=C2H4+CJcy(C*CCCCC) 2.98E13 0.000 10133.6 C2H5+Ccy(CCC*CCC)=C2H6+CJcy(CCC*CCC) 3.60E12 0.000 18546.4 C2H5+Ccy(CCC*CCC)=C2H6+Ccy(CCC*CCJC) 2.00E12 0.000 12236.8 C2H5+Ccy(CCC*CCC)=C2H6+Ccy(CCJCC*CC) 2.73E12 0.000 16252.0 C2H5+Ccy(CCC*CCC)=C2H6+Ccy(CCJC*CCC) 2.02E12 0.000 12236.8 C2H5+Ccy(CCC*CCC)=C2H6+Ccy(CJCC*CCC) 1.67E12 0.000 14077.1 C2H5+Ccy(CC*CCCC)=C2H6+Ccy(CCJC*CCC) 2.00E12 0.000 12236.8 C2H5+Ccy(CC*CCCC)=C2H6+CJcy(CC*CCCC) 4.71E12 0.000 18976.6 C2H5+Ccy(CC*CCCC)=C2H6+Ccy(CC*CCCJC) 2.70E12 0.000 16252.0 C2H5+Ccy(CC*CCCC)=C2H6+Ccy(CC*CCCCJ) 2.68E12 0.000 16252.0 C2H5+Ccy(CC*CCCC)=C2H6+Ccy(CJC*CCCC) 6.80E11 0.000 11567.6 C2H5+Ccy(C*CCCCC)=C2H6+Ccy(C*CCCJCC) 2.70E12 0.000 16252.0 C2H5+Ccy(C*CCCCC)=C2H6+Ccy(C*CCCCJC) 2.70E12 0.000 16252.0 C2H5+Ccy(C*CCCCC)=C2H6+Ccy(C*CCCCCJ) 2.00E12 0.000 12236.8 C2H5+Ccy(C*CCCCC)=C2H6+Ccy(CJC*CCCC) 2.00E12 0.000 12236.8 C2H5+Ccy(C*CCCCC)=C2H6+CJcy(C*CCCCC) 1.25E12 0.000 15128.7 C2H5+C*cy(CCCCCC)=C2H6+C*cy(CCCCJCC) 2.49E12 0.000 16228.1 C2H5+C*cy(CCCCCC)=C2H6+C*cy(CCCJCCC) 4.98E12 0.000 16228.1 C2H5+C*cy(CCCCCC)=C2H6+CJcy(C*CCCCC) 4.98E12 0.000 16228.1 C3H5-A+Ccy(CCC*CCC)=C3H6+Ccy(CCC*CCJC) 2.66E13 0.000 23206.9 C3H5-A+Ccy(CCC*CCC)=C3H6+Ccy(CCJC*CCC) 2.68E13 0.000 23206.9 C3H5-A+Ccy(CCC*CCC)=C3H6+CJcy(CCC*CCC) 3.94E13 0.000 29516.5 C3H5-A+Ccy(CCC*CCC)=C3H6+Ccy(CCJCC*CC) 3.03E13 0.000 27222.1 C3H5-A+Ccy(CCC*CCC)=C3H6+Ccy(CJCC*CCC) 1.90E13 0.000 25047.2 C3H5-A+Ccy(C*CCCCC)=C3H6+Ccy(C*CCCJCC) 3.00E13 0.000 27222.1 C3H5-A+Ccy(C*CCCCC)=C3H6+Ccy(C*CCCCJC) 3.00E13 0.000 27222.1 C3H5-A+Ccy(C*CCCCC)=C3H6+Ccy(C*CCCCCJ) 2.66E13 0.000 23206.9 C3H5-A+Ccy(C*CCCCC)=C3H6+Ccy(CJC*CCCC) 2.66E13 0.000 23206.9 C3H5-A+Ccy(C*CCCCC)=C3H6+CJcy(C*CCCCC) 1.66E13 0.000 26098.8 C3H5-A+Ccy(CC*CCCC)=C3H6+CJcy(CC*CCCC) 5.17E13 0.000 29946.7 C3H5-A+Ccy(CC*CCCC)=C3H6+Ccy(CCJC*CCC) 2.66E13 0.000 23206.9 C3H5-A+Ccy(CC*CCCC)=C3H6+Ccy(CC*CCCJC) 2.99E13 0.000 27222.1 C3H5-A+Ccy(CC*CCCC)=C3H6+Ccy(CC*CCCCJ) 2.97E13 0.000 27222.1 C3H5-A+Ccy(CC*CCCC)=C3H6+Ccy(CJC*CCCC) 9.04E12 0.000 22537.7 C3H5-A+C*cy(CCCCCC)=C3H6+C*cy(CCCCJCC) 2.87E13 0.000 27198.2 C3H5-A+C*cy(CCCCCC)=C3H6+C*cy(CCCJCCC) 5.78E13 0.000 27198.2 C3H5-A+C*cy(CCCCCC)=C3H6+CJcy(C*CCCCC) 6.63E13 0.000 27198.2 CH3+Ccy(CCC*CCC)=CH4+CJcy(CCC*CCC) 2.36E13 0.000 17255.8 CH3+Ccy(CCC*CCC)=CH4+Ccy(CCC*CCJC) 1.23E13 0.000 10946.2 CH3+Ccy(CCC*CCC)=CH4+Ccy(CCJCC*CC) 1.70E13 0.000 14961.4 CH3+Ccy(CCC*CCC)=CH4+Ccy(CCJC*CCC) 1.24E13 0.000 10946.2 CH3+Ccy(CCC*CCC)=CH4+Ccy(CJCC*CCC) 1.03E13 0.000 12786.5 CH3+Ccy(C*CCCCC)=CH4+Ccy(C*CCCJCC) 1.69E13 0.000 14961.4 CH3+Ccy(C*CCCCC)=CH4+Ccy(C*CCCCJC) 1.69E13 0.000 14961.4 CH3+Ccy(C*CCCCC)=CH4+Ccy(C*CCCCCJ) 1.23E13 0.000 10946.2 CH3+Ccy(C*CCCCC)=CH4+Ccy(CJC*CCCC) 1.23E13 0.000 10946.2 CH3+Ccy(C*CCCCC)=CH4+CJcy(C*CCCCC) 7.68E12 0.000 13838.1 CH3+Ccy(CC*CCCC)=CH4+CJcy(CC*CCCC) 3.09E13 0.000 17686.0 CH3+Ccy(CC*CCCC)=CH4+Ccy(CCJC*CCC) 1.23E13 0.000 10946.2 CH3+Ccy(CC*CCCC)=CH4+Ccy(CC*CCCJC) 1.69E13 0.000 14961.4 CH3+Ccy(CC*CCCC)=CH4+Ccy(CC*CCCCJ) 1.69E13 0.000 14961.4 CH3+Ccy(CC*CCCC)=CH4+Ccy(CJC*CCCC) 4.19E12 0.000 10277.0 CH3+C*cy(CCCCCC)=CH4+C*cy(CCCCJCC) 1.54E13 0.000 14937.5 CH3+C*cy(CCCCCC)=CH4+C*cy(CCCJCCC) 3.07E13 0.000 14937.5 CH3+C*cy(CCCCCC)=CH4+CJcy(C*CCCCC) 3.07E13 0.000 14937.5 H+Ccy(CCC*CCC)=H2+CJcy(CCC*CCC) 3.36E14 0.000 12595.3 H+Ccy(CCC*CCC)=H2+Ccy(CCC*CCJC) 1.30E14 0.000 7074.4 H+Ccy(CCC*CCC)=H2+Ccy(CCJCC*CC) 2.33E14 0.000 9942.4 H+Ccy(CCC*CCC)=H2+Ccy(CCJC*CCC) 1.52E14 0.000 7170.0 H+Ccy(CCC*CCC)=H2+Ccy(CJCC*CCC) 1.11E14 0.000 7576.3 H+Ccy(CC*CCCC)=H2+Ccy(CCJC*CCC) 1.30E14 0.000 7074.4 H+Ccy(CC*CCCC)=H2+CJcy(CC*CCCC) 3.36E14 0.000 12595.3 H+Ccy(CC*CCCC)=H2+Ccy(CC*CCCJC) 1.99E14 0.000 9846.8 H+Ccy(CC*CCCC)=H2+Ccy(CC*CCCCJ) 2.33E14 0.000 9942.4 H+Ccy(CC*CCCC)=H2+Ccy(CJC*CCCC) 4.72E13 0.000 5903.3 H+Ccy(C*CCCCC)=H2+Ccy(C*CCCJCC) 1.99E14 0.000 9846.8 H+Ccy(C*CCCCC)=H2+Ccy(C*CCCCJC) 1.99E14 0.000 9846.8 H+Ccy(C*CCCCC)=H2+Ccy(C*CCCCCJ) 1.30E14 0.000 7074.4 H+Ccy(C*CCCCC)=H2+Ccy(CJC*CCCC) 1.30E14 0.000 7074.4 H+Ccy(C*CCCCC)=H2+CJcy(C*CCCCC) 7.28E13 0.000 9177.6 H+C*cy(CCCCCC)=H2+C*cy(CCCCJCC) 1.99E14 0.000 9846.8 H+C*cy(CCCCCC)=H2+C*cy(CCCJCCC) 3.98E14 0.000 9846.8 H+C*cy(CCCCCC)=H2+CJcy(C*CCCCC) 2.60E14 0.000 7074.4 OH+Ccy(CCC*CCC)=H2O+Ccy(CCC*CCJC) 5.20E5 2.300 -1362.3 OH+Ccy(CCC*CCC)=H2O+Ccy(CCJC*CCC) 5.20E5 2.300 -1362.3 OH+Ccy(C*CCCCC)=H2O+Ccy(C*CCCCCJ) 5.20E5 2.300 -1362.3 OH+Ccy(C*CCCCC)=H2O+Ccy(CJC*CCCC) 5.20E5 2.300 -1362.3 OH+Ccy(C*CCCCC)=H2O+CJcy(C*CCCCC) 7.80E5 2.300 -1362.3 OH+Ccy(CC*CCCC)=H2O+Ccy(CCJC*CCC) 5.20E5 2.300 -1362.3 OH+Ccy(CC*CCCC)=H2O+Ccy(CJC*CCCC) 2.60E5 2.300 -1362.3 OH+C*cy(CCCCCC)=H2O+CJcy(C*CCCCC) 1.04E6 2.300 -1362.3 HO2+Ccy(CCC*CCC)=H2O2+Ccy(CCC*CCJC) 5.12E-2 4.400 13546.5 HO2+Ccy(CCC*CCC)=H2O2+Ccy(CCJC*CCC) 5.12E-2 4.400 13546.5 HO2+Ccy(CC*CCCC)=H2O2+Ccy(CCJC*CCC) 5.12E-2 4.400 13546.5 HO2+Ccy(CC*CCCC)=H2O2+Ccy(CJC*CCCC) 2.56E-2 4.400 13546.5 HO2+Ccy(C*CCCCC)=H2O2+Ccy(C*CCCCCJ) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCCCC)=H2O2+Ccy(CJC*CCCC) 5.12E-2 4.400 13546.5 HO2+Ccy(C*CCCCC)=H2O2+CJcy(C*CCCCC) 7.68E-2 4.400 13546.5 HO2+C*cy(CCCCCC)=H2O2+CJcy(C*CCCCC) 1.02E-1 4.400 13546.5 C*CCCC(C)CJ=Ccy(CCCCJCC) 1.04E10 0.000 10372.6 Ccy(CCC*CCC)+H=Ccy(CCCJCCC) 6.75E13 0.000 4803.9 DUP Ccy(CCC*CCC)+H=Ccy(CCCCJCC) 6.75E13 0.000 4803.9 Ccy(CCC*CCC)+H=Ccy(CCCJCCC) 6.75E13 0.000 4803.9 DUP Ccy(CC*CCCC)+H=Ccy(CCCJCCC) 6.75E13 0.000 4803.9 DUP Ccy(CC*CCCC)+H=Ccy(CCJCCCC) 6.75E13 0.000 4803.9 DUP Ccy(C*CCCCC)+H=Ccy(CCJCCCC) 1.79E13 0.000 5616.5 DUP Ccy(C*CCCCC)+H=Ccy(CJCCCCC) 7.62E13 0.000 4206.4 Ccy(C*CCCCC)+H=Ccy(CCJCCCC) 1.79E13 0.000 5616.5 DUP Ccy(CC*CCCC)+H=Ccy(CCJCCCC) 6.75E13 0.000 4803.9 DUP Ccy(CC*CCCC)+H=Ccy(CCCJCCC) 6.75E13 0.000 4803.9 DUP C*cy(CCCCCC)+H=Ccy(CJCCCCC) 1.26E14 0.000 3250.4 C*cy(CCCCCC)+H=CJcy(CCCCCC) 3.42E13 0.000 6190.1 C*CC(C)CCCJ=Ccy(CCJCCCC) 1.04E10 0.000 10372.6 C*CCC(C)CCJ=Ccy(CCCJCCC) 1.04E10 0.000 10372.6 CJCCCC*CC=Ccy(CCJCCCC) 1.04E10 0.000 11878.3 CCJCCCC*C=Ccy(CCCJCCC) 5.22E9 0.000 9249.3 C*CC(C)CC*C+H=CCJCC(C)C*C 5.56E13 0.000 3847.9 DUP C*CC(C)CC*C+H=C*CC(C)CCCJ 6.46E13 0.000 5377.5 DUP C*CC(C)CC*C+H=C*CCC(C)CJC 5.56E13 0.000 3847.9 DUP C*CC(C)CC*C+H=C*CCC(C)CCJ 6.46E13 0.000 5377.5 DUP C*CC(C)CC*C+H=CCJCC(C)C*C 5.56E13 0.000 3847.9 DUP C*CC(C)CC*C+H=C*CC(C)CCCJ 6.46E13 0.000 5377.5 DUP C*CC(C)CC*C+H=C*CCC(C)CJC 5.56E13 0.000 3847.9 DUP C*CC(C)CC*C+H=C*CCC(C)CCJ 6.46E13 0.000 5377.5 DUP C*CCCC*CC+H=CC*CCCCJC 5.56E13 0.000 3847.9 DUP C*CCCC*CC+H=CC*CCCCJC 5.56E13 0.000 3847.9 DUP C*CCCC*CC+H=CJCCCC*CC 6.46E13 0.000 5377.5 DUP C*CCCC*CC+H=CJCCCC*CC 6.46E13 0.000 5377.5 DUP C*CCCC*CC+H=C*CCCCJCC 6.75E13 0.000 4803.9 C*CCCC*CC+H=CCJCCCC*C 6.75E13 0.000 4803.9 C*CcyCC*CC*C=C*CcyC*CC*CC 7.04E8 1.200 24808.2 C*CcyC*CC*CC=C*CcyC*CCC*C 5.52E6 2.100 25095.0 C2H3+C*CcyC*CC*CC=>C2H4+C7H7_13 1.73E13 0.000 5114.6 C2H3+C*CcyC*CCC*C=>C2H4+C7H7_13 1.73E13 0.000 5114.6 C2H3+C*CcyCC*CC*C=>C2H4+C7H7_13 8.66E12 0.000 5114.6 C2H5+C*CcyC*CC*CC=>C2H6+C7H7_13 2.89E12 0.000 11209.1 C2H5+C*CcyC*CCC*C=>C2H6+C7H7_13 2.89E12 0.000 11209.1 C2H5+C*CcyCC*CC*C=>C2H6+C7H7_13 1.45E12 0.000 11209.1 C3H3+C*CcyC*CC*CC=>C3H4-A+C7H7_13 1.02E13 0.000 18498.6 C3H3+C*CcyC*CC*CC=>C3H4-P+C7H7_13 1.02E13 0.000 18498.6 C3H3+C*CcyC*CCC*C=>C3H4-A+C7H7_13 1.02E13 0.000 18498.6 C3H3+C*CcyC*CCC*C=>C3H4-P+C7H7_13 1.02E13 0.000 18498.6 C3H3+C*CcyCC*CC*C=>C3H4-A+C7H7_13 5.11E12 0.000 18498.6 C3H3+C*CcyCC*CC*C=>C3H4-P+C7H7_13 5.11E12 0.000 18498.6 C3H5-A+C*CcyC*CC*CC=>C3H6+C7H7_13 3.01E+02 2.970 9160 C3H5-A+C*CcyC*CCC*C=>C3H6+C7H7_13 3.01E+02 2.970 9160 C3H5-A+C*CcyCC*CC*C=>C3H6+C7H7_13 3.01E+02 2.970 9160 C3H5-S+C*CcyC*CC*CC=>C3H6+C7H7_13 1.73E13 0.000 5114.6 C3H5-S+C*CcyC*CCC*C=>C3H6+C7H7_13 1.73E13 0.000 5114.6 C3H5-S+C*CcyCC*CC*C=>C3H6+C7H7_13 8.66E12 0.000 5114.6 C3H5-T+C*CcyC*CC*CC=>C3H6+C7H7_13 1.28E13 0.000 6118.4 C3H5-T+C*CcyC*CCC*C=>C3H6+C7H7_13 1.28E13 0.000 6118.4 C3H5-T+C*CcyCC*CC*C=>C3H6+C7H7_13 6.42E12 0.000 6118.4 CH3+C*CcyC*CC*CC=>CH4+C7H7_13 1.78E13 0.000 9918.5 CH3+C*CcyC*CCC*C=>CH4+C7H7_13 1.78E13 0.000 9918.5 CH3+C*CcyCC*CC*C=>CH4+C7H7_13 8.92E12 0.000 9918.5 H+C*CcyC*CC*CC=>H2+C7H7_13 2.01E14 0.000 6190.1 H+C*CcyC*CCC*C=>H2+C7H7_13 2.01E14 0.000 6190.1 H+C*CcyCC*CC*C=>H2+C7H7_13 5.38E13 0.000 5401.4 OH+C*CcyC*CC*CC=>H2O+C7H7_13 5.20E5 2.300 -1362.3 OH+C*CcyC*CCC*C=>H2O+C7H7_13 5.20E5 2.300 -1362.3 OH+C*CcyCC*CC*C=>H2O+C7H7_13 2.60E5 2.300 -1362.3 HO2+C*CcyC*CC*CC=>H2O2+C7H7_13 5.12E-2 4.400 13546.5 HO2+C*CcyC*CCC*C=>H2O2+C7H7_13 5.12E-2 4.400 13546.5 HO2+C*CcyCC*CC*C=>H2O2+C7H7_13 2.56E-2 4.400 13546.5 C*CcyC*CC*CC+H=CC*cy(CCJC*CC) 5.03E13 0.000 2748.5 C*CcyC*CC*CC+H=CJCcyC*CC*CC 7.85E13 0.000 5951.1 C*CcyC*CCC*C+H=CC*cy(CCJCC*C) 5.03E13 0.000 2748.5 C*CcyC*CCC*C+H=CJCcyC*CCC*C 7.85E13 0.000 5951.1 C*C(CJ)CC*C=C3H5-A+C3H4-A 9.28E+14 0.00 48708.2 C*C(CJ)CC*C=C6H9r_R5_7 1.50E11 0.000 24712.6 CJ*C(C)CC*C=C6H9r_R5 3.74E10 0.000 14507.3 C*CCC*CJC=C6H9r_R5 3.74E10 0.000 14363.9 CJ*C(C)CC*C=C3H5-A+C3H4-P 2.28E14 0.000 24927.7 C*CCC*CJC=C3H5-A+C3H4-P 4.00E14 0.000 26242.2 C2H3+C6H5CC*CC=C2H4+C6H5CCJC*C 7.46E12 0.000 9034.2 C2H3+C6H5CC*CC=C2H4+C6H5CJC*CC 1.70E13 0.000 15367.7 C2H3+C6H5C*CCC=C2H4+C6H5C*CCCJ 3.01E13 0.000 12882.1 C2H3+C6H5C*CCC=C2H4+C6H5CJC*CC 1.61E13 0.000 7361.2 C2H3+C6H5CC*C=C2H4+C6H5CJC*C 1.70E13 0.000 15367.7 C2H3+C6H5CC=C2H4+C6H5CCJ 3.01E13 0.000 12882.1 C2H3+C6H5CC=C2H4+C6H5CJC 5.40E12 0.000 8771.3 C2H3+C6H5CCC*C=C2H4+C6H5CCJC*C 1.61E13 0.000 7361.2 C2H3+C6H5CCC*C=C2H4+C6H5CJCC*C 5.40E12 0.000 8771.3 C2H3+C6H5CCC=C2H4+C6H5CCCJ 2.29E13 0.000 12451.9 C2H3+C6H5CCC=C2H4+C6H5CCJC 2.15E13 0.000 10587.7 C2H3+C6H5CCC=C2H4+C6H5CJCC 4.12E12 0.000 8341.1 C2H3+C7H8=C2H4+C7H7 7.72E12 0.000 11304.7 C2H3+C6H5C*CC=C2H4+C6H5CJC*C 7.46E12 0.000 9034.2 C2H5+C6H5CC*CC=C2H6+C6H5CCJC*C 1.25E12 0.000 15128.7 C2H5+C6H5CC*CC=C2H6+C6H5CJC*CC 2.85E12 0.000 21462.2 C2H5+C6H5C*CCC=C2H6+C6H5C*CCCJ 4.98E12 0.000 18976.6 C2H5+C6H5C*CCC=C2H6+C6H5CJC*CC 2.69E12 0.000 13455.7 C2H5+C6H5CC*C=C2H6+C6H5CJC*C 2.85E12 0.000 21462.2 C2H5+C6H5CC=C2H6+C6H5CCJ 4.94E12 0.000 18976.6 C2H5+C6H5CC=C2H6+C6H5CJC 9.02E11 0.000 14865.8 C2H5+C6H5CCC*C=C2H6+C6H5CCJC*C 2.69E12 0.000 13455.7 C2H5+C6H5CCC*C=C2H6+C6H5CJCC*C 9.02E11 0.000 14865.8 C2H5+C6H5CCC=C2H6+C6H5CCCJ 3.78E12 0.000 18546.4 C2H5+C6H5CCC=C2H6+C6H5CCJC 3.59E12 0.000 16682.2 C2H5+C6H5CCC=C2H6+C6H5CJCC 6.88E11 0.000 14435.6 C2H5+C7H8=C2H6+C7H7 1.29E12 0.000 17399.2 C2H5+C6H5C*CC=C2H6+C6H5CJC*C 1.25E12 0.000 15128.7 C3H5-A+C6H5CC*CC=C3H6+C6H5CCJC*C 1.66E13 0.000 26098.8 C3H5-A+C6H5CC*CC=C3H6+C6H5CJC*CC 3.79E13 0.000 32432.3 C3H5-A+C6H5C*CCC=C3H6+C6H5C*CCCJ 5.53E13 0.000 29946.7 C3H5-A+C6H5C*CCC=C3H6+C6H5CJC*CC 3.58E13 0.000 24425.8 C3H5-A+C6H5CC*C=C3H6+C6H5CJC*C 3.79E13 0.000 32432.3 C3H5-A+C6H5CC=C3H6+C6H5CCJ 5.47E13 0.000 29946.7 C3H5-A+C6H5CC=C3H6+C6H5CJC 1.20E13 0.000 25835.9 C3H5-A+C6H5CCC*C=C3H6+C6H5CCJC*C 3.58E13 0.000 24425.8 C3H5-A+C6H5CCC*C=C3H6+C6H5CJCC*C 1.19E13 0.000 25835.9 C3H5-A+C6H5CCC=C3H6+C6H5CCCJ 4.19E13 0.000 29516.5 C3H5-A+C6H5CCC=C3H6+C6H5CCJC 4.17E13 0.000 27652.3 C3H5-A+C6H5CCC=C3H6+C6H5CJCC 9.08E12 0.000 25405.7 C3H5-A+C7H8=C3H6+C7H7 1.65E13 0.000 28369.3 C3H5-A+C6H5C*CC=C3H6+C6H5CJC*C 1.44E13 0.000 26098.8 CH3+C6H5CC*CC=CH4+C6H5CCJC*C 7.68E12 0.000 13838.1 CH3+C6H5CC*CC=CH4+C6H5CJC*CC 1.76E13 0.000 20171.6 CH3+C6H5C*CCC=CH4+C6H5C*CCCJ 3.10E13 0.000 17686.0 CH3+C6H5C*CCC=CH4+C6H5CJC*CC 1.66E13 0.000 12165.1 CH3+C6H5CC*C=CH4+C6H5CJC*C 1.76E13 0.000 20171.6 CH3+C6H5CC=CH4+C6H5CCJ 3.10E13 0.000 17686.0 CH3+C6H5CC=CH4+C6H5CJC 5.56E12 0.000 13575.2 CH3+C6H5CCC*C=CH4+C6H5CCJC*C 1.66E13 0.000 12165.1 CH3+C6H5CCC*C=CH4+C6H5CJCC*C 5.56E12 0.000 13575.2 CH3+C6H5CCC=CH4+C6H5CCCJ 2.36E13 0.000 17255.8 CH3+C6H5CCC=CH4+C6H5CCJC 2.22E13 0.000 15391.6 CH3+C6H5CCC=CH4+C6H5CJCC 4.24E12 0.000 13145.0 CH3+C7H8=CH4+C7H7 7.95E12 0.000 16108.6 CH3+C6H5C*CC=CH4+C6H5CJC*C 7.68E12 0.000 13838.1 H+C6H5CC*CC=H2+C6H5CCJC*C 7.28E13 0.000 9177.6 H+C6H5CC*CC=H2+C6H5CJC*CC 6.38E14 0.000 15869.6 H+C6H5C*CCC=H2+C6H5C*CCCJ 2.87E14 0.000 12499.7 H+C6H5C*CCC=H2+C6H5CJC*CC 1.59E14 0.000 7361.2 H+C6H5CC*C=H2+C6H5CJC*C 6.38E14 0.000 15869.6 H+C6H5CC=H2+C6H5CCJ 3.51E14 0.000 12786.5 H+C6H5CC=H2+C6H5CJC 1.00E14 0.000 9583.9 H+C6H5CCC*C=H2+C6H5CCJC*C 1.59E14 0.000 7361.2 H+C6H5CCC*C=H2+C6H5CJCC*C 8.20E13 0.000 9297.1 H+C6H5CCC=H2+C6H5CCCJ 2.87E14 0.000 12499.7 H+C6H5CCC=H2+C6H5CCJC 2.44E14 0.000 10133.6 H+C6H5CCC=H2+C6H5CJCC 8.20E13 0.000 9297.1 H+C7H8=H2+C7H7 8.79E13 0.000 11328.6 H+C6H5C*CC=H2+C6H5CJC*C 7.28E13 0.000 9177.6 C6H5C*CC*C+H=C6H5C*CCCJ 7.85E13 0.000 5951.1 DUP C6H5C*CC*C+H=C6H5C*CCCJ 7.85E13 0.000 5951.1 DUP C6H5C*CC*C+H=C6H5CCJC*C 2.19E13 0.000 6453.0 C6H5C*CC*C+H=C6H5CJC*CC 5.03E13 0.000 2748.5 C6H5C*CC*C+H=C6H5CJCC*C 2.00E13 0.000 6453.0 C6H5CC*CC+H=C6H5CCCJC 6.75E13 0.000 4803.9 C6H5CC*CC+H=C6H5CCJCC 6.75E13 0.000 4803.9 C6H5C*CCC+H=C6H5CCJCC 2.42E13 0.000 7552.4 C6H5C*CCC+H=C6H5CJCCC 1.64E13 0.000 5879.4 C6H5C2H3+H=C6H5CCJ 2.31E13 0.000 8126.0 C6H5C2H3+H=C6H5CJC 1.35E13 0.000 4923.4 C6H5CC*C+H=C6H5CCCJ 6.46E13 0.000 5377.5 C6H5CC*C+H=C6H5CCJC 5.56E13 0.000 3847.9 C6H5CCC*C+H=C6H5CCCCJ 6.46E13 0.000 5377.5 C6H5CCC*C+H=C6H5CCCJC 5.56E13 0.000 3847.9 C6H5C*CC+H=C6H5CCJC 2.42E13 0.000 7552.4 C6H5C*CC+H=C6H5CJCC 1.64E13 0.000 5879.4 C6H5CCCCJ=C2H4+C6H5CCJ 5.05E13 0.000 28632.2 C6H5CCCJ=C2H4+C7H7 9.92E12 0.000 22131.4 C6H5CCCJC=C3H6+C7H7 6.02E12 0.000 21940.2 C6H5CCJCC=CH3+C6H5CC*C 4.27E13 0.000 30520.3 C6H5CJCC*C=C2H3+C6H5C2H3 1.65E14 0.000 44525.7 C6H5CJCC=CH3+C6H5C2H3 1.68E14 0.000 38694.1 C6H5CJCCC=C2H5+C6H5C2H3 1.21E14 0.000 36614.8 C7H7+C6H10=C7H8+C6H9-A 3.38E13 0.000 22346.5 C*CCJ*CCC*C=C3H5-A+C4H4 1.32E14 0.000 33053.7 C*CCJ*CCC*C=C*Ccy(C*CCCJC) 3.74E10 0.000 18164.0 C*CcyC*CC*CC+H=C*Ccy(C*CCCJC) 8.20E13 0.000 5377.5 C*CcyC*CCC*C+H=C*Ccy(C*CCCJC) 8.20E13 0.000 5377.5 C*CC*CCC*C+H=C*CCC*CCJC 5.03E13 0.000 2748.5 C*CC*CCC*C+H=C*CCCCJC*C 6.11E13 0.000 3704.5 C*CC*CCC*C+H=C7H11r_Olef_29 6.46E13 0.000 5377.5 DUP C*CC*CCC*C+H=C7H11r_Olef_29 6.46E13 0.000 5377.5 DUP C*CC*CCC*C+H=C*CCCJCC*C 8.20E13 0.000 5377.5 C*CC*CCC*C+H=C*CC*CCCJC 5.56E13 0.000 3847.9 DUP C*CC*CCC*C+H=C*CC*CCCJC 5.56E13 0.000 3847.9 DUP C*CC*CCC*C+H=C7H11r_Olef_27 7.85E13 0.000 5951.1 DUP C*CC*CCC*C+H=C7H11r_Olef_27 7.85E13 0.000 5951.1 DUP C*CC*CC*CC+H=C*CCC*CCJC 7.43E13 0.000 4278.1 C*CC*CC*CC+H=CC*CC*CCCJ 7.85E13 0.000 5951.1 DUP C*CC*CC*CC+H=CC*CC*CCCJ 7.85E13 0.000 5951.1 DUP C*CC*CC*CC+H=CC*CC*CCCJ 7.85E13 0.000 5951.1 DUP C*CC*CC*CC+H=CC*CC*CCCJ 7.85E13 0.000 5951.1 DUP C*CC*CC*CC+H=C*CC*CCCJC 8.20E13 0.000 5377.5 DUP C*CC*CC*CC+H=C*CC*CCCJC 8.20E13 0.000 5377.5 DUP C*CC*CC*CC+H=C*CCJCC*CC 7.43E13 0.000 4278.1 DUP C*CC*CC*CC+H=C*CCJCC*CC 7.43E13 0.000 4278.1 DUP C*CC*CC*CC+H=CC*CC*CCJC 5.03E13 0.000 2748.5 C*CC*CC*CC+H=CCC*CC*CCJ 6.11E13 0.000 3704.5 C7H7+C*CCC*C=>C7H8+C*CC*CCJ 1.82E13 0.000 20099.9 C7H7+C*CCCC=>C7H8+C*CCCCJ 2.08E13 0.000 27437.2 C7H7+C*CCCC=>C7H8+C*CCCJC 2.09E13 0.000 25573.0 C7H7+C*CCCC=>C7H8+C*CCJCC 1.29E13 0.000 21916.3 C7H7+C*CCcy(C*CCC*C)=>C7H8+C*CC*cyCCJCC*C 1.82E13 0.000 20099.9 C7H7+C*CCcy(C*CCC*C)=>C7H8+C*CCcyCJC*CC*C 1.82E13 0.000 20099.9 C7H7+C*CcyC*CC*CC=>C7H8+C7H7_13 1.82E13 0.000 20099.9 C7H7+C*cy(CCC*CC)=>C7H8+C*cy(CCJC*CC) 3.63E13 0.000 20099.9 C7H7+Ccy(C*CC*CC)=>C7H8+C*cy(CCJC*CC) 7.83E12 0.000 24019.5 C7H7+Ccy(C*CC*CC)=>C7H8+Ccy(CJC*CC*C) 1.82E13 0.000 20099.9 C7H7+Ccy(C*CCC*C)=>C7H8+C*cy(CCJCC*C) 7.83E12 0.000 24019.5 C7H7+Ccy(C*CCC*C)=>C7H8+Ccy(CJC*CC*C) 1.82E13 0.000 20099.9 C7H7+Ccy(CC*CC*C)=>C7H8+CJcy(CC*CC*C) 2.74E13 0.000 27867.4 C7H7+Ccy(CC*CC*C)=>C7H8+Ccy(CJC*CC*C) 4.10E12 0.000 18833.2 C7H7+C4H8-1=>C7H8+C4H71-3 1.69E13 0.000 22346.5 C7H7+C4H8-1=>C7H8+C4H71-4 2.74E13 0.000 27867.4 C7H7+C4H8-2=>C7H8+C4H71-3 1.57E13 0.000 24019.5 C7H7+C*CC*CC=>C7H8+C*CC*CCJ 7.83E12 0.000 24019.5 C7H7+cy(C*CC*CCC)=>C7H8+cy(C*CC*CCJC) 3.38E13 0.000 22346.5 C7H7+cy(C*CCC*CC)=>C7H8+cy(C*CC*CCJC) 3.63E13 0.000 20099.9 C7H7+cy(C*CCCC)=>C7H8+C5H7 2.57E13 0.000 21916.3 C7H7+cy(C*CCCC)=>C7H8+cy(C*CCCJC) 2.04E13 0.000 25573.0 O2+C5H7=JOOcy(CC*CCC) 2.90E7 1.590 1080.3 JOOcy(CC*CCC)=C5H6+HO2 5.77E9 0.930 29799.3 C5H7+HO2=HOOcy(CC*CCC) 1.68E10 0.600 -2105.6 HOOcy(CC*CCC)=JOcy(CC*CCC)+OH 1.59E20 -1.500 42857.5 JOcy(CC*CCC)=O*cy(CC*CCC)+H 5.87E9 1.000 18548.8 cy(C*CC*CCJC)+HO2=HOOcy(CC*CCC*C) 1.68E10 0.600 -2105.6 cy(C*CC*CCJC)+HO2=HOOcy(CC*CC*CC) 1.68E10 0.600 -2105.6 HOOcy(CC*CCC*C)=JOcy(CC*CCC*C)+OH 1.59E20 -1.500 42857.5 HOOcy(CC*CC*CC)=JOcy(CC*CC*CC)+OH 1.59E20 -1.500 42857.5 JOcy(CC*CC*CC)=O*cy(CC*CC*CC)+H 5.87E9 1.000 18548.8 JOcy(CC*CCC*C)=O*cy(CC*CCC*C)+H 5.87E9 1.000 18548.8 C5H6+OH=HOcyCCJCC*C 1.56E8 1.290 -2652.9 C5H6+OH=HOcyCCJC*CC 1.56E8 1.290 -2652.9 cy(C*CC*CCC)+OH=HOcyCCJCCC*C 1.56E8 1.290 -2652.9 cy(C*CC*CCC)+OH=HOcy(CCJC*CCC) 1.56E8 1.290 -2652.9 cy(C*CCC*CC)+OH=HOcy(CCJCC*CC) 3.12E8 1.290 -2652.9 cy(C*CCCC)+OH=HOcyCCJCCC 1.56E8 1.290 -2652.9 DUP cy(C*CCCC)+OH=HOcyCCJCCC 1.56E8 1.290 -2652.9 DUP cy(C*CCCCC)+OH=HOcy(CCJCCCC) 1.56E8 1.290 -2652.9 DUP cy(C*CCCCC)+OH=HOcy(CCJCCCC) 1.56E8 1.290 -2652.9 DUP O2+HOcyCCJCC*C=JOOcyCCOHC*CC 7.54E14 -0.920 -129.1 O2+HOcyCCJCCC=JOOcyCCOHCCC 7.54E14 -0.920 -129.1 DUP O2+HOcyCCJCCC=JOOcyCCOHCCC 7.54E14 -0.920 -129.1 DUP O2+HOcyCCJCCC=JOOcyCCOHCCC 7.54E14 -0.920 -129.1 DUP O2+HOcyCCJCCC=JOOcyCCOHCCC 7.54E14 -0.920 -129.1 DUP O2+HOcy(CCJCCCC)=JOOcyCCOHCCCC 7.54E14 -0.920 -129.1 DUP O2+HOcy(CCJCCCC)=JOOcyCCOHCCCC 7.54E14 -0.920 -129.1 DUP O2+HOcy(CCJCCCC)=JOOcyCCOHCCCC 7.54E14 -0.920 -129.1 DUP O2+HOcy(CCJCCCC)=JOOcyCCOHCCCC 7.54E14 -0.920 -129.1 DUP O2+HOcyCCJCCC*C=JOOcyCCOHC*CCC 7.54E14 -0.920 -129.1 O2+HOcy(CCJCC*CC)=JOOcyCCOHCC*CC 7.54E14 -0.920 -129.1 O2+HOcyCCJC*CC=JOOcyCCOHCC*C 1.45E7 1.590 1080.3 O2+HOcyCCJC*CC=JOOcyCC*CCOHC 1.45E7 1.590 1080.3 O2+HOcy(CCJC*CCC)=JOOcyCCOHCCC*C 1.45E7 1.590 1080.3 O2+HOcy(CCJC*CCC)=JOOcyCC*CCOHCC 1.45E7 1.590 1080.3 JOOcyCCOHCC*C=JOcy(CCPC*CC) 2.91E12 -0.230 22298.7 JOOcyCCOHC*CC=JOcyCCPCC*C 2.91E12 -0.230 22298.7 JOOcyCCOHCCC=JOcy(CCPCCC) 2.91E12 -0.230 22298.7 JOOcyCCOHCCCC=JOcyCCPCCCC 2.91E12 -0.230 22298.7 JOOcyCCOHCC*CC=JOcy(CCPCC*CC) 2.91E12 -0.230 22298.7 JOOcyCCOHCCC*C=JOcyCCPC*CCC 2.91E12 -0.230 22298.7 JOOcyCCOHC*CCC=JOcyCCPCCC*C 2.91E12 -0.230 22298.7 JOcy(CCPC*CC)=O*CCPCJC*C 3.00E13 0.220 14098.6 JOcy(CCPC*CC)=O*CCC*CCJOOH 3.00E13 0.220 14098.6 JOcyCCPCC*C=O*CC*CCCJOOH 3.00E13 0.220 14098.6 JOcy(CCPCCC)=O*CCCCCJOOH 3.00E13 0.220 14098.6 JOcy(CCPCCC)=O*CCPCCCJ 3.00E13 0.220 14098.6 JOcyCCPCCCC=O*CCCCCCJOOH 3.00E13 0.220 14098.6 JOcyCCPCCCC=O*CCPCCCCJ 3.00E13 0.220 14098.6 JOcy(CCPCC*CC)=O*CCPCCJC*C 3.00E13 0.220 14098.6 JOcy(CCPCC*CC)=O*CCC*CCCJOOH 3.00E13 0.220 14098.6 JOcyCCPC*CCC=O*CCPC*CCCJ 3.00E13 0.220 14098.6 JOcyCCPC*CCC=O*CCCC*CCJOOH 3.00E13 0.220 14098.6 JOcyCCPCCC*C=O*CC*CCCCJOOH 3.00E13 0.220 14098.6 O*CCC*CCJOOH=>C5H6O2_Olef_1+OH 9.00E14 0.000 1500.9 O*CC*CCCJOOH=>C5H6O2_Olef_1+OH 9.00E14 0.000 1500.9 O*CCCCCJOOH=>O*CCCCC*O+OH 9.00E14 0.000 1500.9 O*CCCCCCJOOH=>O*CCCCCC*O+OH 9.00E14 0.000 1500.9 O*CCC*CCCJOOH=>O*CCC*CCC*O+OH 9.00E14 0.000 1500.9 O*CCCC*CCJOOH=>O*CC*CCCC*O+OH 9.00E14 0.000 1500.9 O*CC*CCCCJOOH=>O*CC*CCCC*O+OH 9.00E14 0.000 1500.9 O*CCPCJC*C=>C5H6O_Olef_1+HO2 1.83E10 0.790 15099.6 C*CCCC*O+H=CCJCCC*O 5.56E13 0.000 3847.9 C*CCCC*O+H=CJCCCC*O 6.46E13 0.000 5377.5 CCJCCC*O=C3H6+CH2CHO 2.07E13 0.000 22824.5 CJCCCC*O=C2H4+CH2CH2CHO 5.05E13 0.000 28632.2 C*CCJCcy(COC)=C4H6+C2H3O1-2 1.78E14 0.000 32671.3 C3H5-A+C*CCCcy(COC)=C3H6+C*CCJCcy(COC) 2.73E13 0.000 23995.6 C3H5-A+C*CC*CCC*O=C3H6+C*CC*CCJC*O 3.79E13 0.000 32432.3 CH3+C*CCCcy(COC)=CH4+C*CCJCcy(COC) 1.26E13 0.000 11734.9 CH3+C*CC*CCC*O=CH4+C*CC*CCJC*O 1.76E13 0.000 20171.6 H+C*CCCcy(COC)=H2+C*CCJCcy(COC) 1.59E14 0.000 7361.2 H+C*CC*CCC*O=H2+C*CC*CCJC*O 2.01E14 0.000 6190.1 OH+C*CCCcy(COC)=H2O+C*CCJCcy(COC) 5.20E5 2.300 -1362.3 OH+C*CC*CCC*O=H2O+C*CC*CCJC*O 5.20E5 2.300 -1362.3 HO2+C*CCCcy(COC)=H2O2+C*CCJCcy(COC) 5.12E-2 4.400 13546.5 HO2+C*CC*CCC*O=H2O2+C*CC*CCJC*O 5.12E-2 4.400 13546.5 C*CC*CCJC*O=>C*CC*CCJ+CO 6.100E+005 0.920 -1120.0 C*CCCC*O+OH=HOCCJCCC*O 7.80E7 1.290 -2652.9 C*CCCC*O+OH=CJC(OH)CCC*O 7.80E7 1.290 -2652.9 DUP C*CCCC*O+OH=CJC(OH)CCC*O 7.80E7 1.290 -2652.9 DUP CJC(OH)CCC*O=C2H3OH+CH2CH2CHO 4.41E13 0.000 27461.1 HOCCJCCC*O=C3H5OH+CH2CHO 2.07E13 0.000 22824.5 C*CCCcy(COC)+OH=HOCCJCCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+OH=CJC(OH)CCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+OH=CJC(OH)CCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+OH=HOCCJCCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+OH=CJC(OH)CCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+OH=CJC(OH)CCcy(COC) 7.80E7 1.290 -2652.9 DUP C*CCCcy(COC)+H=CCJCCcy(COC) 5.56E13 0.000 3847.9 DUP C*CCCcy(COC)+H=CJCCCcy(COC) 6.46E13 0.000 5377.5 DUP C*CCCcy(COC)+H=CCJCCcy(COC) 5.56E13 0.000 3847.9 DUP C*CCCcy(COC)+H=CJCCCcy(COC) 6.46E13 0.000 5377.5 DUP C*CC*CCC*O+OH=HOCCJC*CCC*O 7.80E7 1.290 -2652.9 C*CC*CCC*O+OH=CJC(OH)C*CCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=CJC(OH)C*CCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=CJC(OH)C*CCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=CJC(OH)C*CCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=C*CC(OH)CJCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=C*CC(OH)CJCC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=C*CCJC(OH)CC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+OH=C*CCJC(OH)CC*O 7.80E7 1.290 -2652.9 DUP C*CC*CCC*O+H=CC*CCJCC*O 5.03E13 0.000 2748.5 C*CC*CCC*O+H=CJCC*CCC*O 7.85E13 0.000 5951.1 DUP C*CC*CCC*O+H=CJCC*CCC*O 7.85E13 0.000 5951.1 DUP C*CC*CCC*O+H=C*CCCJCC*O 8.20E13 0.000 5377.5 C*CC*CCC*O+H=C*CCJCCC*O 6.11E13 0.000 3704.5 HOCCJCCcy(COC)=C3H5OH+C3H5O 3.07E13 0.000 28441.0 CJC(OH)CCcy(COC)=>C2H3OH+C2H4+C2H3O1-2 4.41E13 0.000 27461.1 CCJCCcy(COC)=C3H6+C3H5O 3.07E13 0.000 28441.0 CJCCCcy(COC)=>C2H4+C2H4+C2H3O1-2 5.05E13 0.000 28632.2 HOCCJC*CCC*O=C*CC*CCOH+HCO 2.89E14 0.000 33268.8 CJC(OH)C*CCC*O=C2H3OH+C4H5Or_Olef 6.93E13 0.000 36543.1 C*CC(OH)CJCC*O=C2H3+OC4H6O 4.20E13 0.000 36351.9 C*CC(OH)CJCC*O=C*CC(OH)C*C+HCO 5.17E13 0.000 24330.2 C*CCJC(OH)CC*O=C4H6O_Olef_1+CH2CHO 1.01E14 0.000 30592.0 CC*CCJCC*O=C*CC*CC+HCO 2.89E14 0.000 33268.8 CJCC*CCC*O=C2H4+C4H5Or_Olef 6.93E13 0.000 36543.1 C*CCCJCC*O=C*CCC*C+HCO 5.17E13 0.000 24330.2 C*CCCJCC*O=C2H3+C*CCC*O 4.20E13 0.000 36351.9 C*CCJCCC*O=C4H6+CH2CHO 1.16E14 0.000 31763.1 !O2+C4H71-4=C*CCCOOJ 5.20E11 0.230 -1579.8 !C*CCCOOJ=C4H6+HO2 3.16E10 0.637 27578.2 O2+cy(CJCCCC)=JOOcy(CCCCC) 1.51E15 -0.920 -129.1 JOOcy(CCCCC)=cy(C*CCCC)+HO2 1.15E10 0.930 29799.3 cy(CJCCCC)+O2=cy(C*CCCC)+HO2 7.90E+12 0.000 5000. !CPcy(CCJC*CC)=cy(CC*CcyCOCC)+OH 4.58E+15 -1.080 18440 !cy(CC*CcyCOCC)=C5H6+CH2O 6.00E+14 0.000 60000.0 C*CC*CC*CJ=cy(C*CC*CCJC) 5.22E9 0.000 4493.2 !C*CC*CC*CJ=C2H2+C4H5-N 3.52E13 0.000 30711.5 O2+CJcy(CC*CCC)=JOOCcy(CC*CCC) 5.20E11 0.230 -1579.8 JOOCcy(CC*CCC)=C*cy(CC*CCC)+HO2 1.58E10 0.637 27578.2 cy(C*CCJCCC)+HO2=HOOcy(CC*CCCC) 1.68E10 0.600 -2105.6 DUP cy(C*CCJCCC)+HO2=HOOcy(CC*CCCC) 1.68E10 0.600 -2105.6 DUP cy(C*CCCJCC)+HO2=HOOcy(CCC*CCC) 8.39E9 0.600 -2105.6 HOOcy(CC*CCCC)=JOcy(CC*CCCC)+OH 1.59E20 -1.500 42857.5 HOOcy(CCC*CCC)=JOcy(CCC*CCC)+OH 1.59E20 -1.500 42857.5 CJCCC*CC*O=C2H4+C*CCJC*O 1.51E13 0.000 20745.2 JOcy(CC*CCCC)=CJCCC*CC*O 3.00E13 0.220 14098.6 JOcy(CCC*CCC)=C*CCJCCC*O 3.00E13 0.220 14098.6 JOcy(CCC*CCC)=CJCC*CCC*O 3.00E13 0.220 14098.6 CJCC*CC*COH=HOcy(CCJC*CCC) 1.04E10 0.000 10516.0 C*CCJCC*COH=HOcy(CCJCC*CC) 5.22E9 0.000 20291.1 CJCC*CC*COH=HOCJcyCC*CCC 2.80E10 0.000 10641.2 C*CCJCC*COH=HOCJcyCCC*CC 2.80E10 0.000 17715.6 HOCOOJcyCC*CCC=HOC*cyCC*CCC+HO2 1.58E10 0.637 27578.2 O2+HOCJcyCCC*CC=HOCOOJcyCCC*CC 2.02E13 -0.310 -337.0 O2+HOCJcyCC*CCC=HOCOOJcyCC*CCC 2.02E13 -0.310 -337.0 HOCOOJcyCCC*CC=O*CcyCCC*CC+HO2 2.60E8 1.128 10630.7 HOCOOJcyCC*CCC=O*CcyCC*CCC+HO2 2.60E8 1.128 10630.7 O2+C*CCC*C=HO2+C*CC*CCJ 2.00E13 0.000 25827.1 O2+C*CC*CC=HO2+C*CC*CCJ 3.00E13 0.000 31428.1 O2+cy(C*CCCC)=HO2+C5H7 4.00E13 0.000 35997.1 O2+cy(C*CCCC)=HO2+cy(C*CCCJC) 2.00E13 0.000 49870.7 C*CCC(C)CJ=Ccy(CCCJCC) 7.48E10 0.000 17662.1 C*CCC(C)CJ=C*CCC*C+CH3 7.68E13 0.000 30615.9 C*CCC(C)CJ=C3H5-A+C3H6 1.65E13 0.000 20649.6 Ccy(C*CCCC)+H=Ccy(CCJCCC) 1.79E13 0.000 5616.5 DUP Ccy(C*CCCC)+H=Ccy(CJCCCC) 7.62E13 0.000 4206.4 Ccy(C*CCCC)+H=Ccy(CCJCCC) 1.79E13 0.000 5616.5 DUP C6H10_R5+H=Ccy(CCCJCC) 6.75E13 0.000 4803.9 C6H10_R5+H=Ccy(CCJCCC) 6.75E13 0.000 4803.9 Ccy(CCC*CC)+H=Ccy(CCCJCC) 6.75E13 0.000 4803.9 DUP Ccy(CCC*CC)+H=Ccy(CCCJCC) 6.75E13 0.000 4803.9 DUP O2+cy(C*CCCJC)=JOOcy(CCC*CC) 3.02E15 -0.920 -129.1 JOOcy(CCC*CC)=C5H6+HO2 6.32E10 0.637 27578.2 CJ*CCC*C=C*CC*CCJ 2.40E12 0.000 29205.8 CH3+C4H8-1=CH4+C4H71-1 1.10E+13 0.000 20172 CH3+C4H8-1=CH4+C4H71-2 1.28E+13 0.000 17973 CH3+C4H8-1=CH4+C4H71-3 1.66E+13 0.000 12165 CH3+C4H8-1=CH4+C4H71-4 3.10E+13 0.000 17686 H+C4H8-1=H2+C4H71-1 1.81E+14 0.000 17232 H+C4H8-1=H2+C4H71-2 1.79E+14 0.000 14340 H+C4H8-1=H2+C4H71-3 1.59E+14 0.000 7361 H+C4H8-1=H2+C4H71-4 3.51E+14 0.000 12787 C3H4-A+H=C3H3+H2 3.70E+07 2.05 6500 CH3+C3H4-A=C3H3+CH4 1.80E+03 2.98 7900 C2H3+C3H4-A=C2H4+C3H3 1.10E+03 3.06 3500 C3H4-P+H=C3H3+H2 2.50E+07 2.03 6200 CH3+C3H4-P=C3H3+CH4 2.58E+03 3.00 8000 C2H3+C3H4-P=C2H4+C3H3 4.70E+02 3.09 3600 CH3+C*CCCC=CH4+C*CJCCC 1.27E13 0.000 17972.8 CH3+C*CCCC=CH4+CJ*CCCC 1.09E13 0.000 20171.6 H+C*CCCC=H2+C*CJCCC 1.79E14 0.000 14340.0 H+C*CCCC=H2+CJ*CCCC 1.81E14 0.000 17231.9 OH+C*CCCC=H2O+CJ*CCCC 9.010E-001 3.941 1637.9 OH+C*CCCC=H2O+C*CJCCC 1.430E+001 3.534 478.1 C*CJCCC=C3H4-A+C2H5 9.18E14 0.000 33507.8 CJ*CCCC=C2H2+NC3H7 5.18E14 0.000 34105.3 C6H11Or_Olef_1=HOcy(CCCCJCC) 1.04E10 0.000 10444.3 O2+HOcy(CCCCJCC)=HOcyCCCC(OOJ)CC 3.77E14 -0.920 -129.1 DUP O2+HOcy(CCCCJCC)=HOcyCCCC(OOJ)CC 3.77E14 -0.920 -129.1 DUP HOcyCCCC(OOJ)CC=HOcy(CCC*CCC)+HO2 1.15E10 0.930 29799.3 HOcy(CCC*CCC)+H=HOcy(CCCCJCC) 6.75E13 0.000 4803.9 C4H71-3+HO2=C*CC(C)OOH 8.39E9 0.600 -2105.6 DUP C4H71-3+HO2=C*CC(C)OOH 8.39E9 0.600 -2105.6 DUP C4H71-3+HO2=CC*CCOOH 8.39E9 0.600 -2105.6 DUP C4H71-3+HO2=CC*CCOOH 8.39E9 0.600 -2105.6 DUP C*CC(C)OOH=C4H7O+OH 1.59E20 -1.500 42857.5 CC*CCOOH=CC*CCOJ+OH 1.59E20 -1.500 42857.5 C4H7O=C2H3CHO+CH3 9.00E13 0.220 14098.6 CC*CCOJ=CH3CHCHCHO+H 3.52E10 1.000 18548.8 C4H7O=C2H3COCH3+H 1.76E10 1.000 18548.8 CC*CCOJ=C3H5-S+CH2O 8.10E14 0.000 23890.4 C4H7O=C2H3+CH3CHO 8.10E14 0.000 23890.4 C4H6+H=C4H5-N+H2 1.90E+08 1.87 13700 DUP C4H6+H=H2+C4H5-N 5.80E+07 1.98 13100 DUP C4H6+H=C4H5-I+H2 7.60E+09 1.41 11400 CH3+C4H6=CH4+C4H5-N 3.30E+03 2.88 13900 DUP CH3+C4H6=CH4+C4H5-N 7.00E+02 2.96 13300 DUP CH3+C4H6=CH4+C4H5-I 4.30E+04 2.58 11800 C2H3+C4H6=C2H4+C4H5-N 1.10E+02 3.16 7800 DUP C2H3+C4H6=C2H4+C4H5-N 7.90E+02 3.04 8400 DUP C2H3+C4H6=C2H4+C4H5-I 7.00E+03 2.79 6700 C2H5+C4H6=C2H6+C4H5-N 1.20E+03 3.01 15500 DUP C2H5+C4H6=C2H6+C4H5-N 2.20E+02 3.11 15100 DUP C2H5+C4H6=C2H6+C4H5-I 1.80E+04 2.66 13200 C3H5-A+C4H6=C3H6+C4H5-N 2.30E+03 3.05 26900 DUP C3H5-A+C4H6=C3H6+C4H5-N 4.30E+04 2.87 27400 DUP C3H5-A+C4H6=C3H6+C4H5-I 8.20E+05 2.39 24100 CJcy(CCC*CCC)=Ccy(CCJC*CCC) 5.84E+12 0.00 30500 H+C*CC*CC=H2+C*CC*CCJ 7.28E+13 0 1177.6 !CH3+C*CC*CC=CH4+C*CC*CCJ 8.99E+02 2.84 5770 C3H5-A+C*CC*CC=C3H6+C*CC*CCJ 3.51E+00 3.62 12900 C3H5-A+C6H10=C3H6+C6H9-A 7.24E+00 3.600 13300 C4H4+CH3=>C5H6+H 3.91E+12 0.000 8651.8 !O2+C6H10=HO2+C6H9-A 1.19E+20 -1.67 46192.1 O2+C6H10=HO2+C6H9-A 4.00E+13 0.000 33916.9 ! RDB -2 kcal C*CCJCC+O2<=>C*CC*CC+HO2 1.000E+009 0.000 0.0 CC*CCJC+O2<=>C*CC*CC+HO2 1.000E+009 0.000 0.0 C6H10<=>C3H5-A+C3H5-A 7.244E+047 -9.700 72680.0 PLOG/ 1.0000 7.244E+047 -9.700 72680.0/ PLOG/ 4.0000 6.026E+039 -7.300 69390.0/ PLOG/ 10.0000 3.162E+035 -6.000 67620.0/ ! Exp values 1-butene !C6H10+H=C6H11 2.10E+09 1.400 726.876 !C6H10+H=C*CCCCCJ 1.80E+09 1.400 2307.732 ! Genesys C6H10+H=C6H11 1.11E14 0.000 3847.9 C6H10+H=C*CCCCCJ 1.29E14 0.000 5377.5 !C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 !PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ !PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C6H9-A+O2<=>C5H7Or_Olef+CH2O 1.190E+015 -1.010 20128.0 !C3H5-A+O2<=>CH3CO+CH2O PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C6H9-A+O2<=>C*CC(*O)CC*C+OH 1.820E+013 -0.410 22859.0 !C3H5-A+O2<=>C2H3CHO+OH PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ C4H8-1+C3H5-A=C4H71-3+C3H6 13.9 3.45 13500 !C6H10+OH=C*CCCCJCOH 2.34E8 1.290 -2652.9 ! x1.5 !DUP !C6H10+OH=C*CCCCJCOH 3.56E5 2.180 1063 ! x1.5 !DUP !C6H10+OH=C6H11Or_Olef_1 0.78E8 1.290 -2652.9 ! x0.5 !DUP !C6H10+OH=C6H11Or_Olef_1 1.19E5 2.180 1063 ! x0.5 !DUP C6H10+OH=C*CCCCJCOH 1.56E8 1.290 -2652.9 ! x1 DUP C6H10+OH=C*CCCCJCOH 2.38E5 2.180 1063 ! x1 DUP C6H10+OH=C6H11Or_Olef_1 1.56E8 1.290 -2652.9 ! x1 DUP C6H10+OH=C6H11Or_Olef_1 2.38E5 2.180 1063 ! x1 DUP !OH+C6H10=H2O+CJ*CCCC*C 1.52E+04 2.80 2193 !DUP !OH+C6H10=H2O+CJ*CCCC*C 2.02E+00 3.51 -101 !DUP !OH+C6H10=H2O+C*CJCCC*C 9.35E+04 2.47 1748 !DUP !OH+C6H10=H2O+C*CJCCC*C 1.14E-06 2.61 -3086 !DUP OH+C6H10=H2O+CJ*CCCC*C 1.80E+00 3.941 1637.9 OH+C6H10=H2O+C*CJCCC*C 2.86E+01 3.534 478.1 C6H10+O<=>C*CCCCJ+HCO 2.71E+07 1.880 183 C6H10+O<=>C6H9-A+OH 6.99E+11 0.700 5884 C6H10+O<=>CJ*CCCC*C+OH 2.40E+11 0.700 8959 C6H10+O<=>C*CJCCC*C+OH 1.21E+11 0.700 7632 CJ*CCCC*C+O2=>C*CCCC*O+HCO 3.10E+31 -5.944 5748.4 !! C3H5-S+O2<=>CH3CHO+HCO CJ*CCCC*C+O2=>C3H5-A+C2H3CHO+O 5.38E+18 -2.140 5142.9 !! C3H5-S+O2<=>CH3CHCHO+O CJ*CCCC*C+O2=>C6H8O_Olef_15+OH 2.70E+19 -2.140 5142.9 !! C3H5-S+O2<=>C2H3CHO+OH C*CJCCC*C+O2=>CH2CO+C4H71-4+O 9.86E+25 -3.751 11255.4 !! C3H5-T+O2<=>CH3COCH2+O C*CJCCC*C+O2=>C5H7Or_Olef+CH2O 2.55E+20 -2.608 1565.7 !! C3H5-T+O2<=>CH3CO+CH2O C*CJCCC*C+O2=>C*C*CCC*C+HO2 3.59E+10 -0.270 -413.6 !! C3H5-T+O2<=>C3H4-A+HO2 C5H5+HO2=HOOcy(CC*CC*C) 8.39E10 0.600 -2105.6 HOOcy(CC*CC*C)=>C5H5O+OH 1.59E20 -1.500 42857.5 ! HHC H+C*CCCC*CC=C*CCC*CCJC+H2 8.30E+06 2.18 3400 H+C*CCCC*CC=C*CCJCC*CC+H2 8.30E+06 2.18 3400 H+C*CCCC*CC=C*CCCCJC*C+H2 8.30E+06 2.18 3400 !H+C*CCCC*CC=H2+C*CCC*CCJC 1.30E14 0.000 7074.4 !H+C*CCCC*CC=H2+C*CCCCJC*C 7.28E13 0.000 9177.6 !H+C*CCCC*CC=H2+C*CCJCC*CC 1.30E14 0.000 7074.4 CH3+C*CCCC*CC=C*CCC*CCJC+CH4 9.60E+01 3.23 5500 CH3+C*CCCC*CC=C*CCJCC*CC+CH4 9.60E+01 3.23 5500 CH3+C*CCCC*CC=C*CCCCJC*C+CH4 9.60E+01 3.23 5500 !CH3+C*CCCC*CC=CH4+C*CCC*CCJC 1.66E13 0.000 12165.1 !CH3+C*CCCC*CC=CH4+C*CCCCJC*C 7.68E12 0.000 13838.1 !CH3+C*CCCC*CC=CH4+C*CCJCC*CC 1.66E13 0.000 12165.1 C3H5-A+C*CCCC*CC=C*CCC*CCJC+C3H6 2.80E+01 3.61 12700 C3H5-A+C*CCCC*CC=C*CCJCC*CC+C3H6 2.80E+01 3.61 12700 C3H5-A+C*CCCC*CC=C*CCCCJC*C+C3H6 2.80E+01 3.61 12700 !C3H5-A+C*CCCC*CC=C3H6+C*CCC*CCJC 3.58E13 0.000 24425.8 !C3H5-A+C*CCCC*CC=C3H6+C*CCCCJC*C 1.66E13 0.000 26098.8 !C3H5-A+C*CCCC*CC=C3H6+C*CCJCC*CC 3.58E13 0.000 24425.8 H+C*CC(C)CC*C=H2+C7H11r_Olef 8.30E+06 2.18 3400 H+C*CC(C)CC*C=H2+C7H11r_Olef_2 8.30E+06 2.18 3400 !H+C*CC(C)CC*C=H2+C7H11r_Olef 4.72E13 0.000 5903.3 H+C*CC(C)CC*C=H2+C7H11r_Olef_23 3.36E14 0.000 12595.3 !H+C*CC(C)CC*C=H2+C7H11r_Olef_2 1.52E14 0.000 7170.0 CH3+C*CC(C)CC*C=CH4+C7H11r_Olef 9.60E+01 3.23 5500 CH3+C*CC(C)CC*C=CH4+C7H11r_Olef_2 9.60E+01 3.23 5500 !CH3+C*CC(C)CC*C=CH4+C7H11r_Olef 5.50E12 0.000 10707.2 CH3+C*CC(C)CC*C=CH4+C7H11r_Olef_23 3.10E13 0.000 17686.0 !CH3+C*CC(C)CC*C=CH4+C7H11r_Olef_2 1.66E13 0.000 12165.1 C3H5-A+C*CC(C)CC*C=C3H6+C7H11r_Olef 2.80E+01 3.61 12700 C3H5-A+C*CC(C)CC*C=C3H6+C7H11r_Olef_2 2.80E+01 3.61 12700 !C3H5-A+C*CC(C)CC*C=C3H6+C7H11r_Olef 1.19E13 0.000 22967.9 C3H5-A+C*CC(C)CC*C=C3H6+C7H11r_Olef_23 5.52E13 0.000 29946.7 !C3H5-A+C*CC(C)CC*C=C3H6+C7H11r_Olef_2 3.58E13 0.000 24425.8 cy(C*CCCCC)=C2H4+C4H6 1.50E+15 0.000 66900 C4H71-3+CH3=CC*CCC 1.00E+13 0.000 0.000 C3H5-A+C2H5=C*CCCC 1.00E+13 0.000 0.000 C3H5-A+C2H3=C*CCC*C 1.00E+13 0.000 0.000 C3H5-A+C4H71-3=C*CCCC*CC 1.00E+13 0.000 0.000 C3H5-A+C4H71-3=C*CC(C)CC*C 1.00E+13 0.000 0.000 C3H5-A+IC4H7=C*C(C)CCC*C 1.00E+13 0.000 0.000 C3H5-A+OH=C3H5OH 2.50E+13 0.000 0.000 C5H5+C3H5-A=C*CCcyCC*CC*C 8.34E+15 -0.700 -500 C5H5+C2H5=CCcyCC*CC*C 8.34E+15 -0.700 -500 C*CC*CCJ+CH3=C6H10_Olef_1 1.00E+13 0.000 0.000 C*CC*CCJ+H=C*CC*CC 1.00E+14 0.000 0.000 C*CC*CCJ+H=C*CCC*C 1.00E+14 0.000 0.000 CJcy(CC*CC*C)+CH3=CCcyCC*CC*C 1.00E+13 0.000 0.000 C*cy(CCJC*CC)+CH3=CCcyC*CC*CC 1.00E+13 0.000 0.000 C*cy(CCJCC*C)+CH3=CCcyC*CCC*C 1.00E+13 0.000 0.000 C5H5+C5H5=C10H10 5.00E+13 0.000 0.000 C5H5+C2H3=C*CcyCC*CC*C 8.34E+15 -0.700 -500 C5H5+C3H3=C#CCcyCC*CC*C 8.34E+15 -0.700 -500 C5H5+C3H3=C*C*CcyCC*CC*C 8.34E+15 -0.700 -500 C*C*CcyCC*CC*C=C*CC*cyCC*CC*C 2.72E+38 -7.560 63535 C*CC*cyCC*CC*C+H=C6H5C2H3+H 2.723E+38 -6.654 22277 C7H7+CH3=C6H5CC 1.00E+13 0.000 0.000 C7H7+C2H5=C6H5CCC 1.00E+13 0.000 0.000 C7H7+C2H3=C6H5CC*C 1.00E+13 0.000 0.000 C7H7+C3H5-A=C6H5CCC*C 1.00E+13 0.000 0.000 C6H5CJC*C=>C6H5CJC*C-cy 4.20E+11 0.267 33485 C6H5CJC*C-cy=>C6H5CJC*C 1.70E+12 0.426 25789 C6H5CJC*C-cy=>C9H8+H 1.80E+09 1.300 27400 C6H5CJC*CC=>C6H5CJC*CC-cy 4.80E+10 0.474 28944 DUP C6H5CJC*CC-cy=>C6H5CJC*CC 1.90E+13 0.135 23996 DUP C6H5CJC*CC=>C6H5CJC*CC-cy 4.90E+10 0.473 28967 DUP C6H5CJC*CC-cy=>C6H5CJC*CC 1.50E+13 0.138 24402 DUP C6H5CJC*CC-cy=>M1H1Indene+H 1.80E+09 1.300 27400 C6H5CCJC*C=>C6H5CCJC*C-cy 3.40E+08 0.805 20698 C6H5CCJC*C-cy=>C6H5CCJC*C 1.30E+12 0.412 19168 C6H5CCJC*C-cy=>C10H8+H2+H 1.80E+09 1.300 27400 C6H5CCCCJ=>C6H5CCCCJ-cy 1.10E+06 1.136 7815 C6H5CCCCJ-cy=>C6H5CCCCJ 2.00E+12 0.410 22323 C6H5CCCCJ-cy=>C10H8+H+H2+H2 1.80E+09 1.300 27400 C6H5CCCJC=>C6H5CCCJC-cy 1.10E+08 1.018 14938 C6H5CCCJC-cy=>C6H5CCCJC 3.10E+12 0.369 22036 C6H5CCCJC=>M1H1Indene+H+H2 1.80E+09 1.300 27400 C6H5CCCJ=>C6H5CCCJ-cy 1.10E+08 1.018 14938 C6H5CCCJ-cy=>C6H5CCCJ 3.10E+12 0.369 22036 C6H5CCCJ=>C9H8+H+H2 1.80E+09 1.300 27400 ! Serinyel et al. - An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane cy(CJCCCCC)+O2=cy(C*CCCCC)+HO2 7.90E+12 0.000 5000. cy(CJCCCCC)+O2=JOOcy(CCCCCC) 1.80E+19 -2.500 0.0 JOOcy(CCCCCC)=>cy(C*CCCCC)+HO2 8.50E+12 0.000 32100. JOOcy(CCCCCC)=HOOcy(CJCCCCC) 1.05E+09 1.355 38850.0 HOOcy(CJCCCCC)=>OH+O*cy(CCCCCC) 1.00E+09 0.000 7500.0 JOOcy(CCCCCC)=HOOcy(CCCCJCC) 1.05E+07 1.739 30250.0 HOOcy(CCCCJCC)=>OH+epoxy14cy6 4.20E+09 0.935 16400.0 JOOcy(CCCCCC)=HOOcy(CCJCCCC) 3.63E+08 1.401 31740.0 HOOcy(CCJCCCC)=>OH+epoxy12cy6 4.90E+10 0.564 10250.0 HOOcy(CCJCCCC)=>HO2+cy(C*CCCCC) 8.50E+12 0.000 26000.0 JOOcy(CCCCCC)=HOOcy(CCCJCCC) 1.82E+07 1.668 25100.0 HOOcy(CCCJCCC)=>OH+C*CCCCC*O 3.30E+12 0.248 20440.0 JOOcy(CCC*CCC)=HOOcy(CCC*CCJC) 1.82E+07 1.668 22600.0 ! RDB (-2500 cal/mol - EXGAS) HOOcy(CCC*CCJC)=>OH+C*CC*CCC*O 3.30E+12 0.248 20440.0 C*CC*CCC*O=CO+C*CC*CC 7.31E+05 1.676 34760 HOcyCCCC(OOJ)CC=HOcyCCJCCPCC 1.82E+07 1.668 25100.0 HOcyCCJCCPCC=>OH+C*CC(OH)CCC*O 3.30E+12 0.248 20440.0 !C5H7+O2=C5H6+HO2 5.2E11 0.0 2500 ! TOUCHARD05 !C*cy(CCJCC*C)+O2=fulvene+HO2 5.2E11 0.0 2500 !C*cy(CCJC*CC)+O2=fulvene+HO2 5.2E11 0.0 2500 !Ccy(CJC*CC*C)+O2=fulvene+HO2 5.2E11 0.0 2500 ! Mendes et al. - hydrogen abstraction from aldehydes C*CC*CCC*O+OH=C*CC*CCCJ*O+H2O 61329.9 2.650 -4586.4 C*CC*CCC*O+H=C*CC*CCCJ*O+H2 8.66E5 2.300 1426 C*CC*CCC*O+HO2=C*CC*CCCJ*O+H2O2 1.01E-4 5.000 3429 C*CC*CCC*O+CH3=C*CC*CCCJ*O+CH4 3.94 3.600 4223 C*CC*CCCJ*O=>C*CC*CCJ+CO 3.30E12 0.620 17298.8 ! Mendes et al. - hydrogen abstraction from aldehydes ! C2H3CHO+OH=C2H3CO+H2O 61329.9 2.650 -4586.4 C2H3CHO+OH<=>C2H3CO+H2O 3.370E+012 0.000 -619.0 C2H3CHO+H=C2H3CO+H2 8.66E5 2.300 1426 C2H3CHO+HO2=C2H3CO+H2O2 1.01E-4 5.000 3429 C2H3CHO+CH3=C2H3CO+CH4 3.94 3.600 4223 C2H3CHO+OH=>C2H3OH+HCO 1.56E+08 1.29 -2652.9 DUP C2H3CHO+OH=>C2H3OH+HCO 2.38E+05 2.18 1063 DUP ! Source: CBS-QB3 HHC - unpublished - part of the calculations are already included in the C3H5O PES by Goldsmith !H+C2H3CHO=CH2CH2CHO 1.90E+09 1.43 2300 H+C2H3CHO=CH3CHCHO 5.80E+09 1.40 200 !CH2CH2CHO=C2H5CO 4.30E+05 1.95 30400 !CH2CH2CHO=C2H4+HCO 3.00E+10 0.90 22200 CH3CHCHO=CH2CH2CHO 1.50E+08 1.55 38800 CH3CHCHO=C2H5CO 1.50E+10 1.00 40800 CH3CHCHO=H+CH3CHCO 7.40E+10 1.05 48600 !C2H5CO=C2H5+CO 1.20E+13 0.34 15300 !C2H5CO=CH3+CH2CO 9.10E+09 1.21 40200 !C2H5CO=H+CH3CHCO 1.20E+09 1.42 45800 ! Source: Kun & CBS-QB3 HHC - unpublished C5H6+H=C5H5+H2 6.50E+07 1.87 2900 C5H6+CH3=C5H5+CH4 1.60E+03 2.88 4300 C5H6+C3H5-A=C5H5+C3H6 1.91E+02 3.14 11500 O2+C5H6=HO2+C5H5 2.00E13 0.000 30799.8 ! C4H7 mechanism - Source: CBS-QB3 HHC - unpublished C4H71-4=C2H4+C2H3 1.20E+11 0.83 35000 ! RDB /2 C4H71-4=C4H6+H 3.10E+06 2.05 30600 C4H71-4=C4H71-3 1.60E+06 2.05 26700 C4H71-3=H+C4H6 7.00E+07 1.87 45900 C4H71-4=C4H71-1 3.40E+06 1.54 23700 C4H71-1=C2H2+C2H5 1.40E+13 0.56 32100 ! C6H6 mechanism - Hansen et al. C3H3+C3H3<=>C6H5+H 2.020E+033 -6.050 15940.0 C3H3+C3H3<=>C6H6 1.640E+066 -15.902 27529.0 DUP C3H3+C3H3<=>C6H6 1.200E+035 -7.435 5058.0 DUP C3H3+C3H3=fulvene 7.25E+65 -16.00 25035 DUP C3H3+C3H3=fulvene 4.19E+39 -9.00 6098 DUP fulvene=C6H6 5.62E+81 -19.40 121500 fulvene+H=C6H6+H 3.00E+12 0.50 2000 ! C5H7 C3H5-A+C2H2 <=> CJ*CCC*C 4.88E+12 -1.52 2644.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.1% !C3H5-A+C2H2 <=> C#CCC*C+H 1.60E+04 2.14 25608.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 20.9% MaxAbsErr: 78.3% C3H5-A+C2H2 <=> cy(C*CCCJC) 5.38E+59 -15.04 28079.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 14.4% C3H5-A+C2H2 <=> C5H6+H 1.76E+33 -6.42 24524.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 14.0% !CJ*CCC*C <=> C#CCC*C+H 7.97E+13 -1.58 10753.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.3% CJ*CCC*C <=> cy(C*CCCJC) 2.72E+59 -15.25 27550.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.2% CJ*CCC*C <=> C5H6+H 7.77E+31 -6.54 23113.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 12.1% !cy(C*CCCJC) <=> C#CCC*C+H 4.89E+64 -15.42 69755.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.4% MaxAbsErr: 14.1% cy(C*CCCJC) <=> C5H6+H 2.59E+43 -9.39 47662.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 15.7% C*CC*CCJ=>C5H7 7.48E10 0.000 21988.0 !CJ*CCC*C=C2H2+C3H5-A 1.55E14 0.000 26218.3 !CJ*CCC*C=cy(C*CCCJC) 3.74E10 0.000 14507.3 !C5H6+H=cy(C*CCCJC) 1.64E14 0.000 5377.5 ! C5H9 mechanism ! Source: Reactions of allylic radicals that impact molecular weight growth kinetics - Wang et al. (2015) C3H5-A+C2H4=>C*CCCCJ 2.13E+12 0.000 14700 C*CCCCJ=>C*CCC*C+H 1.44E+13 0.000 36900 !C*CCCCJ=>CJcy(CCCC) 7.67E+10 0.000 16400 !CJcy(CCCC)=>C*cy(CCCC)+H 3.00E+14 0.000 38700 C*CCCCJ=>cy(CJCCCC) 7.69E+10 0.000 15400 cy(CJCCCC)=>cy(C*CCCC)+H 4.41E+14 0.000 36100 C*CCCCJ=>C*CCJCC 1.62E+12 0.000 32200 C*CCJCC=>C*CC*CC+H 1.62E+14 0.000 46600 C*CCJCC=>C4H6+CH3 6.16E+14 0.000 38000 C*CCCCJ=>C*CCCJC 9.01E+12 0.000 38100 C*CCCJC=>C*CCC*C+H 2.38E+13 0.000 39200 C*CCCJC=>C*CC*CC+H 1.45E+13 0.000 33900 C*CCCCJ=>C3H5-A+C2H4 1.48E+13 0.000 20700 C*CCC*C+H=>C*CCCCJ 9.74E+13 0.000 3660 !CJcy(CCCC)=>C*CCCCJ 3.28E+13 0.000 14300 !C*cy(CCCC)+H=>CJcy(CCCC) 1.30E+13 0.000 1600 !cy(CJCCCC)=>C*CCCCJ 1.70E+14 0.000 34500 ! RDB !cy(C*CCCC)+H=>cy(CJCCCC) 1.78E+14 0.000 2180 ! RDB C*CCJCC=>C*CCCCJ 1.27E+13 0.000 49600 C*CC*CC+H=>C*CCJCC 1.02E+14 0.000 3020 C4H6+CH3=>C*CCJCC 5.82E+12 0.000 5440 C*CCCJC=>C*CCCCJ 1.10E+13 0.000 41300 C*CCC*C+H=>C*CCCJC 2.60E+13 0.000 1560 C*CC*CC+H=>C*CCCJC 5.84E+13 0.000 4390 !C*CCCCJ=cy(CJCCCC) 7.48E10 0.000 17662.1 !C*CCCCJ=C3H5-A+C2H4 1.51E13 0.000 20745.2 !C*CC*CC+H=C*CCCJC 8.20E13 0.000 5377.5 !C*CCC*C+H=C*CCCCJ 1.29E14 0.000 5377.5 !C*CC*CC+H=C*CCJCC 6.11E13 0.000 3704.5 !C*CCC*C+H=C*CCCJC 1.11E14 0.000 3847.9 !cy(C*CCCC)+H=cy(CJCCCC) 1.35E14 0.000 4803.9 !C*CCJCC=C4H6+CH3 2.39E14 0.000 39458.9 ! Tsang C*CC(CJ)C=C4H6+CH3 4.27E+11 0.42 30617 C*CC(CJ)C=C*CCCJC 1.66E+10 1.135 11711 ! C5H8 + R C3H5-A+cy(C*CCCC)=C3H6+C5H7 1.33E+02 3.26 12800 CH3+cy(C*CCCC)=CH4+C5H7 1718 2.95 5320 ! C6H7 ! Source: unpublished - Sharma and Merchant (2014) fulvene+H=Ccy(CJC*CC*C) 1.70E+09 1.46 -700 fulvene+H=CJcy(CC*CC*C) 1.30E+08 1.76 2000 fulvene+H=C*cy(CCJC*CC) 7.30E+09 1.48 400 fulvene+H=C*cy(CCJCC*C) 3.50E+09 1.52 900 Ccy(CJC*CC*C)=CJcy(CC*CC*C) 2.20E-03 4.91 40400 CJcy(CC*CC*C)=C*cy(CCJC*CC) 2.20E+07 1.54 13400 C*cy(CCJC*CC)=C*cy(CCJCC*C) 9.20E+03 2.81 30200 CJcy(CC*CC*C)=cy(CJC*CcyCCC) 3.20E+11 0.17 4400 cy(CJC*CcyCCC)=cy(C*CC*CCJC) 8.50E+11 0.41 16700 cy(C*CC*CCJC)=C6H6+H 1.80E+09 1.3 27400 ! Source: The Reaction of n- and i-C4H5 Radicals with Acetylene C4H5-N+C2H2=H+C6H6 1.39E+16 -1.000 8895 C4H5-N+C2H2=H+fulvene 4.62E+15 -0.890 9138 C4H5-I+C2H2=H+C6H6 1.67E+23 -3.300 24946 C4H5-I+C2H2=H+fulvene 6.80E+24 -3.450 20327 ! Herbinet C4H4+C2H3=C6H6+H 1.90E+12 0.000 2.50E+03 ! C6H8 mechanism C3H5-A + C3H3 - Miller et al. (2010) !C3H5-A+C3H3=fulvene+2H 3.26E+29 -5.40 3390 C3H5-A+C3H3=C#CCCC*C 3.62E+56 -12.78 23846.0 C3H5-A+C3H3=C*C*CCC*C 3.27E+55 -12.42 24912.0 C3H5-A+C3H3=C*cy(CCJCC*C)+H 1.88E+38 -7.526 23878.0 C#CCCC*C=C*C*CCC*C 1.25E+32 -6.242 45805.0 C#CCCC*C=C*cy(CCJCC*C)+H 3.20E+32 -6.314 51585.0 C*C*CCC*C=C*cy(CCJCC*C)+H 4.34E+83 -20.57 102400.0 ! C6H8 mechanism - Sharma and Green (2009) Ccy(CC*CC*C)=Ccy(C*CC*CC) 7.03E+08 1.200 24800 Ccy(C*CC*CC)=Ccy(C*CCC*C) 1.65E+07 2.100 25100 C5H5+CH3=Ccy(CC*CC*C) 8.34E+15 -0.700 -500 fulvene+H2=Ccy(CC*CC*C) 1.44E+05 3.900 81100 fulvene+H2=Ccy(C*CC*CC) 6.08E+07 1.400 71000 fulvene+H2=Ccy(C*CCC*C) 1.62E+06 1.600 55500 Ccy(CJC*CC*C)+H=Ccy(CC*CC*C) 4.57E+14 -0.100 400 Ccy(CJC*CC*C)+H=Ccy(C*CC*CC) 4.09E+13 0.300 100 C*cy(CCJC*CC)+H=Ccy(C*CC*CC) 1.05E+12 0.600 -200 Ccy(CJC*CC*C)+H=Ccy(C*CCC*C) 9.05E+13 0.100 0 C*cy(CCJCC*C)+H=Ccy(C*CCC*C) 3.43E+12 0.500 -100 CJcy(CC*CC*C)+H=Ccy(CC*CC*C) 2.10E+12 0.600 -800 C*CC*CC*C=>cy(C*CC*CCC) 4.50E+12 0.000 43259 !cy(C*CCC*CC)=C6H6+H2 2.30E+12 0.000 43737 !cy(C*CC*CCC)=C6H6+H2 2.50E+13 0.000 59033 fulvene+HO2=C*cy(CCJCC*C)+O2 1.300E+015 -1.070 9530.0 ! C5H6+HO2<=>C5H7+O2 fulvene+HO2=C*cy(CCJC*CC)+O2 1.300E+015 -1.070 9530.0 ! C5H6+HO2<=>C5H7+O2 ! C6H8 + R !H+cy(C*CC*CCC)=cy(C*CC*CCJC)+H2 6.60E+08 1.700 2500 ! HHC H+cy(C*CC*CCC)=H2+cy(C*CC*CCJC) 2.60E14 0.000 7074.4 !CH3+cy(C*CC*CCC)=CH4+cy(C*CC*CCJC) 2.90E+03 2.890 3400 ! HHC CH3+cy(C*CC*CCC)=CH4+cy(C*CC*CCJC) 3.31E+13 0.000 12165.1 !C3H5-A+cy(C*CC*CCC)=C3H6+cy(C*CC*CCJC) 1.88E+02 3.180 9860 ! Kun C3H5-A+cy(C*CC*CCC)=C3H6+cy(C*CC*CCJC) 7.15E13 0.000 24425.8 !H+cy(C*CCC*CC)=cy(C*CC*CCJC)+H2 5.20E+08 1.710 1900 ! HHC H+cy(C*CCC*CC)=H2+cy(C*CC*CCJC) 4.03E14 0.000 6190.1 !CH3+cy(C*CCC*CC)=cy(C*CC*CCJC)+CH4 2.80E+03 2.890 3500 ! HHC CH3+cy(C*CCC*CC)=CH4+cy(C*CC*CCJC) 3.57E+13 0.000 9918.5 !C3H5-A+cy(C*CCC*CC)=C3H6+cy(C*CC*CCJC) 3.89E+02 3.120 9480 ! Kun C3H5-A+cy(C*CCC*CC)=C3H6+cy(C*CC*CCJC) 7.70E13 0.000 22179.2 H+Ccy(C*CC*CC)=Ccy(CJC*CC*C)+H2 5.70E+07 1.890 3000 H+Ccy(C*CC*CC)=H2+C*cy(CCJC*CC) 2.70E+06 2.270 2800 CH3+Ccy(C*CC*CC)=CH4+Ccy(CJC*CC*C) 9.40E+02 2.880 4000 CH3+Ccy(C*CC*CC)=CH4+C*cy(CCJC*CC) 5.10E+01 3.310 5300 H+Ccy(C*CCC*C)=Ccy(CJC*CC*C)+H2 6.50E+07 1.870 2900 H+Ccy(C*CCC*C)=H2+C*cy(CCJCC*C) 1.50E+06 2.340 3800 CH3+Ccy(C*CCC*C)=CH4+Ccy(CJC*CC*C) 1.60E+03 2.880 4300 CH3+Ccy(C*CCC*C)=CH4+C*cy(CCJCC*C) 5.50E+01 3.290 620 H+Ccy(CC*CC*C)=Ccy(CJC*CC*C)+H2 1.30E+08 1.730 2500 H+Ccy(CC*CC*C)=H2+CJcy(CC*CC*C) 2.30E+07 2.040 7200 CH3+Ccy(CC*CC*C)=CH4+Ccy(CJC*CC*C) 1.50E+03 2.800 2600 CH3+Ccy(CC*CC*C)=CH4+CJcy(CC*CC*C) 8.70E+02 2.960 9500 ! C6H9 mechanism ! Source: Reactions of allylic radicals that impact molecular weight growth kinetics - Wang et al. (2015) C*CCJC*CC=>C6H9-A 1.32E+13 0 44800 cy(C*CCCJCC)=>C6H9-A 5.03E+13 0 28800 CJcy(CCC*CC)=>C6H9-A 4.68E+13 0 23400 C6H9-A=>C4H6+C2H3 1.71E+15 0 45100 Ccy(CCJC*CC)=>C*CCJC*CC 5.30E+13 0 43200 cy(C*CCC*CC)+H=>cy(C*CCCJCC) 4.15E+14 0 3710 cy(C*CC*CCC)+H=>cy(C*CCCJCC) 1.32E+14 0 3330 Ccy(CCJC*CC)=>CJcy(CCC*CC) 8.28E+12 0 48100 C*cy(CCC*CC)+H=>CJcy(CCC*CC) 2.47E+13 0 4940 CH3+C5H6=>Ccy(CCJC*CC) 1.50E+13 0 6830 Ccy(CC*CC*C)+H=>Ccy(CCJC*CC) 2.60E+13 0 2160 Ccy(C*CC*CC)+H=>Ccy(CCJC*CC) 2.60E+13 0 2160 C6H9-A=>C*CCJC*CC 1.84E+12 0 31300 C6H9-A=>cy(C*CCCJCC) 1.10E+11 0 21100 C6H9-A=>CJcy(CCC*CC) 4.29E+11 0 20900 C4H6+C2H3=>C6H9-A 1.38E+13 0 2310 C*CCJC*CC=>Ccy(CCJC*CC) 2.45E+12 0 36600 cy(C*CCCJCC)=>cy(C*CCC*CC)+H 2.01E+14 0 35000 cy(C*CCCJCC)=>cy(C*CC*CCC)+H 8.94E+13 0 34600 CJcy(CCC*CC)=>Ccy(CCJC*CC) 5.84E+12 0 30500 CJcy(CCC*CC)=>C*cy(CCC*CC)+H 2.85E+13 0 35900 Ccy(CCJC*CC)=>CH3+C5H6 9.89E+14 0 38900 Ccy(CCJC*CC)=>Ccy(CC*CC*C)+H 4.95E+12 0 46400 Ccy(CCJC*CC)=>Ccy(C*CC*CC)+H 1.54E+13 0 43000 ! Source: Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene - Buras et al. (2015) !C4H6+C2H3=C6H9-A 3.91E+04 2.404 420 !C6H9-A=H+C*CC*CC*C 2.29E+06 2.017 40664 !C6H9-A=cy(C*CCCJCC) 5.04E+08 0.700 20246 !C6H9-A=CJcy(CCC*CC) 5.25E+08 0.846 19298 !CJcy(CCC*CC)=C*cy(CCC*CC)+H 1.97E+07 1.802 32304 !cy(C*CCCJCC)=cy(C*CC*CCC)+H 7.49E+08 1.395 33132 !cy(C*CCCJCC)=cy(C*CCC*CC)+H 2.10E+09 1.299 33394 !CJcy(CCC*CC)=C6H9r_R5_2 5.27E-07 5.639 24541 !CJcy(CCC*CC)=Ccy(CCJC*CC) 3.54E-16 8.138 14583 !Ccy(CCJC*CC)=CH3+C5H6 4.96E+11 0.717 38962 !C6H9r_R5_2=Ccy(CCJC*CC) 3.24E-08 6.224 24481 ! Source: Genesys !C*CC*CC*C+H=C6H9-A 1.49E14 0.000 4278.1 !C6H9-A=cy(C*CCCJCC) 5.22E9 0.000 17423.1 !C6H9-A=C*CCJC*CC 3.00E11 0.000 29875.0 !C6H9-A=CJcy(CCC*CC) 2.80E10 0.000 16855.2 !C6H9-A=C4H6+C2H3 2.35E14 0.000 45290.5 !C*CCJC*CC=Ccy(CCJC*CC) 3.74E10 0.000 21892.4 !CJcy(CCC*CC)=Ccy(CCJC*CC) 4.80E12 0.000 36590.9 !cy(C*CCC*CC)+H=cy(C*CCCJCC) 2.70E14 0.000 4803.9 !cy(C*CC*CCC)+H=cy(C*CCCJCC) 1.64E14 0.000 5377.5 !C*cy(CCC*CC)+H=CJcy(CCC*CC) 3.42E13 0.000 6190.1 !Ccy(CCJC*CC)=CH3+C5H6 2.61E14 0.000 39363.3 !Ccy(CC*CC*C)+H=Ccy(CCJC*CC) 1.22E14 0.000 3704.5 !DUP !Ccy(CC*CC*C)+H=Ccy(CCJC*CC) 1.22E14 0.000 3704.5 !DUP !Ccy(C*CC*CC)+H=Ccy(CCJC*CC) 1.62E13 0.000 4517.1 ! C7H7 ! Source: Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions - da Silva (2010) ! Note: Irreversible reactions given the lack of thermodynamic data C5H5+C2H2=>C7H7_3 4.08E+05 2.240 10800 C7H7_3=>C7H7_4 9.25E+11 0.160 9810 C7H7_4=>cC7H7 4.51E+12 0.260 25250 cC7H7=>C7H7_6 5.50E+08 1.560 62120 C7H7_6=>C7H7_7 2.48E+06 1.850 26830 C7H7_7=>C7H7_8 2.10E+12 0.140 300 C7H7_8=>C7H7 1.24E+12 0.310 3620 C7H7=>C7H7_10 1.98E+12 0.500 61000 C7H7_10=>C7H7_14 2.80E+13 0.150 19350 C7H7_3=>C7H7_11 1.01E+10 0.970 19170 C7H7_11=>C#Ccy(C*CC*CC)+H 4.06E+10 1.160 26180 C7H7_11=>C7H7_13 7.42E+04 2.230 10590 C7H7_13=>C7H7_14 1.17E+04 2.780 62710 C7H7_14=>C7H7_15 6.21E+08 1.380 15290 C7H7_13=>fulvenallene+H 4.16E+10 1.240 65980 C7H7_15=>fulvenallene+H 1.02E+13 0.340 46700 C7H7_3=>C5H5+C2H2 2.36E+12 0.630 17860 C7H7_4=>C7H7_3 6.35E+12 0.340 26730 cC7H7=>C7H7_4 1.72E+12 0.680 53730 C7H7_6=>cC7H7 1.37E+08 1.360 25060 C7H7_7=>C7H7_6 1.47E+06 1.900 21050 C7H7_8=>C7H7_7 7.85E+12 -0.010 6880 C7H7=>C7H7_8 3.45E+12 0.250 55690 C7H7_10=>C7H7 4.52E+12 0.190 10050 C7H7_14=>C7H7_10 1.69E+11 0.590 11210 C7H7_11=>C7H7_3 5.61E+10 0.810 16280 C#Ccy(C*CC*CC)+H=>C7H7_11 4.14E+08 1.500 2760 C7H7_13=>C7H7_11 2.80E+04 2.390 54810 C7H7_14=>C7H7_13 1.17E+03 3.070 23500 C7H7_15=>C7H7_14 1.98E+10 0.940 36350 fulvenallene+H=>C7H7_13 3.10E+09 1.510 600 fulvenallene+H=>C7H7_15 1.27E+11 0.850 -73 ! C7H8 mechanism - Oehlschlaeger et al. (2007) C7H8=H+C7H7 2.09E+15 0.000 87510 C7H8=C6H5+CH3 2.66E+16 0.000 97880 ! C7H9 mechanism C7H8+H=C6H6+CH3 5.78E+13 0.000 8088 Ccy(C*CCCJC*C)=C7H8+H 1.80E+09 1.300 27400 Ccy(CJCC*CC*C)=C7H8+H 1.80E+09 1.300 27400 Ccy(CCJC*CC*C)=C7H8+H 1.80E+09 1.300 27400 Ccy(C*CCJCC*C)=C7H8+H 1.80E+09 1.300 27400 ! C7H9 mechanism - Vandeputte et al. CCcyCJC*CC*C=fulvene+CH3 1.06E+11 1.15 39700 CJCcyCC*CC*C=CCcyCJC*CC*C 9.37E+06 1.60 25100 CJCcyCC*CC*C=C5H5+C2H4 1.87E+11 0.68 13900 ! C7H10 mechnaism ! cy(C*CC*CCJC)+CH3=Ccy(CC*CC*CC) 1.00E+13 0.00 0.00 ! cy(C*CC*CCJC)+CH3=Ccy(CC*CCC*C) 1.00E+13 0.00 0.00 !Ccy(CC*CCC*C)=C7H8+H2 2.30E+12 0.000 43737 !Ccy(C*CCCC*C)=C7H8+H2 2.50E+13 0.000 59033 !Ccy(CC*CC*CC)=C7H8+H2 2.50E+13 0.000 59033 !Ccy(C*CCC*CC)=C7H8+H2 2.30E+12 0.000 43737 !Ccy(C*CC*CCC)=C7H8+H2 2.50E+13 0.000 59033 C*CC*CC*CC=Ccy(CC*CC*CC) 4.50E+12 0.000 43259 C*CC*CCC*C=Ccy(CC*CC*CC) 4.50E+12 0.000 43259 ! C7H11 mechanism ! Source: Reactions of allylic radicals that impact molecular weight growth kinetics - Wang et al. (2015) C3H5-A+C4H6=>C*CCCCJC*C 1.76E+12 0.000 11060 C*CCCCJC*C=>C*CCJCC*CC 5.41E+11 0.000 24010 C*CCJCC*CC=>Ccy(CCJCC*CC) 1.04E+11 0.000 21250 Ccy(CCJCC*CC)=>cy(C*CCC*CC)+CH3 5.44E+14 0.000 30250 C*CCJCC*CC=>CC*CC*CCJC 1.77E+12 0.000 31150 CC*CC*CCJC=>C7H11r_R5_73 1.78E+12 0.000 35630 C7H11r_R5_73=>Ccy(CC*CC*C)+CH3 1.95E+15 0.000 40000 C*CCCCJC*C=>C*CCC*CCJC 3.77E+12 0.000 35950 C*CCC*CCJC=>CCC*CC*CCJ 5.25E+12 0.000 31690 CCC*CC*CCJ=>C7H11r_R5_75 2.33E+12 0.000 36950 C7H11r_R5_75=>C5H6+C2H5 3.02E+14 0.000 36990 C*CCC*CCJC=>Ccy(CC*CCCJC) 1.33E+11 0.000 22060 Ccy(CC*CCCJC)=>H+Ccy(C*CCC*CC) 8.11E+13 0.000 34830 Ccy(CC*CCCJC)=>H+Ccy(CC*CC*CC) 8.14E+13 0.000 34790 C*CCCCJC*C=>cy(CJCCC*CCC) 7.75E+09 0.000 23170 cy(CJCCC*CCC)=>cy(C*CCC*CCC)+H 2.44E+14 0.000 38230 C*CCCCJC*C=>C7H11r_R5_19 4.94E+10 0.000 23490 C7H11r_R5_19=>C*Ccy(CCC*CC)+H 2.51E+14 0.000 36800 C7H11r_R5_19=>C7H10_R5_11+H 4.10E+14 0.000 36600 C*CCCCJC*C=>CJcy(CCC*CCC) 1.22E+11 0.000 20320 CJcy(CCC*CCC)=>C*cy(CCC*CCC)+H 1.72E+14 0.000 39960 C*CCCCJC*C=>C3H5-A+C4H6 2.74E+13 0 28110 C*CCJCC*CC=>C*CCCCJC*C 1.13E+12 0 26400 Ccy(CCJCC*CC)=>C*CCJCC*CC 7.54E+13 0 28460 cy(C*CCC*CC)+CH3=>Ccy(CCJCC*CC) 1.32E+13 0 9890 CC*CC*CCJC=>C*CCJCC*CC 1.41E+13 0 44970 C7H11r_R5_73=>CC*CC*CCJC 5.08E+13 0 41100 Ccy(CC*CC*C)+CH3=>C7H11r_R5_73 1.52E+13 0 6680 C*CCC*CCJC=>C*CCCCJC*C 1.34E+13 0 38710 CCC*CC*CCJ=>C*CCC*CCJC 1.38E+13 0 41910 C7H11r_R5_75=>CCC*CC*CCJ 5.64E+13 0 43810 C5H6+C2H5=>C7H11r_R5_75 2.15E+13 0 6780 Ccy(CC*CCCJC)=>C*CCC*CCJC 5.49E+13 0 28720 H+Ccy(C*CCC*CC)=>Ccy(CC*CCCJC) 4.34E+13 0 3120 H+Ccy(CC*CC*CC)=>Ccy(CC*CCCJC) 6.90E+13 0 3280 cy(CJCCC*CCC)=>C*CCCCJC*C 1.68E+13 0 27120 cy(C*CCC*CCC)+H=>cy(CJCCC*CCC) 8.00E+13 0 3500 C7H11r_R5_19=>C*CCCCJC*C 1.92E+13 0 26720 C*Ccy(CCC*CC)+H=>C7H11r_R5_19 1.25E+14 0 3420 C7H10_R5_11+H=>C7H11r_R5_19 1.57E+14 0 2900 CJcy(CCC*CCC)=>C*CCCCJC*C 1.67E+14 0 32590 C*cy(CCC*CCC)+H=>CJcy(CCC*CCC) 2.06E+14 0 3920 ! Source: Genesys !C4H6+C3H5-A=C*CCCCJC*C 2.59E12 0.000 13790.3 !C*CCC*CCJC=CCC*CC*CCJ 6.00E11 0.000 31285.1 !C*CCC*CCJC=Ccy(CC*CCCJC) 5.22E9 0.000 17327.5 !C*CCCCJC*C=C*CCC*CCJC 3.00E11 0.000 32121.6 !C*CCCCJC*C=CJcy(CCC*CCC) 1.95E9 0.000 17160.2 !C*cy(CCC*CCC)+H=CJcy(CCC*CCC) 1.71E13 0.000 6190.1 !Ccy(CC*CC*CC)+H=Ccy(CC*CCCJC) 8.20E13 0.000 5377.5 !DUP !Ccy(CC*CC*CC)+H=Ccy(CC*CCCJC) 8.20E13 0.000 5377.5 !DUP !CC*CC*CCJC=C*CCJCC*CC 1.80E12 0.000 42924.4 !C*CCCCJC*C=C*CCJCC*CC 3.70E10 0.000 25118.9 !C*CCCCJC*C=C7H11r_R5_19 3.74E10 0.000 24617.0 !CC*CC*CCJC=C7H11r_R5_73 7.48E10 0.000 23398.1 !CCC*CC*CCJ=C7H11r_R5_75 3.74E10 0.000 21892.4 !C*CCJCC*CC=Ccy(CCJCC*CC) 5.22E9 0.000 18928.8 !C*Ccy(CCC*CC)+H=C7H11r_R5_19 1.35E14 0.000 4803.9 !DUP !C*Ccy(CCC*CC)+H=C7H11r_R5_19 1.35E14 0.000 4803.9 !DUP !C7H10_R5_11+H=C7H11r_R5_19 6.75E13 0.000 4803.9 !DUP !C7H10_R5_11+H=C7H11r_R5_19 6.75E13 0.000 4803.9 !DUP !C7H11r_R5_73=Ccy(CC*CC*C)+CH3 5.22E14 0.000 39363.3 !C7H11r_R5_75=C2H5+C5H6 1.87E14 0.000 37284.0 ! Benzene submechanism - Herbinet et al. (2013) C6H6+H=C6H5+H2 1.22E+08 2.031 15880 C6H6+O=C6H5+OH 2.00E+13 0.000 14700 C6H6+OH=C6H5+H2O 1.36E+04 2.700 620 C6H6+HO2=C6H5+H2O2 9.20E+12 0.000 28810 C6H6+CH3=C6H5+CH4 2.07E+00 3.861 13300 C6H5+C3H6=C6H6+C3H5-A 7.94E+13 0.000 11940 C6H6+C2H5=C6H5+C2H6 6.30E+11 0.000 15000 C6H6+C2H3=C6H5C2H3+H 7.90E+11 0.000 6400 C6H6+O=C6H5O+H 2.80E+13 0.000 4910 C6H6+OH=C6H5OH+H 1.30E+13 0.000 10600 C4H4+O=C3H4-P+CO 3.00E+13 0.00 1800 C4H4+O=C3H4-A+CO 2.70E+13 0.00 1800 ! Toluene submechanism - Herbinet et al. (2013) C7H8+O=C7H7+OH 6.3E11 0.0 0.0 C7H8+OH=C7H7+H2O 5.2E09 1.0 0.87E3 C7H8+HO2=C7H7+H2O2 4.0E11 0.0 14.0E3 C7H7+HO2=C6H5CH2OOH 8.21E4 2.20 -5.13E3 C6H5CH2OOH=C6H5CH2O+OH 3.29E13 0.42 39.89E3 C6H5CH2OOH=C6H5CHO+H2O 7.45E8 1.19 46.04E3 C6H5CH2O=H+C6H5CHO 5.26E28 -5.081 22.25E3 C6H5CH2O=C6H6+HCO 2.37E32 -6.095 28.81E3 C6H5CH2O=C6H5+CH2O 7.21E33 -6.21 36.85E3 ! Benzaldehyde submechnaisme - Herbinet et al. (2013) C6H5CHO+H=C6H6+HCO 5.8E13 0.0 8.1E3 C6H5CHO+H=C6H5CO+H2 4.0E13 0.0 3.2E3 C6H5CHO+O=C6H5CO+OH 6.0E12 0.0 1.8E3 C6H5CHO+OH=C6H5CO+H2O 7.8E12 0.0 0.0 C6H5CHO+HO2=C6H5CO+H2O2 3.0E12 0.0 11.0E3 C6H5CHO+CH3=C6H5CO+CH4 2.0E-6 5.6 2.5E3 C6H5CO=C6H5+CO 4E14 0.0 29.5e3 ! Ethylbenzene submechanism - Herbinet et al. (2013) C6H5CC+H=C6H6+C2H5 5.8E13 0.0 8.1E3 !! C6H5CC+OH=C6H5OH+C2H5 1.3E13 0.0 10.6E3 !MF as toluene as benzene C6H5CC+CH3=C7H8+C2H5 1.2E12 0.0 1.24E4 ! MF as benzene-kcal C6H5CC+O=C6H5CJC+OH 4.2E11 0.0 -2.0 C6H5CC+OH=C6H5CJC+H2O 3.5E9 1.0 -1.13E3 C6H5CC+HO2=C6H5CJC+H2O2 2.7E11 0.0 12.0E3 C6H5CC+O=C6H5CCJ+OH 5.1E8 1.5 5.05E3 C6H5CC+OH=C6H5CCJ+H2O 3.6E6 2.0 4.82E2 C6H5CC+HO2=C6H5CCJ+H2O2 4.2E4 2.69 1.85E4 C6H5CCJ=C2H4+C6H5 2.0E13 0.0 35.5E3 C6H5CJC+O2=HO2+C6H5C2H3 6.90E11 0.0 15.2E3 C6H5CCJ+O2=HO2+C6H5C2H3 2.60E11 0.0 2.5E3 C6H5CJC+HO2=C6H5CPC 3.60E12 0.0 0.0 !MF KINGAS C6H5CPC=OH+C6H5C(OJ)C 5.00E15 0.0 42500 !MF C6H5C(OJ)C=CH3+C6H5CHO 2.69E13 0.0 12117 !MF as but-3-en-1-oxy ! Styrene submechanism - Herbinet et al. (2013) C6H5C2H3+OH=C7H7+CH2O 1.4E12 0.0 -0.9E3 ! C6H5C2H3+H=C6H5C2H2+H2 3.3E5 2.53 9.2E3 !MF! C6H5C2H3+OH=C6H5C2H2+H2O 1.5E6 2.0 0.4E3 !! C6H5C2H3+CH3=C6H5C2H2+CH4 3.5E13 0.0 15.5E3 ! C6H5C2H2+O2=C6H5CO+CH2O 4.5E16 -1.39 1.0E3 !! ** ! C7H10 + R CH3+CCcyCC*CC*C=CH4+CCcyCJC*CC*C 1.50E+03 2.800 2600 CH3+CCcyC*CC*CC=CH4+CCcyCJC*CC*C 9.40E+02 2.880 4000 CH3+CCcyC*CCC*C=CH4+CCcyCJC*CC*C 1.60E+03 2.880 4300 H+CCcyCC*CC*C=H2+CCcyCJC*CC*C 1.30E+08 1.730 2500 H+CCcyC*CC*CC=H2+CCcyCJC*CC*C 5.70E+07 1.890 3000 H+CCcyC*CCC*C=H2+CCcyCJC*CC*C 6.50E+07 1.870 2900 C3H5-A+CCcyCC*CC*C=C3H6+CCcyCJC*CC*C 3.01E+02 2.970 9160 C3H5-A+CCcyC*CC*CC=C3H6+CCcyCJC*CC*C 1.91E+02 3.140 11500 C3H5-A+CCcyC*CCC*C=C3H6+CCcyCJC*CC*C 1.91E+02 3.140 11500 H+Ccy(C*CCCC*C)=H2+Ccy(C*CCCJC*C) 6.60E+08 1.700 2500 H+Ccy(C*CCCC*C)=H2+Ccy(C*CCJCC*C) 6.60E+08 1.700 2500 H+Ccy(CC*CC*CC)=H2+Ccy(CCJC*CC*C) 6.60E+08 1.700 2500 H+Ccy(CC*CC*CC)=H2+Ccy(CJCC*CC*C) 6.60E+08 1.700 2500 H+Ccy(C*CC*CCC)=H2+Ccy(C*CCCJC*C) 6.60E+08 1.700 2500 H+Ccy(C*CC*CCC)=H2+Ccy(CJCC*CC*C) 6.60E+08 1.700 2500 H+Ccy(C*CCC*CC)=H2+Ccy(C*CCCJC*C) 5.20E+08 1.710 1900 H+Ccy(C*CCC*CC)=H2+Ccy(CJCC*CC*C) 5.20E+08 1.710 1900 H+Ccy(CC*CCC*C)=H2+Ccy(C*CCJCC*C) 5.20E+08 1.710 1900 H+Ccy(CC*CCC*C)=H2+Ccy(CCJC*CC*C) 5.20E+08 1.710 1900 CH3+Ccy(CC*CCC*C)=CH4+Ccy(C*CCJCC*C) 2.80E+03 2.890 3500 CH3+Ccy(CC*CCC*C)=CH4+Ccy(CCJC*CC*C) 2.80E+03 2.890 3500 CH3+Ccy(C*CC*CCC)=CH4+Ccy(C*CCCJC*C) 2.90E+03 2.890 3400 CH3+Ccy(C*CC*CCC)=CH4+Ccy(CJCC*CC*C) 2.90E+03 2.890 3400 CH3+Ccy(C*CCC*CC)=CH4+Ccy(C*CCCJC*C) 2.80E+03 2.890 3500 CH3+Ccy(C*CCC*CC)=CH4+Ccy(CJCC*CC*C) 2.80E+03 2.890 3500 CH3+Ccy(C*CCCC*C)=CH4+Ccy(C*CCCJC*C) 2.90E+03 2.890 3400 CH3+Ccy(C*CCCC*C)=CH4+Ccy(C*CCJCC*C) 2.90E+03 2.890 3400 CH3+Ccy(CC*CC*CC)=CH4+Ccy(CCJC*CC*C) 2.90E+03 2.890 3400 CH3+Ccy(CC*CC*CC)=CH4+Ccy(CJCC*CC*C) 2.90E+03 2.890 3400 C3H5-A+Ccy(CC*CCC*C)=C3H6+Ccy(C*CCJCC*C) 3.89E+02 3.120 9480 C3H5-A+Ccy(CC*CCC*C)=C3H6+Ccy(CCJC*CC*C) 3.89E+02 3.120 9480 C3H5-A+Ccy(C*CCCC*C)=C3H6+Ccy(C*CCCJC*C) 1.88E+02 3.180 9860 C3H5-A+Ccy(C*CCCC*C)=C3H6+Ccy(C*CCJCC*C) 1.88E+02 3.180 9860 C3H5-A+Ccy(CC*CC*CC)=C3H6+Ccy(CCJC*CC*C) 1.88E+02 3.180 9860 C3H5-A+Ccy(CC*CC*CC)=C3H6+Ccy(CJCC*CC*C) 1.88E+02 3.180 9860 C3H5-A+Ccy(C*CCC*CC)=C3H6+Ccy(C*CCCJC*C) 3.89E+02 3.120 9480 C3H5-A+Ccy(C*CCC*CC)=C3H6+Ccy(CJCC*CC*C) 3.89E+02 3.120 9480 C3H5-A+Ccy(C*CC*CCC)=C3H6+Ccy(C*CCCJC*C) 1.88E+02 3.180 9860 C3H5-A+Ccy(C*CC*CCC)=C3H6+Ccy(CJCC*CC*C) 1.88E+02 3.180 9860 ! C8H9 - Vandeputte et al. C6H6+C2H3=C*CcyCC*CC*CCJ 6.120e+04 2.410 0.130 ! C8H10 + R CH3+C*CCcy(C*CC*CC)=CH4+C*CCcyCJC*CC*C 9.40E+02 2.880 4000 CH3+C*CCcy(C*CCC*C)=CH4+C*CCcyCJC*CC*C 1.60E+03 2.880 4300 CH3+C*CCcyCC*CC*C=CH4+C*CCcyCJC*CC*C 1.50E+03 2.800 2600 !C3H5-A+C*CCcy(C*CC*CC)=C3H6+C*CCcyCJC*CC*C 1.91E+02 3.140 11500 !C3H5-A+C*CCcy(C*CCC*C)=C3H6+C*CCcyCJC*CC*C 1.91E+02 3.140 11500 !C3H5-A+C*CCcyCC*CC*C=C3H6+C*CCcyCJC*CC*C 3.01E+02 2.970 9160 C3H5-A+C*CCcy(C*CC*CC)=C3H6+C*CCcyCJC*CC*C 3.85E13 0.000 24179.2 C3H5-A+C*CCcy(C*CCC*C)=C3H6+C*CCcyCJC*CC*C 3.85E13 0.000 24179.2 C3H5-A+C*CCcyCC*CC*C=C3H6+C*CCcyCJC*CC*C 8.68E12 0.000 20912.5 ! C10H9 mechanism - Vandeputte et al. CPD*CPD+H=CPDcyCJC*CC*C 1.63E+09 1.61 100 CPDcyCJC*CC*C=CPD*cyCC*CCJC 2.46E+08 1.46 16700 CPD*cyCC*CCJC=CPD*cyCC*CCCJ 5.46E+06 2.01 27500 CPDcyCJC*CC*C=tricyclicC10H9 8.89E+11 0.12 9600 tricyclicC10H9=Spiro45_C10H9 7.73E+11 0.31 22900 Spiro45_C10H9=C6H5C*CC*CJ 1.30E+12 0.45 25600 Spiro45_C10H9=tricyclicC10H9f 4.14E+11 0.34 11900 tricyclicC10H9f=C10H9 8.79E+11 0.33 10500 C10H9=C10H8+H 1.34E+08 1.55 15300 C6H5C*CC*CJ=C10H9 3.42E+11 0.22 4800 ! C10H10 H+CPDcyCJC*CC*C=C10H10 1.00E+14 0.000 0.000 H+CPD*cyCC*CCJC=C10H10_1 1.00E+14 0.000 0.000 H+CPD*cyCC*CCJC=C10H10_2 1.00E+14 0.000 0.000 H+CPDcyCJC*CC*C=C10H10_2 1.00E+14 0.000 0.000 H+CPD*cyCC*CCCJ=C10H10_3 1.00E+14 0.000 0.000 H+CPDcyCJC*CC*C=C10H10_3 1.00E+14 0.000 0.000 H+CPD*cyCC*CCCJ=C10H10_4 1.00E+14 0.000 0.000 H+CPD*cyCC*CCCJ=C10H10_5 1.00E+14 0.000 0.000 H+CPD*cyCC*CCJC=C10H10_5 1.00E+14 0.000 0.000 ! C10H10 + R C3H5-A+C10H10=C3H6+CPDcyCJC*CC*C 6.02E+02 2.970 9160 C3H5-A+C10H10_1=C3H6+CPD*cyCC*CCJC 3.82E+02 3.140 11500 C3H5-A+C10H10_2=C3H6+CPD*cyCC*CCJC 1.91E+02 3.140 11500 C3H5-A+C10H10_2=C3H6+CPDcyCJC*CC*C 3.01E+02 2.970 9160 C3H5-A+C10H10_3=C3H6+CPD*cyCC*CCCJ 1.91E+02 3.140 11500 C3H5-A+C10H10_3=C3H6+CPDcyCJC*CC*C 3.01E+02 2.970 9160 C3H5-A+C10H10_4=C3H6+CPD*cyCC*CCCJ 1.91E+02 3.140 11500 C3H5-A+C10H10_5=C3H6+CPD*cyCC*CCCJ 1.91E+02 3.140 11500 C3H5-A+C10H10_5=C3H6+CPD*cyCC*CCJC 1.91E+02 3.140 11500 CH3+C10H10=CH4+CPDcyCJC*CC*C 3.00E+03 2.800 2600 CH3+C10H10_1=CH4+CPD*cyCC*CCJC 1.88E+03 2.880 4000 CH3+C10H10_2=CH4+CPD*cyCC*CCJC 9.40E+02 2.880 4000 CH3+C10H10_2=CH4+CPDcyCJC*CC*C 1.50E+03 2.800 2600 CH3+C10H10_3=CH4+CPD*cyCC*CCCJ 9.40E+02 2.880 4000 CH3+C10H10_3=CH4+CPDcyCJC*CC*C 1.50E+03 2.800 2600 CH3+C10H10_4=CH4+CPD*cyCC*CCCJ 9.40E+02 2.880 4000 CH3+C10H10_5=CH4+CPD*cyCC*CCCJ 9.40E+02 2.880 4000 CH3+C10H10_5=CH4+CPD*cyCC*CCJC 9.40E+02 2.880 4000 H+C10H10=H2+CPDcyCJC*CC*C 2.60E+08 1.730 2500 H+C10H10_1=H2+CPD*cyCC*CCJC 1.14E+08 1.890 3000 H+C10H10_2=H2+CPD*cyCC*CCJC 5.70E+07 1.890 3000 H+C10H10_2=H2+CPDcyCJC*CC*C 1.30E+08 1.730 2500 H+C10H10_3=H2+CPD*cyCC*CCCJ 5.70E+07 1.890 3000 H+C10H10_3=H2+CPDcyCJC*CC*C 1.30E+08 1.730 2500 H+C10H10_4=H2+CPD*cyCC*CCCJ 5.70E+07 1.890 3000 H+C10H10_5=H2+CPD*cyCC*CCCJ 5.70E+07 1.890 3000 H+C10H10_5=H2+CPD*cyCC*CCJC 5.70E+07 1.890 3000 ! C10H11 mechanism - Vandeputte et al. C5H5+C5H6=CPDcy(CCJC*CC) 5.65E+01 2.74 3300 CPDcy(CCJC*CC)=CPD1cy(CCJC*CC) 1.12E+08 1.64 22700 CPDcy(CCJC*CC)=CPDC*CC*CCJ 1.58E+11 0.80 41800 CPDC*CC*CCJ=bicyclicC10H11 5.51E+11 0.28 12900 bicyclicC10H11=C4H5cyCCJC*CC*C 7.75E+11 0.44 18700 C4H5cyCCJC*CC*C=C4H5-N+C6H6 7.14E+12 0.52 22900 CPDC*CC*CCJ=CPD1C*CC*CCJ 1.28E+08 1.55 18400 CPD1cy(CCJC*CC)=CPD1C*CC*CCJ 1.71E+10 0.90 31600 CPD1C*CC*CCJ=CPDylC*CC*CC 2.59E+08 1.01 26400 CPDylC*CC*CC=MIndeneJ 7.90E+10 0.29 21100 MIndeneJ=Indene3AH+CH3 3.02E+11 1.22 46300 MIndeneJ=MIndeneJ2 6.07E+06 2.00 26100 MIndeneJ2=C9H8+CH3 1.71E+11 0.86 22700 !*************************************************** !*** Propene oxidation mechanism by Burke et al. *** !*************************************************** !REF:2 PARAMETER FIT TO HONG ET AL.PROC. OF THE COMB. INST. 33 (2011) 309–316 H+O2<=>O+OH 1.040E+014 0.000 15286.0 !REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) O+H2<=>H+OH 5.080E+004 2.670 6292.0 !REF:LAM ET AL. SUBMITTED IJCK OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 !REF:SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ !REF: LI IJCK 36: 566–575, 2004 !REF:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 !REF:EFFICIENCIES FROM GRI 3.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ !REF:FERNANDES PCCP 2008 H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.00/ H2O/ 10.00/ AR/ 0.00/ CH4/ 2.00/ C2H6/ 3.00/ H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !REF: BATES ET AL. PCCP 3 (2001) 2337-2342 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ !REF:LPL * 1.5 AK H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 LOW/ 9.192E+018 -1.200 0.0/ TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ HO2+H<=>OH+OH 7.079E+013 0.000 295.0 !REF:MICHAEL SUTHERLAND 2000 H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) HO2+O<=>OH+O2 3.250E+013 0.000 0.0 !REF:KEYSER, J. PHYS. CHEM. 92:1193 (1988) REDUCED BY 15% HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 !REF:HIPPLER ET AL. J.CHEM.PHYS 93 1755-1760 (1990) HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 DUP !REF:REDUCED BY 13% HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 DUP !REF:TROE, COMBUST. FLAME, 158:594-601 (2011) !REF:RATE CONSTANT IS FOR N2 H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 LOW/ 1.865E+025 -2.300 48749.0/ TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ !REF:EFFICIENCIES FOR H2 AND CO TAKEN FROM LI ET AL., INT. J. CHEM. KINET. 36:566-575 (2004) H2/ 3.70/ CO/ 2.80/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 !REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 !REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP !REF:MEULLER 99 * 0.76 CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ !REF:86TSA/ HAM * 0.44 CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 !REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP !REF:YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 !REF:LI ET AL. IJCK 2007 *1.2 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:TIMONEN ET AL., JPC, 92:651 (1988) HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+OH<=>CO+H2O 3.011E+013 0.000 0.0 !REF:TIMONEN ET AL., JPC, 92:651 (1988) !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 !REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 !REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 !REF: HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 !REF:ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 !REF:WKM ESTIMATE OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 !REF: H+CO2<=>OCHO 7.500E+013 0.000 29000.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 !REF:OH* KATHROTIA ET AL. COMB & FLAME 2010 H+O+M<=>M+OH* 1.500E+013 0.000 5975.0 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ OH*+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 OH*+H2<=>OH+H2 2.950E+012 0.500 -444.0 OH*+N2<=>OH+N2 1.080E+011 0.500 -1242.0 OH*+OH<=>OH+OH 6.010E+012 0.500 -764.0 OH*+H<=>OH+H 1.310E+012 0.500 -167.0 OH*+AR<=>OH+AR 1.690E+012 0.000 4135.0 OH*<=>OH 1.450E+006 0.000 0.0 OH*+O2<=>OH+O2 2.100E+012 0.500 -478.0 OH*+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 OH*+CO<=>OH+CO 3.230E+012 0.500 -787.0 OH*+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 CH+O2<=>CO+OH* 4.040E+013 0.000 0.0 C2H+O<=>CO+CH* 6.200E+012 0.000 0.0 C+H+M<=>CH*+M 6.000E+014 0.000 6940.0 !REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 !REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CH*+M<=>CH+M CH*+AR<=>CH+AR 4.000E+011 0.500 0.0 CH*+H2O<=>CH+H2O 5.300E+013 0.000 0.0 CH*+CO<=>CH+CO 2.440E+012 0.500 0.0 CH*+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 CH*+O2<=>CH+O2 2.480E+006 2.140 -1720.0 CH*+H2<=>CH+H2 1.470E+014 0.000 1361.0 CH*+CH4<=>CH+CH4 1.730E+013 0.000 167.0 CH*<=>CH 1.860E+006 0.000 0.0 CH*+N2<=>CH+N2 3.030E+002 3.400 -381.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 !REF:IRDAM ET AL., IJCK 1993, 25, 285 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 !REF:CURRAN FIT TO NIST DATABASE CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 !REF:BAULCH ET AL. !REF:JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: !REF:34, 3, 757-1397 2005 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 !REF:J. PHYS. CHEM. A 109, 12027-12035, 2005 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 !REF:PHIL TAYLOR CH3CHO+OH X 1.5 !REF:26TH INTL. COMBUSTION SYMP. P 497--504. CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 !REF:CURRAN ESTIMATE HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 !REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !REF:CURRAN ESTIMATE OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 !REF:MARINOV ESTIMATE HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !REF:MARINOV ESTIMATE HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !REF: CURRAN ESTIMATE OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 !REF:MARINOV ESTIMATE HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !REF:MARINOV ESTIMATE HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !REF:CURRAN ESTIMATE CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 !REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 !REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 !REF: CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 !REF:HOYERMANN ET AL., 18TH SYMPOSIUM CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 !REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 !REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 !REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 OH+CH2OH<=>H2O+CH2O 2.400E+013 0.000 0.0 O+CH2OH<=>OH+CH2O 4.200E+013 0.000 0.0 CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 !REF:CURRAN ESTIMATE CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !REF:NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ !REF:J. CHEM. PHYS. 134, 094302 (2011) CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 !REF:XU ET AL. PROC 31 2007 159-166 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !REF:CURRAN ESTIMATE CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 !REF:GRI CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 !REF:CURRAN, FIT TO NIST DATABASE CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 !REF:GRI 3.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:X1.5 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 !REF:GRI 3.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !REF:ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, DO NOT HAVE TO COMBINE THE K'S. !REF:IT'S NOT REALLY SIGNIFICANT ANYWAY CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ !REF:INCREASED BY FACTOR OF 2 TO IMPROVE AGREEMENT WITH CH4 FLAMESPEED CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ CH3+OH<=>CH2+H2O 4.293E+004 2.568 3997.8 !REF:MARINOV 1996 HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 !REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279–286 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 !REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 !REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 !REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 !REF:R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 !REF:NEW FIT FROM HJC !REF:X1.5 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 !REF: LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !REF:GRI CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:GRI 3.0 CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 !REF:GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 !REF: GRI CH+H<=>C+H2 1.100E+014 0.000 0.0 !REF:MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) CH+O<=>CO+H 5.700E+013 0.000 0.0 !REF:GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) CH+OH<=>HCO+H 3.000E+013 0.000 0.0 CH2+H<=>CH+H2 3.000E+013 0.000 0.0 !REF:MAYER, S. W. ET AL., ELEVENTH INTERNATIONAL SYMPOSIUM ON COMBUSTION !REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) CH+H2O<=>H+CH2O 1.774E+016 -1.220 23.8 !REF:SMITH ET AL., GRI MECH VERSION 2.11 !REF:1/ 2 OF BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 !REF:WANG ET AL., JPC A 107:11414 (2003) CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ !REF:GRI 3.0 C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !REF: *MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !REF:CURRAN, FIT TO NIST DATABASE C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995–1003 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !REF:MILLER, J.A. AND BOWMAN, C.T., !REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 !REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !REF:HP AND LP LIMIT*0.7 C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF: H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 !REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 !REF:STEWART ET AL C&F 1989 CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ !REF:CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 !REF:GRI 3.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 !REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 !REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 !REF: HARTMANN ET AL. 1990 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 !REF: CURRAN ESTIMATE CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 !REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 !REF:BASED ON CH4+CH3O2 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 !REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995–1003 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 DUP PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 DUP C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ !REF:LIFSHITZ ET AL. 1983 C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 !REF:CURRAN, FIT TO NIST DATABASE C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 !REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 !REF:ANALOGY WITH ETHENE C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 !REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ !REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 !REF:CURRAN, FIT TO NIST DATABASE CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 !REF:JUAN LI'S PHD THESIS CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 !REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167–174 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:TAYLOR ET AL. 1996 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ !REF: CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 !REF: CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:ANALOGY TO CH3O2+CH2O CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 !REF: ANALOGY TO C2H6+HO2 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 !REF:SAHETCHIAN ET AL. 1992 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 !REF:ANALOGY TO CH3CO<=>CH3+CO CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !REF:LPL TIMES 2 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ !REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !REF:DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS !REF:IMPORTANT FOR ACETONE FLAME SPEEDS CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ !REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 !REF:CURRAN ESTIMATE CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 !REF: CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 !REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 !REF:WKM CALCULATION, CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 CH2(S)+CH2CO<=>C2H4+CO 1.600E+014 0.000 0.0 HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 !REF:GRI HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 !REF:KLIPPENSTEIN 2002 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 !REF:FULLE, D.; HIPPLER, H.; STRIEBEL, F. !REF:J. CHEM. PHYS. 108: 6709-6716 1998 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 !REF:REG 2.11 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 !REF:GRI 3.0 C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:GRI C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 !REF:BAULCH ET AL. !REF:JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: !REF:34, 3, 757-1397 2005 !REF:MAKING BRANCHING RATIO 55:45 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !REF:J. PHYS. CHEM 109 2005 7489-7499 (PEETERS) !REF: FROM STANFORD C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 !REF:SJK, J PHYS CHEM 110 2006 6960-6970 C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ !REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 !REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 !REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 !REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 !REF:CHANGED PRODUCTS FROM CH3+HCO C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:WKM 19/ 04/ 2010 !REF:TAKEN FROM SAN DIEGO MECH !REF: MARINOV, 1995 !REF:CHECK EFFECT!!!!! C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 !REF:WKM 22/ 04/ 2010 !REF:FROM BILL PITZ'S SUGGESTION C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !REF:WKM 22/ 04/ 2010 !REF:FROM BILL PITZ'S SUGGESTION C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 !REF:PITZ ESTIMATE C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 !REF:BAULCH AND COBOS REDUCED BY A FACTOR OF 4 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 !REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 !REF:MARINOV ESTIMATE. CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 !REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:N.M MARINOV ET AL., COMBUST. FLAME 114 (1998) 192-213 !REF:ADOPTING KLIPPENSTEIN'S PRODUCTS FOR ONE OF THE CHANNELS, !REF:TO COMBAT OVER-PRODUCTION OF C2H2 IN ETHYLENE JSR !C2H3+O2<=>CH2O+HCO 2.380E+027 -4.859 4912.3 !C2H3+O2<=>CH2CHO+O 5.340E+012 -0.013 3322.7 !C2H3+O2=>H+CO+CH2O 3.380E+014 -0.885 2176.7 !REF: CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 !REF:86TSA/ HAM C2H3+H<=>C2H2+H2 9.000E+013 0.000 0.0 !REF:USC ESTIMATE C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 !REF: GRI 3.0 C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:GRI C2H+O<=>CH+CO 5.000E+013 0.000 0.0 C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 !REF:99 LAS/ WAN C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ !REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 C2H2+HO2<=>CH2CO+OH 6.030E+009 0.000 7949.0 !REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ !REF:GRI 3.0 AND USC II C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 !REF:GRI 2.11 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 !REF: SMB 04/ 09/ 2013 !REF: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor C2H5OH+OH<=>SC2H4OH+H2O 7.520E+004 2.490 -1474.1 C2H5OH+OH<=>PC2H4OH+H2O 3.760E+003 2.780 -1810.2 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH !REF: Mittal 2013 ( increased by 1.75 Zhou ) C2H5OH+HO2<=>SC2H4OH+H2O2 2.450E-005 5.260 7475.1 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 !REF:ANAOLGY WITH C2H5OH+HO2 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 1.225E-005 5.260 7475.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.995E-002 4.300 15333.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 3.236E-007 5.300 10533.1 !REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 !REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 !REF:1/ 2 OF C4H10+C2H5 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 !REF:ESTIMATE C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 !REF:CURRAN, FIT TO NIST DATABASE !REF:WKM CALCULATION. SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ !REF:BASED ON C3H6OH+O2 REACTION O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 !REF: O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 !REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ !REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ !REF:ESTIMATE CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 !REF:CURRAN ESTIMATE CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 !REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 !REF: CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 !REF:ESTIMATE CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 !REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 !REF:ANALOGY TO ETHANE CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 !REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 CH3COCH2+HO2<=>CH3COCH2O+OH 2.410E+013 0.000 0.0 CH3COCH2+CH3O2<=>CH3COCH2O+CH3O 1.205E+013 0.000 0.0 CH3COCH2+H<=>CH3COCH3 1.000E+013 0.000 0.0 CH3COCH2O<=>CH3CO+CH2O 5.000E+010 0.000 5108.0 !REF: CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 !REF:WESTBROOK ESTIMATE CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 !REF:ESTIMATE C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !REF:BASED ON CH3CHO+H !C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 !REF:TAYLOR ET AL. 1996 !C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 !REF:BASED ON CH3CHO+HO2 !C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 !C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 !REF:ANALOGY WITH ACETALDEHYDE. C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 !REF:ANALOGY WITH CH3CHO+CH3O C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 !REF:BASED ON CH3CHO+HO2 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 !REF: C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 !REF:ANALOGY WITH CH3CHO+H C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 !REF:ANALOGY WITH CH3CHO+O C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 !REF:ESTIMATE C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 !REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 !REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 !REF:!ANALOGY WITH CH3CHO+CH3O C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 !REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:ACETALDEHYDE ANALOG C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 !REF:BASED ON CH3CHO+HO2 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 !REF:ESTIMATE C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 !REF:BASED ON CH3CHO+HO2 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:!ANALOGY WITH ACETALDEHYDE C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 !REF:COOK ET AL. J. PHYS. CHEM A 2009, 113, 9974-9980 CH3OCH3(+M)<=>CH3+CH3O(+M) 4.380E+021 -1.570 83890.0 LOW/ 7.520E+015 0.000 42790.0/ TROE/ 4.540E-001 1.000E-030 2.510E+003/ !REF:ARIF M, ET AL., J. PHYS. CHEM. A, 101, 13, 2436-2441 (1997). CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+006 2.000 -651.7 !REF:CURRAN, FIT TO NIST DATABASE CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 !REF:CURRAN 08 NIST FIT CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 !REF:BASED ON J. AGUILERA-IPARRAGUIRRE ET AL !REF:J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:THE A-FACTOR FOR ABSTRACTION BY HO2 AND CH3O2 WAS MULTIPLIED BY 0.5 CH3OCH3+HO2<=>CH3OCH2+H2O2 8.670E+002 3.010 12090.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 3.120E+002 3.120 13190.0 !REF: CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-006 5.730 5700.0 CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 !REF:ESTIMATE CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 !REF: CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 CH3OCH2<=>CH2O+CH3 1.600E+013 0.000 25500.0 !REF:ESTIMATE CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 CH3OCH2+O2<=>CH3OCH2O2 2.000E+012 0.000 0.0 !REF:!REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:!1/ 2 CH3O2+CH2O<=>CH3O2H+HCO CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 !REF:ESTIMATE CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+010 0.000 500.0 !REF: CH3OCHO+H<=>CH3OCH2O 1.000E+013 0.000 7838.0 !REF:ESTIMATE EA EQUALS DELTAH+RS+EABS CH3OCH2O2<=>CH2OCH2O2H 6.000E+010 0.000 21580.0 !REF: ESTIMATE EA<=>DELTAU+EADDN. CH2OCH2O2H=>OH+CH2O+CH2O 1.500E+013 0.000 20760.0 !REF:ESTIMATE CH2OCH2O2H+O2<=>O2CH2OCH2O2H 7.000E+011 0.000 0.0 O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+010 0.000 18580.0 HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+016 0.000 40500.0 !REF:WKM RECOMMENDATION 8/ 9/ 2010 !REF:ESTIMATE CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 HOCH2O+CO<=>HOCH2OCO 1.500E+011 0.000 4800.0 CH2OH+CO2<=>HOCH2OCO 1.500E+011 0.000 35720.0 !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 !REF:ESTIMATE CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 !REF:ANOLOGY TO PROPANE CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 !REF:CURRAN ESTIMATE TSANG '88 PRIMARY H CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 !REF:CURRAN ESTIMATE TSANG '88 SECONDARY H CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 !REF: FIT TO COHEN/ WESTBERG '86 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 !REF:1/ 2 TSANG'S C3H8+H !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 !REF:C3H8+CH3<=>IC3H7+CH4 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 !REF:C3H8+CH3<=>NC3H7+CH4 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 !REF:ESTIMATE CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 !REF:ANOLOGY WITH HO2 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 !REF:C3H8+HCO !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 !REF: PRIVATE COMMUNICATION FROM S.J. KLIPPENSTEIN CH3OCO<=>CH3+CO2 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 9.720E+012 -1.310 9416.7/ PLOG/ 1.0000 1.250E+016 -1.830 11340.8/ PLOG/ 10.0000 1.040E+018 -2.100 12826.9/ PLOG/ 100.0000 8.690E+017 -1.810 13656.7/ CH3OCO<=>CH3O+CO 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 1.030E+003 1.290 25401.0/ PLOG/ 1.0000 4.090E+005 0.810 21969.1/ PLOG/ 10.0000 9.020E+014 -1.720 21767.5/ PLOG/ 100.0000 2.825E+022 -3.440 23592.4/ !REF:PIERRE GLAUDE'S RATES !REF: CURRAN ESTIMATE CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 !REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:ESTIMATE NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF:ESTIMATE IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF: C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 H+C3H8<=>H2+IC3H7 1.300E+006 2.400 4471.0 H+C3H8<=>H2+NC3H7 3.490E+005 2.690 6450.0 C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 !REF:FIT TO NIST DATABASE CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 !REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., !REF:AND GLASSMAN, I., TO BE PUBLISHED. IC3H7+C3H8<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 C2H3+C3H8<=>C2H4+IC3H7 1.000E+011 0.000 10400.0 C2H3+C3H8<=>C2H4+NC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+IC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+NC3H7 1.000E+011 0.000 10400.0 !REF:DAGAUT ET AL., CST 71, 111(1990) C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 !REF:DRYER ESTIMATE C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:SCALED AS PER CARSTENSEN ET AL CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+000 3.970 18280.0 CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+001 3.580 14810.0 C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+000 3.970 18280.0 C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+001 3.580 14810.0 !REF:ANALOGY TO C2H6+HO2 NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, !REF:VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, !REF:VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 !REF:CURRAN INC. INT J CHEM KINET 38: 250–275, 2006 !REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 !REF:REF:CURRAN INC. INT J CHEM KINET 38: 250–275, 2006 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !REF:ANALOGY WITH ACETALDEHYDE C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ C3H5-A+H(+M)<=>C3H6(+M) 1.000E+014 0.000 0.0 LOW/ 6.650E+059 -12.000 5967.8/ TROE/ 2.000E-002 1.097E+003 1.097E+003 6.860E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 !REF: ANALOGY WITH C2H4 C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 C3H6+O=>CH3CHCO+H+H 3.050E+006 1.880 183.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.1 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 !REF: TOTAL RATE ZADOR (PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053)/VASU(J. PHYS. CHEM. A 2010, 114, 11529–11537) ALTERED BRANCHING RATIO C3H6+OH<=>C3H5-A+H2O 4.460E+006 2.072 1050.8 C3H6+OH<=>C3H5-S+H2O 1.860E+005 2.369 2502.0 C3H6+OH<=>C3H5-T+H2O 1.800E+006 1.979 2235.2 !REF:Bill !REF: Reduced Ea by difference between BD for secondary alkyl and primary allylic with f<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 C3H6+CH3O<=>C3H5-A+CH3OH 8.400E+010 0.000 2600.0 !REF: C3 NUIG CALCULATION J.M C3H6+HO2<=>C3H5-S+H2O2 9.570E+002 3.059 20798.6 C3H6+HO2<=>C3H5-T+H2O2 1.560E+004 2.820 24427.9 C3H6+HO2<=>IC3H7O2 1.050E-025 3.520 5109.0 PLOG/ 0.0130 8.280E+054 -14.710 21141.0/ PLOG/ 0.9869 1.170E+042 -10.250 18891.0/ PLOG/ 9.8700 1.170E+038 -8.770 18811.0/ PLOG/ 98.6900 5.570E+022 -3.910 13896.0/ C3H6+HO2<=>C3H6OOH2-1 4.850E-021 2.650 11201.0 PLOG/ 0.0130 1.310E+013 -1.840 8561.0/ PLOG/ 0.9869 5.930E+017 -2.610 11533.0/ PLOG/ 9.8700 8.340E+024 -4.400 16440.0/ PLOG/ 98.6900 3.750E+023 -3.680 17965.0/ C3H6+HO2<=>C3H6O1-2+OH 1.130E+019 -1.680 23587.0 PLOG/ 0.0130 3.730E+003 2.640 11173.0/ PLOG/ 0.9869 1.780E+012 0.110 16137.0/ PLOG/ 9.8700 3.900E+017 -1.400 20077.0/ PLOG/ 98.6900 1.130E+019 -1.680 23587.0/ C3H6+HO2<=>IC3H7+O2 8.870E+022 -3.090 26586.0 PLOG/ 0.0130 1.020E+007 1.160 10273.0/ PLOG/ 0.9869 1.310E+020 -2.580 19078.0/ PLOG/ 9.8700 4.140E+028 -4.920 26212.0/ PLOG/ 98.6900 8.870E+022 -3.090 26586.0/ C3H6OOH2-1<=>C3H6O1-2+OH 6.910E+007 1.370 13373.0 PLOG/ 0.0130 2.660E+035 -8.360 18056.0/ PLOG/ 0.9869 1.960E+035 -7.660 20595.0/ PLOG/ 9.8700 2.240E+033 -6.750 21619.0/ PLOG/ 98.6900 8.480E+026 -4.580 20278.0/ C3H6+HO2<=>C3H5-A+H2O2 3.070E-002 4.403 13547.2 !REF:LASKIN ET AL IJCK 32 589-614 2000 !REF: CURRAN EST C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.540E+009 1.350 2542.0/ PLOG/ 0.0400 7.880E+010 0.870 3599.6/ PLOG/ 1.0000 2.670E+012 0.470 5431.1/ PLOG/ 10.0000 9.250E+022 -2.600 12898.0/ PLOG/ 100.0000 1.320E+023 -2.420 16500.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 10.0000 1.240E+005 2.520 3679.1/ PLOG/ 100.0000 2.510E+003 2.910 3980.9/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 8.670E+048 -12.540 18206.0/ PLOG/ 0.0400 1.060E+049 -12.040 20001.0/ PLOG/ 1.0000 7.670E+047 -11.170 22366.0/ PLOG/ 10.0000 1.810E+045 -10.030 23769.0/ PLOG/ 100.0000 2.040E+040 -8.250 24214.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.120E+043 -11.300 13080.0/ PLOG/ 0.0400 7.280E+039 -9.880 13164.0/ PLOG/ 1.0000 2.600E+033 -7.460 12416.0/ PLOG/ 10.0000 3.850E+027 -5.380 11455.0/ PLOG/ 100.0000 1.660E+021 -3.170 10241.0/ DUP C3H6+H<=>C3H5-A+H2 3.644E+005 2.455 4361.2 C3H6+H<=>C3H5-T+H2 1.498E+002 3.381 8909.5 C3H6+H<=>C3H5-S+H2 5.101E+002 3.234 12357.0 DUP C3H6+H<=>C3H5-S+H2 3.969E+002 3.252 12007.0 DUP C2H4+CH3<=>C2H3+CH4 9.760E+002 2.947 15148.0 DUP C2H4+CH3<=>C2H3+CH4 8.130E-005 4.417 8835.8 DUP !REF:LASKIN ET AL IJCK 32 589-614 2000 !REF:ORIGINAL:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 C3H5-A+HO2<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ C3H5O<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ C3H5O<=>C2H3OCH2 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ C3H5O<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ C3H5O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ C3H5O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ C2H3OCH2<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ C2H3OCH2<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ C2H3OCH2<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ C2H3OCH2<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ CH2CH2CHO<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ CH2CH2CHO<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ CH2CH2CHO<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C2H3+CH2O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+O2<=>C3H5-A+HO2 5.960E+019 -1.670 46192.1 C3H6+O2<=>C3H5-S+HO2 2.000E+013 0.000 62270.0 C3H6+O2<=>C3H5-T+HO2 1.000E+013 0.000 58770.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 !REF:!ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !REF:ANALOGY TO C3H6+HO2 C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 7.680E-002 4.403 13547.2 !REF: !REF:ANALOGY TO C3H6+HO2 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.680E-002 4.403 13547.2 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.680E-002 4.403 13547.2 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.680E-002 4.403 13547.2 !REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 C3H6+OH<=>C3H5OH+H 2.290E+013 0.070 10580.0 PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ C3H6+OH<=>C2H3OH+CH3 1.290E+006 1.650 1233.0 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ C3H6+OH<=>IC3H5OH+H 2.870E+000 2.920 625.0 PLOG/ 0.0013 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ C3H6+OH<=>SC3H5OH+H 2.870E+000 2.920 625.0 PLOG/ 0.0013 3.47E+06 1.53 4288/ PLOG/ 0.0100 1.08E+07 1.34 4576/ PLOG/ 0.0130 9.76E+06 1.33 4589/ PLOG/ 0.0250 5.14E+06 1.36 4594/ PLOG/ 0.1000 3.13E+05 1.69 4603/ PLOG/ 0.1315 1.39E+05 1.80 4603/ PLOG/ 1.0000 1.03E+02 2.83 4530/ PLOG/ 10.0000 3.40E-02 3.89 4390/ PLOG/ 100.0000 4.46E-06 5.03 4132/ C3H6+OH<=>CH3CHO+CH3 6.930E+005 1.490 -536.0 PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ DUP C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ DUP !REF:Bill Sept 2013 !REF:For sc3h5oh, assume that the allyl hydrogen is abstracted and then c2h3cho+h are formed. !REF: Use rate primary allylic !REF: Used rate of c3h6+r<=>c2h5-a+rh. !REF: SAUDI ARAMCO MECH 1.3 (NO REFERENCE) SC3H5OH+O2=>C2H3CHO+H+HO2 3.000E+013 0.000 39100.0 !REF: TSANG 1991 SC3H5OH+OH=>C2H3CHO+H+H2O 3.100E+006 2.000 -298.0 SC3H5OH+H=>C2H3CHO+H+H2 1.730E+005 2.500 2492.0 SC3H5OH+O=>C2H3CHO+H+OH 1.750E+012 0.700 5884.0 SC3H5OH+HO2=>C2H3CHO+H+H2O2 9.600E+003 2.600 13900.0 SC3H5OH+CH3=>C2H3CHO+H+CH4 2.210E+000 3.500 5675.0 !REF: USE HO2 ABSTRACTION RATE CONSTANT SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H 9.600E+003 2.600 13900.0 !REF: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, !REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONARY ALKYL AND PRIMARY ALLYLIC WITH F<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 !REF: EST. F IS LARGER THAN OH WHICH IS 0.1. REDUCED A FACTOR BY 2.6 FOR TYING UP ROTOR (USED SCOTT AND WALKERS, C&F2002 A-FACTORS TO GET 2.6) SC3H5OH+CH3O=>C2H3CHO+H+CH3OH 8.300E+010 0.000 2600.0 !REF: FROM PROPANOL, MAN ET AL. CNF2013: !REF: !DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25–29. SC3H5OH+HO2<=>C2H5CHO+HO2 1.490E+005 1.670 6810.0 !REF: !DASILVA, ANGEW. CHEM. 122 (2010) 7685–7687 SC3H5OH+HOCHO<=>C2H5CHO+HOCHO 2.810E-002 3.286 -4509.0 !REF:Sarathy et al. CnF2012 SC3H5OH<=>C2H5CHO 8.590E+011 0.318 55900.0 !REF:WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !REF: HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ !REF: ANOLOGY WITH C3H5-A+HO2 C3H5-A+CH3O2<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ C3H5-A+CH3O2<=>AC4H7OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ AC4H7OOH<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !REF:KLIPPENSTEIN & HARDING 2007 C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). !C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+011 0.000 0.0 !C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 !C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+012 0.000 0.0 !REF:!WANG, J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ !REF: Analogy C2H3+O2 Klippenstein C3H5-S+O2<=>CH3CHO+HCO 3.100E+031 -5.944 5748.4 C3H5-S+O2<=>CH3CHCHO+O 5.380E+018 -2.140 5142.9 C3H5-S+O2<=>C2H3CHO+OH 2.700E+019 -2.140 5142.9 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O2<=>CH3COCH2+O 9.860E+025 -3.751 11255.4 C3H5-T+O2<=>CH3CO+CH2O 2.550E+020 -2.608 1565.7 C3H5-T+O2<=>C3H4-A+HO2 3.590E+010 -0.270 -413.6 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). !C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 !REF:PITZ ESTIMATE C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 !REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). !C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 !C3H4-P+C3H5-A<=>C3H3+C3H6 3.000E+012 0.000 7700.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 !REF: C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>C2H4+CO+OH 1.000E+011 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.580E-002 4.170 9632.8 C3H4-A+CH3O2<=>C3H3+CH3O2H 7.161E-002 4.170 9632.8 C3H4-P+HO2<=>C3H3+H2O2 9.550E-002 4.170 9632.8 C3H4-P+CH3O2<=>C3H3+CH3O2H 9.550E-002 4.170 9632.8 !REF: ESTIMATE ATkinson 1984 C3 NUIG S.M.B C3H4-A+OH<=>CH2CCH2OH 1.110E+012 0.000 -304.0 C3H4-A+OH<=>SC3H4OH 2.220E+012 0.000 -304.0 !REF: ANALOGY with Curran 2006 alkyl decomp CH2CCH2OH<=>CH2O+C2H3 9.240E+010 0.870 30460.0 CH2CCH2OH<=>C2H3CHO+H 1.110E+011 0.480 36770.0 CH2CCH2OH<=>HCO+C2H4 9.240E+010 0.870 30460.0 !SC3H4OH<=>CH2CO+CH3 9.240E+010 0.870 30460.0 !C3H4-A+H<=>C3H3+H2 6.625E+003 3.095 5522.0 !REF: analogies with c3h6 a and s C3H4-P+OH<=>C3H3+H2O 4.940E+006 2.027 1059.6 C3H4-A+OH<=>C3H3+H2O 1.482E+005 2.492 1807.2 !C3H4-P+H<=>C3H3+H2 3.572E+004 2.825 4821.0 !REF: ESTIMATES C3 NUIG S.M.B from Atkinson 1982 and 1984 C3H4-P+OH<=>PC3H4OH-2 3.930E+011 0.000 0.0 C3H4-P+OH<=>SC3H4OH 2.360E+012 0.000 0.0 !REF: Matheu et al. IJCK, 2003, 35, 95--119 PC3H4OH-2<=>CH3CHCHO 3.560E+010 0.880 23238.0 !REF: Pelucchi ECM 2013 !CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !CH3CHCHO<=>CH3CHCO+H 8.328E+012 -0.020 32410.0 C3H3+H<=>C3H2+H2 2.140E+005 2.520 7453.0 C3H3+H<=>C3H2(S)+H2 3.311E+013 0.195 17579.0 PLOG/ 0.0395 2.951E+009 1.280 13474.0/ PLOG/ 1.0000 1.097E+010 1.130 13929.0/ PLOG/ 10.0000 3.311E+013 0.195 17579.0/ C3H3+H<=>H2CCC(S)+H2 1.000E+018 -1.230 15111.0 PLOG/ 0.0395 2.692E+009 1.050 5371.0/ PLOG/ 1.0000 2.884E+013 -0.030 9448.0/ PLOG/ 10.0000 1.000E+018 -1.230 15111.0/ C3H3+H<=>C3H2C+H2 7.244E+009 0.606 18356.0 PLOG/ 0.0395 1.072E+007 1.370 15557.0/ PLOG/ 1.0000 1.349E+007 1.340 15560.0/ PLOG/ 10.0000 7.244E+009 0.606 18356.0/ C3H4-A<=>C3H4-P 4.786E+048 -10.000 88685.0 PLOG/ 1.0000 7.762E+039 -7.800 78446.0/ PLOG/ 10.0000 4.786E+048 -10.000 88685.0/ CC3H4<=>C3H4-P 1.660E+037 -7.240 48013.0 PLOG/ 0.0395 2.512E+050 -11.820 50914.0/ PLOG/ 1.0000 1.230E+037 -7.510 45551.0/ PLOG/ 10.0000 1.660E+037 -7.240 48013.0/ CC3H4<=>C3H4-A 5.012E+035 -6.870 51298.0 PLOG/ 0.0395 9.772E+043 -9.970 56007.0/ PLOG/ 1.0000 2.512E+026 -4.560 43922.0/ PLOG/ 10.0000 5.012E+035 -6.870 51298.0/ C3H4-P<=>C3H3+H 6.480E+030 -4.655 93925.2 PLOG/ 1.0000 6.480E+030 -4.655 93925.2/ PLOG/ 10.0000 1.210E+025 -2.787 92376.1/ C3H4-A<=>C3H3+H 1.320E+031 -4.749 92079.5 PLOG/ 1.0000 1.320E+031 -4.749 92079.5/ PLOG/ 10.0000 3.650E+025 -2.950 90624.9/ C3H3+H<=>CC3H4 3.236E+018 -2.050 2053.0 PLOG/ 0.0395 8.913E+112 -28.260 83611.0/ PLOG/ 1.0000 1.072E+021 -2.950 2687.0/ PLOG/ 10.0000 3.236E+018 -2.050 2053.0/ C3H2(S)+M<=>C3H2+M 1.000E+013 0.000 0.0 H2CCC(S)+O2<=>CO2+C2H2 1.000E+013 0.000 0.0 C3H2(S)+H<=>H2CCC(S)+H 1.000E+013 0.000 0.0 C3H2C+O2<=>C2H2+CO2 1.000E+013 0.000 0.0 !REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.210E+061 -15.250 20076.0/ PLOG/ 0.0390 1.240E+052 -12.020 17839.0/ PLOG/ 1.0000 4.670E+051 -11.450 21340.0/ PLOG/ 10.0000 3.750E+048 -10.270 22511.0/ PLOG/ 100.0000 4.230E+043 -8.610 22522.0/ DUP C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.800E+038 -8.670 8035.0/ PLOG/ 0.0390 9.330E+036 -8.190 7462.0/ PLOG/ 1.0000 3.320E+030 -5.780 6913.0/ PLOG/ 10.0000 2.290E+026 -4.320 6163.0/ PLOG/ 100.0000 4.380E+021 -2.710 5187.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 0.0010 8.490E+010 0.890 2503.0/ PLOG/ 0.0390 1.480E+013 0.260 4103.0/ PLOG/ 1.0000 2.480E+015 -0.330 6436.0/ PLOG/ 10.0000 2.350E+025 -3.230 13165.0/ PLOG/ 100.0000 1.020E+024 -2.670 15552.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 10.0000 1.790E+007 1.980 4521.0/ PLOG/ 100.0000 4.630E+004 2.620 4466.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 0.0010 1.230E+008 1.530 4737.0/ PLOG/ 0.0390 2.720E+009 1.200 6834.0/ PLOG/ 1.0000 1.260E+020 -1.830 15003.0/ PLOG/ 10.0000 1.680E+016 -0.600 14754.0/ PLOG/ 100.0000 1.370E+017 -0.790 17603.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 1.0000 1.230E+004 2.680 6335.0/ PLOG/ 10.0000 3.310E+008 1.140 8886.0/ PLOG/ 100.0000 1.280E+006 1.710 9774.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 6.440E+102 -27.510 51768.0/ PLOG/ 0.0390 1.550E+053 -13.100 14472.0/ PLOG/ 1.0000 1.900E+053 -12.590 16726.0/ PLOG/ 10.0000 7.950E+051 -11.820 18286.0/ PLOG/ 100.0000 4.210E+052 -11.640 22262.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 1.100E+054 -14.290 10809.0/ PLOG/ 0.0390 9.880E+044 -11.210 8212.0/ PLOG/ 1.0000 2.810E+040 -9.420 7850.0/ PLOG/ 10.0000 2.600E+035 -7.570 7147.0/ PLOG/ 100.0000 9.880E+029 -5.530 6581.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 8.850E+051 -13.040 12325.0/ PLOG/ 0.0390 3.170E+052 -12.690 14226.0/ PLOG/ 1.0000 2.870E+053 -12.510 16853.0/ PLOG/ 10.0000 9.510E+051 -11.740 18331.0/ PLOG/ 100.0000 4.510E+052 -11.580 22207.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 1.970E+046 -11.910 7456.0/ PLOG/ 0.0390 2.590E+045 -11.230 8046.0/ PLOG/ 1.0000 6.930E+039 -9.110 7458.0/ PLOG/ 10.0000 6.800E+034 -7.290 6722.0/ PLOG/ 100.0000 5.650E+029 -5.390 6150.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0390 3.380E+049 -12.750 14072.0/ PLOG/ 1.0000 1.370E+051 -12.550 15428.0/ PLOG/ 10.0000 3.880E+050 -11.900 16915.0/ PLOG/ 100.0000 2.170E+049 -11.100 18746.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0010 1.490E+038 -10.110 7458.0/ PLOG/ 0.0390 2.980E+043 -11.430 8736.0/ PLOG/ 1.0000 5.750E+039 -9.510 8772.0/ PLOG/ 10.0000 4.330E+040 -9.600 9401.0/ PLOG/ 100.0000 3.440E+034 -7.360 8558.0/ DUP C3H4-P+H<=>CH3+C2H2 2.120E+010 1.060 3945.0 PLOG/ 0.0010 2.440E+010 1.040 3980.0/ PLOG/ 0.0390 3.890E+010 0.989 4114.0/ PLOG/ 1.0000 3.460E+012 0.442 5463.0/ PLOG/ 10.0000 1.720E+014 -0.010 7134.0/ PLOG/ 100.0000 1.900E+015 -0.290 8306.0/ CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 0.0010 1.780E+042 -10.400 13647.0/ PLOG/ 0.0390 1.520E+044 -10.730 15256.0/ PLOG/ 1.0000 1.190E+044 -10.190 18728.0/ PLOG/ 10.0000 6.020E+043 -9.740 20561.0/ PLOG/ 100.0000 1.420E+042 -8.910 22235.0/ DUP CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 1.0000 8.490E+035 -8.430 12356.0/ PLOG/ 10.0000 3.040E+032 -7.010 12357.0/ PLOG/ 100.0000 1.690E+027 -5.070 11690.0/ DUP C3H4-A+O2<=>C3H3+HO2 4.000E+013 0.000 41320.0 C3H4-P+O2<=>C3H3+HO2 3.000E+013 0.000 42630.0 !C3H3+C3H3<=>C6H5+H 2.020E+033 -6.050 15940.0 !C3H3+C3H3<=>C6H6 1.640E+066 -15.902 27529.0 !DUP !C3H3+C3H3<=>C6H6 1.200E+035 -7.435 5058.0 !DUP C3H3+OH<=>C3H2+H2O 2.000E+013 0.000 8000.0 C3H3+OH<=>CH2O+C2H2 2.000E+012 0.000 0.0 C3H3+OH<=>C2H3+HCO 1.000E+013 0.000 0.0 C3H3+OH<=>C2H4+CO 1.000E+013 0.000 0.0 C3H3+OH<=>C3H2(S)+H2O 1.000E+012 0.000 0.0 C3H3+OH<=>H2CCC(S)+H2O 1.000E+012 0.000 0.0 !C3H3+O2<=>CH2CO+HCO 1.700E+005 1.700 1500.0 !REF: ANALOGY WITH C3H5-A+HO2 !KINETICS FROM FRANKLIN C GOLDSMITH !J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 !C3H3+HO2<=>C3H3O+OH 1.000E+011 0.000 0.0 !PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ !PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ !PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ !PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ !PLOG/ 100.0000 1.640E+004 2.740 1144.4/ !C3H3+HO2<=>C3H3O2H 1.000E+011 0.000 0.0 !PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ !PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ !PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ !PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ !PLOG/ 100.0000 4.730E+025 -4.130 2923.8/ !C3H3+HO2<=>C2HCHO+H2O 1.000E+011 0.000 0.0 !PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ !PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ !PLOG/ 1.0000 6.050E+005 1.390 595.1/ !PLOG/ 10.0000 3.100E+005 1.590 2677.6/ !PLOG/ 100.0000 5.070E-005 4.590 927.5/ !C3H3O2H<=>C2HCHO+H2O 1.000E+011 0.000 0.0 !PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ !PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ !PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ !PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ !PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ !C2H+CH2O<=>C3H3O 1.000E+011 0.000 0.0 !PLOG/ 0.0010 5.925E-004 2.609 -4297.3/ !PLOG/ 0.0100 5.688E+006 -0.073 -1234.1/ !PLOG/ 0.1000 5.390E+013 -1.803 1452.2/ !PLOG/ 1.0000 8.733E+015 -2.074 2510.1/ !PLOG/ 10.0000 5.305E+019 -2.943 4532.2/ !PLOG/ 100.0000 3.779E+021 -3.163 6802.5/ C2HCHO<=>C2H2+CO 2.510E+014 0.000 68000.0 C2H+HCO<=>C2HCHO 1.000E+013 0.000 0.0 !REF:ESTIMATE CH3CHCO+OH<=>C2H5+CO2 1.730E+012 0.000 -1010.0 CH3CHCO+OH<=>SC2H4OH+CO 2.000E+012 0.000 -1010.0 CH3CHCO+H<=>C2H5+CO 4.400E+012 0.000 1459.0 CH3CHCO+O<=>CH3CHO+CO 3.200E+012 0.000 -437.0 !REF: NC3H7+HO2<=>NC3H7O+OH 7.000E+012 0.000 -1000.0 IC3H7+HO2<=>IC3H7O+OH 7.000E+012 0.000 -1000.0 CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+012 0.000 -1000.0 CH3O2+IC3H7<=>CH3O+IC3H7O 7.000E+012 0.000 -1000.0 !REF: NC3H7+O2<=>NC3H7O2 4.520E+012 0.000 0.0 IC3H7+O2<=>IC3H7O2 7.540E+012 0.000 0.0 !REF:ANALOGY TO CH2O+HO2 NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH2O+HO2 IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF: NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 !REF:ANALOGY TO C2H4+HO2 C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+013 0.000 30430.0 C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+013 0.000 30430.0 !REF:ANALOGY TO CH3OH+HO2 CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+012 0.000 19360.0 CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+012 0.000 19360.0 !REF:HALF OF CH2O+HO2 C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+012 0.000 13600.0 C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH4+HO2 CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+013 0.000 24640.0 CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+013 0.000 24640.0 !REF: NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2+NC3H7O2<=>H+NC3H7O2H 3.010E+013 0.000 26030.0 H2+IC3H7O2<=>H+IC3H7O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+013 0.000 20460.0 NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+013 0.000 20460.0 IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 !REF: IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 NC3H7O2+NC3H7O2=>O2+NC3H7O+NC3H7O 1.400E+016 -1.610 1860.0 IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+012 0.000 -1000.0 IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+012 0.000 -1000.0 NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2H<=>NC3H7O+OH 1.500E+016 0.000 42500.0 !REF:PITZ ESTIMATE IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 !REF: C2H5+CH2O<=>NC3H7O 1.000E+011 0.000 3496.0 C2H5CHO+H<=>NC3H7O 4.000E+012 0.000 6260.0 CH3+CH3CHO<=>IC3H7O 1.000E+011 0.000 9256.0 CH3COCH3+H<=>IC3H7O 2.000E+012 0.000 7270.0 !REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 !REF: NC3H7O2<=>C3H6OOH1-2 6.000E+011 0.000 26850.0 NC3H7O2<=>C3H6OOH1-3 1.125E+011 0.000 24400.0 IC3H7O2<=>C3H6OOH2-1 1.800E+012 0.000 29400.0 !REF:BOZZELLI, J. AND DEAN, A, 1992 IC3H7O2<=>C3H6OOH2-2 1.230E+035 -6.960 48880.0 !REF: C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+010 0.000 15250.0 !REF: C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 C3H6OOH1-3=>OH+CH2O+C2H4 3.035E+015 -0.790 27400.0 !REF:BOZZELLI AND PITZ, 1995 C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+027 -5.140 38320.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 !REF:ESTIMATE C3H6OOH2-2<=>CH3COCH3+OH 9.000E+014 0.000 1500.0 C3H6OOH1-2+O2<=>C3H6OOH1-2O2 5.000E+012 0.000 0.0 C3H6OOH1-3+O2<=>C3H6OOH1-3O2 4.520E+012 0.000 0.0 C3H6OOH2-1+O2<=>C3H6OOH2-1O2 4.520E+012 0.000 0.0 !REF: C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0 C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0 C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0 C3H6OOH2-1O2<=>C3H51-2,3OOH 1.125E+011 0.000 24400.0 C3H6OOH1-2O2<=>C3H51-2,3OOH 9.000E+011 0.000 29400.0 !REF: BOZZELLI AND PITZ, 1993. C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 !REF: C3H6OOH1-3O2<=>C3H52-1,3OOH 6.000E+011 0.000 26850.0 !REF:BOZZELLI AND PITZ, 1993. C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 !REF: C3KET12=>CH3CHO+HCO+OH 9.450E+015 0.000 43000.0 C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 !REF:ESTIMATE !REF: !REF:ACETALDEHYDE ANALOG C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 !REF:PITZ ESTIMATE C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 !REF:!FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:WESTBROOK ESTIMATE C3H6O1-2+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-2+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-2+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-2+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !REF:WESTBROOK AND PITZ ESTIMATE (1983) C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:PITZ ESTIMATE C3H6O1-3+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-3+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-3+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-3+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-3+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !REF: NC3H7O2<=>C3H6+HO2 4.308E+036 -7.500 39510.0 !REF:NEW TROE FIT FROM TIBOR NAGY !REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 C4H10(+M)<=>C2H5+C2H5(+M) 1.355E+037 -6.036 92929.0 LOW/ 4.720E+018 0.000 49578.0/ TROE/ 7.998E-002 1.000E-020 3.243E+004 4.858E+003/ !REF:NEW TROE FIT FROM TIBOR NAGY !REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 C4H10(+M)<=>NC3H7+CH3(+M) 6.600E+052 -10.626 100330.0 LOW/ 5.340E+017 0.000 42959.0/ TROE/ 9.502E-002 1.000E-020 5.348E+003 4.326E+003/ !REF: PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 C4H10+O2<=>PC4H9+HO2 6.000E+013 0.000 52340.0 C4H10+O2<=>SC4H9+HO2 4.000E+013 0.000 49800.0 !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+011 0.000 20500.0 C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+011 0.000 16400.0 C4H10+C2H5<=>PC4H9+C2H6 1.580E+011 0.000 12300.0 C4H10+C2H5<=>SC4H9+C2H6 1.000E+011 0.000 10400.0 !REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 !REF: C4H10+CH3<=>PC4H9+CH4 9.040E-001 3.650 7154.0 C4H10+CH3<=>SC4H9+CH4 3.020E+000 3.460 5481.0 C4H10+H<=>PC4H9+H2 3.490E+005 2.690 6450.0 C4H10+H<=>SC4H9+H2 2.600E+006 2.400 4471.0 C4H10+OH<=>PC4H9+H2O 1.054E+010 0.970 1586.0 C4H10+OH<=>SC4H9+H2O 9.340E+007 1.610 -35.0 !REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 !REF:DRYER ESTIMATE C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 !REF:ANOLOGY TO CH3O C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 !REF:!WESTBROOK AND PITZ ESTIMATE (1983) C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 !REF:ANALOGY TO C2H6+HO2 C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 !REF:ANALOGY WITH RH+RO2 --> R+RO2H C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:SCALED AS PER CARSTENSEN ET AL CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+000 3.970 18280.0 CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+001 3.580 14810.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+001 3.590 17160.0 C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+002 3.370 13720.0 !REF:ANALOGY TO C2H6+HO2 NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:D.M. MATHEU, W.H. GREEN JR., J.M. GRENDA, INT. J. CHEM. KINET. 35 (2003) 95-119. PC4H9<=>SC4H9 3.560E+010 0.880 37300.0 DUP PC4H9<=>SC4H9 3.800E+010 0.670 36600.0 DUP !REF: C2H5+C2H4<=>PC4H9 1.320E+004 2.480 6130.0 C3H6+CH3<=>SC4H9 1.760E+004 2.480 6130.0 C4H8-1+H<=>PC4H9 2.500E+011 0.510 2620.0 C4H8-2+H<=>SC4H9 2.500E+011 0.510 2620.0 C4H8-1+H<=>SC4H9 4.240E+011 0.510 1230.0 !REF:BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2 PC4H9+O2<=>C4H8-1+HO2 8.370E-001 3.590 11960.0 SC4H9+O2<=>C4H8-1+HO2 5.350E-001 3.710 9322.0 SC4H9+O2<=>C4H8-2+HO2 1.070E+000 3.710 9322.0 !REF:WESTBROOK AND PITZ ESTIMATE (1983). C2H3+C2H5<=>C4H8-1 9.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+CH3=C4H8-1 9.33E+14 -0.54 -232.362 ! Kinetics of the reactions of allyl and propargyl radicals with CH3 !C3H5-A+CH3(+M)<=>C4H8-1(+M) 1.000E+014 -0.320 -262.3 !LOW/ 3.910E+060 -12.810 6250.0/ !TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ !H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) H+C4H71-3<=>C4H8-1 5.000E+013 0.000 0.0 !REF:ESTIMATE C4H8-1+O2<=>C4H71-3+HO2 2.000E+013 0.000 37190.0 C4H8-1+O2<=>C4H71-4+HO2 3.000E+013 0.000 52290.0 !REF: C4H8-1+O<=>C4H71-3+OH 1.750E+011 0.700 5884.0 C4H8-2+O<=>C4H71-3+OH 2.190E+011 0.810 7550.0 !REF:TSANG '91 !C4H8-1+H<=>C4H71-3+H2 1.730E+005 2.500 2492.0 !REF:ESTIMATE !C4H8-1+H<=>C4H71-4+H2 6.651E+005 2.540 6756.0 C4H8-1+OH<=>C4H71-1+H2O 9.010E-001 3.941 1637.9 C4H8-1+OH<=>C4H71-2+H2O 1.430E+001 3.534 478.1 C4H8-1+OH<=>C4H71-3+H2O 6.690E+001 3.475 -2802.5 C4H8-1+OH<=>C4H71-4+H2O 4.280E+001 3.374 -767.0 !REF:BASED ON 0.5 * C2H4+OH<=>C2H3+H2O !REF:ESTIMATE !REF:TSANG '91 !REF:TSANG '91 !C4H8-1+CH3<=>C4H71-3+CH4 2.210E+000 3.500 5675.0 !C4H8-1+CH3<=>C4H71-4+CH4 4.520E-001 3.650 7154.0 !REF:TSANG '91 C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+004 0.700 5884.0 C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+003 2.550 16490.0 !REF:TSANG '91 C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+004 0.700 5884.0 C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+003 2.550 16490.0 C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+001 2.900 8609.0 C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+011 0.000 6458.0 !REF:DECHAUX, J.C., OXID. COMM. 2, 95 (1981) C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+011 0.000 8000.0 !C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+010 0.000 12400.0 !REF:ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). !C4H71-3+C4H71-3<=>C4H8-1+C4H6 1.600E+012 0.000 0.0 C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+012 0.000 14900.0 C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+012 0.000 14340.0 !REF:ALLARA AND SHAW, 1980, PARALLEL H+C4H71-3<=>C4H8-2 5.000E+013 0.000 0.0 C4H8-2+O2<=>C4H71-3+HO2 4.000E+013 0.000 39390.0 !REF:TSANG '91 !REF:PLUS DIFFERENCE BETWEEN 1O AND 2O IN ALKANE C4H8-2+H<=>C4H71-3+H2 4.440E+004 2.810 4414.0 C4H8-2+OH<=>C4H71-3+H2O 5.100E+008 1.400 1250.0 C4H8-2+CH3<=>C4H71-3+CH4 7.140E+000 3.570 7642.0 C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+004 2.570 16140.0 C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+004 2.570 16140.0 !REF:ESTIMATE C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 !REF:!TWICE RATE OF C3H6+HO2 C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+012 0.000 14900.0 C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+012 0.000 14900.0 C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+012 0.000 14900.0 !REF:ANALOGY TO C3H6+HO2 C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+012 0.000 14340.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+011 0.000 12310.0 C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+011 0.000 12310.0 !REF:TULLY, PRIVATE COMMUNICATION, 1986. C4H8-1+OH<=>PC4H8OH 4.750E+012 0.000 -782.0 C4H8-2+OH<=>SC4H8OH 4.750E+012 0.000 -782.0 PC4H8OH+O2<=>C4H8OH-1O2 2.000E+012 0.000 0.0 SC4H8OH+O2<=>C4H8OH-2O2 2.000E+012 0.000 0.0 !REF:ANALOGY TO PROPENE C4H8OH-1O2=>C2H5CHO+CH2O+OH 1.000E+016 0.000 25000.0 C4H8OH-2O2=>OH+CH3CHO+CH3CHO 1.000E+016 0.000 25000.0 !C2H2+C2H5<=>C4H71-1 2.000E+011 0.000 7800.0 C3H4-A+CH3<=>C4H71-2 2.000E+011 0.000 7800.0 !C2H4+C2H3<=>C4H71-4 2.000E+011 0.000 7800.0 C3H4-P+CH3<=>C4H72-2 1.000E+011 0.000 7800.0 !REF:!ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !C4H6+H<=>C4H71-3 4.000E+013 0.000 1300.0 !REF:ESTIMATE C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+012 0.000 -131.0 C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+013 0.000 0.0 C4H71-3+O<=>C2H3CHO+CH3 6.030E+013 0.000 0.0 !C4H71-3+HO2<=>C4H7O+OH 9.640E+012 0.000 0.0 C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+012 0.000 0.0 !REF:EDELSON AND ALLARA, 1980 !C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 !REF:BALDWIN, BENNETT, AND WALKER, JCS FARADAY I, 76, 2396 (1980) C4H71-3+O2<=>C4H6+HO2 1.000E+009 0.000 0.0 !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 !REF:EDELSON AND ALLARA, 1980 C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 !REF:ANALOGY TO CH3O2+CH3 C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+012 0.000 -1200.0 IC3H7O2+C4H71-3<=>IC3H7O+C4H7O 3.800E+012 0.000 -1200.0 NC3H7O2+C4H71-3<=>NC3H7O+C4H7O 3.800E+012 0.000 -1200.0 !REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION !C4H7O<=>CH3CHO+C2H3 7.940E+014 0.000 19000.0 !C4H7O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6<=>C4H5-I+H 5.700E+036 -6.270 112353.0 C4H6<=>C4H5-N+H 5.300E+044 -8.620 123608.0 C4H6<=>C4H4+H2 2.500E+015 0.000 94700.0 !C4H6+H<=>C4H5-N+H2 1.330E+006 2.530 12240.0 !C4H6+H<=>C4H5-I+H2 6.650E+005 2.530 9240.0 !C4H6+H<=>C2H4+C2H3 1.460E+030 -4.340 21647.0 !PLOG/ 1.0000 1.460E+030 -4.340 21647.0/ !PLOG/ 10.0000 5.450E+030 -4.510 21877.0/ C4H6+H<=>C3H4-P+CH3 2.000E+012 0.000 7000.0 C4H6+H<=>C3H4-A+CH3 2.000E+012 0.000 7000.0 C4H6+O<=>C4H5-N+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C4H5-I+OH 7.500E+006 1.900 3740.0 !REF:WKM !REF:ADDED TO REDUCE EARLY CO2 PRODUCTION IN C4H6 FLOW REACTOR DUE TO UPDATE !REF:IN HCCO+O2. BASED ON THE ANALYSIS FOUND IN LASKIN ET AL. C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 !REF:REDUCED THE CH3CHCHCO CHANNEL TO KEEP THE TOTAL K THE SAME. !C4H6+O<=>CH3CHCHCO+H 5.000E+007 1.450 -860.0 !C4H6+O<=>CH2CHCHCHO+H 4.500E+008 1.450 -860.0 C4H6+OH<=>C4H5-N+H2O 6.200E+006 2.000 3430.0 C4H6+OH<=>C4H5-I+H2O 3.100E+006 2.000 430.0 C4H6+HO2<=>C4H6O25+OH 1.200E+012 0.000 14000.0 C4H6+HO2<=>C2H3CHOCH2+OH 4.800E+012 0.000 14000.0 !C4H6+CH3<=>C4H5-N+CH4 2.000E+014 0.000 22800.0 !C4H6+CH3<=>C4H5-I+CH4 1.000E+014 0.000 19800.0 !C4H6+C2H3<=>C4H5-N+C2H4 5.000E+013 0.000 22800.0 !C4H6+C2H3<=>C4H5-I+C2H4 2.500E+013 0.000 19800.0 C4H6+C3H3<=>C4H5-N+C3H4-A 1.000E+013 0.000 22500.0 C4H6+C3H3<=>C4H5-I+C3H4-A 5.000E+012 0.000 19500.0 !C4H6+C3H5-A<=>C4H5-N+C3H6 1.000E+013 0.000 22500.0 !C4H6+C3H5-A<=>C4H5-I+C3H6 5.000E+012 0.000 19500.0 !C4H71-4<=>C4H6+H 2.480E+053 -12.300 52000.0 !PLOG/ 1.0000 2.480E+053 -12.300 52000.0/ !PLOG/ 10.0000 1.850E+048 -10.500 51770.0/ C2H3+C2H2<=>C4H4+H 7.200E+013 -0.480 6100.0 PLOG/ 0.0132 7.200E+013 -0.480 6100.0/ PLOG/ 0.0263 5.000E+014 -0.710 6700.0/ PLOG/ 0.1200 4.600E+016 -1.250 8400.0/ PLOG/ 1.0000 2.000E+018 -1.680 10600.0/ PLOG/ 10.0000 4.900E+016 -1.130 11800.0/ C2H3+C2H2<=>C4H5-N 1.100E+031 -7.140 5600.0 PLOG/ 0.0132 1.100E+031 -7.140 5600.0/ PLOG/ 0.0263 1.100E+032 -7.330 6200.0/ PLOG/ 0.1200 2.400E+031 -6.950 5600.0/ PLOG/ 1.0000 9.300E+038 -8.760 12000.0/ PLOG/ 10.0000 8.100E+037 -8.090 13400.0/ C2H3+C2H2<=>C4H5-I 5.000E+034 -8.420 7900.0 PLOG/ 0.0132 5.000E+034 -8.420 7900.0/ PLOG/ 0.0263 2.100E+036 -8.780 9100.0/ PLOG/ 0.1200 1.000E+037 -8.770 9800.0/ PLOG/ 1.0000 1.600E+046 -10.980 18600.0/ PLOG/ 10.0000 5.100E+053 -12.640 28800.0/ C2H3+C2H3<=>C4H6 7.000E+057 -13.820 17629.0 PLOG/ 0.0263 7.000E+057 -13.820 17629.0/ PLOG/ 0.1200 1.500E+052 -11.970 16056.0/ PLOG/ 1.0000 1.500E+042 -8.840 12483.0/ C2H3+C2H3<=>C4H5-I+H 1.500E+030 -4.950 12958.0 PLOG/ 0.0263 1.500E+030 -4.950 12958.0/ PLOG/ 0.1200 7.200E+028 -4.490 14273.0/ PLOG/ 1.0000 1.200E+022 -2.440 13654.0/ C2H3+C2H3<=>C4H5-N+H 1.100E+024 -3.280 12395.0 PLOG/ 0.0263 1.100E+024 -3.280 12395.0/ PLOG/ 0.1200 4.600E+024 -3.380 14650.0/ PLOG/ 1.0000 2.400E+020 -2.040 15361.0/ C4H5-N<=>C4H5-I 2.400E+060 -16.080 47500.0 PLOG/ 0.0132 2.400E+060 -16.080 47500.0/ PLOG/ 0.0263 1.300E+062 -16.380 49600.0/ PLOG/ 0.1200 4.900E+066 -17.260 55400.0/ PLOG/ 1.0000 1.500E+067 -16.890 59100.0/ PLOG/ 10.0000 2.000E+060 -14.460 58600.0/ C4H5-N+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-N+H<=>C4H4+H2 1.500E+013 0.000 0.0 C4H5-N+OH<=>C4H4+H2O 2.000E+012 0.000 0.0 C4H5-N+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-N+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-N+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-N+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-N+O2<=>CH2CHCHCHO+O 3.000E+011 0.290 11.0 C4H5-N+O2<=>HCO+C2H3CHO 9.200E+016 -1.390 1010.0 C4H5-I+H<=>C4H4+H2 3.000E+013 0.000 0.0 C4H5-I+H<=>C3H3+CH3 2.000E+013 0.000 2000.0 C4H5-I+OH<=>C4H4+H2O 4.000E+012 0.000 0.0 C4H5-I+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-I+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-I+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-I+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-I+O2<=>CH2CO+CH2CHO 2.160E+010 0.000 2500.0 C4H5-2<=>C4H5-I 1.500E+067 -16.890 59100.0 C4H5-2+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-2+HO2=>OH+C2H2+CH3CO 8.000E+011 0.000 0.0 !C4H5-2+O2<=>CH3CO+CH2CO 2.160E+010 0.000 2500.0 C4H612<=>C4H5-I+H 4.200E+015 0.000 92600.0 C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 C4H612+H<=>C4H5-I+H2 1.700E+005 2.500 2490.0 C4H612+H<=>C3H4-A+CH3 2.000E+013 0.000 2000.0 C4H612+H<=>C3H4-P+CH3 2.000E+013 0.000 2000.0 C4H612+CH3<=>C4H5-I+CH4 7.000E+013 0.000 18500.0 C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 C4H612+O<=>C4H5-I+OH 1.800E+011 0.700 5880.0 C4H612+OH<=>C4H5-I+H2O 3.100E+006 2.000 -298.0 C4H612<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H612 3.000E+013 0.000 67000.0 C4H6-2+H<=>C4H612+H 2.000E+013 0.000 4000.0 C4H6-2+H<=>C4H5-2+H2 3.400E+005 2.500 2490.0 C4H6-2+H<=>CH3+C3H4-P 2.600E+005 2.500 1000.0 C4H6-2<=>H+C4H5-2 5.000E+015 0.000 87300.0 C4H6-2+CH3<=>C4H5-2+CH4 1.400E+014 0.000 18500.0 C2H3CHOCH2<=>C4H6O23 2.000E+014 0.000 50600.0 C4H6O23<=>CH3CHCHCHO 1.950E+013 0.000 49400.0 C4H6O23<=>C2H4+CH2CO 5.750E+015 0.000 69300.0 C4H6O23<=>C2H2+C2H4O1-2 1.000E+016 0.000 75800.0 C4H6O25<=>C4H4O+H2 5.300E+012 0.000 48500.0 C4H4O<=>CO+C3H4-P 1.780E+015 0.000 77500.0 C4H4O<=>C2H2+CH2CO 5.010E+014 0.000 77500.0 CH3CHCHCHO<=>C3H6+CO 3.900E+014 0.000 69000.0 CH3CHCHCHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3CHCHCO+H2 1.000E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 CH3CHCHCHO+CH3<=>CH3CHCHCO+CH4 1.100E+000 3.500 5675.0 CH3CHCHCHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 CH3CHCHCHO+C2H3<=>CH3CHCHCO+C2H4 1.110E+000 3.500 4682.0 CH3CHCHCO<=>C3H5-S+CO 1.000E+014 0.000 30000.0 CH3CHCHCO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 CH2CHCHCHO<=>C3H5-A+CO 1.000E+014 0.000 25000.0 CH2CHCHCHO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 C4H4+H<=>C4H5-N 1.200E+051 -12.570 12300.0 PLOG/ 0.0132 1.200E+051 -12.570 12300.0/ PLOG/ 0.0263 4.200E+050 -12.340 12500.0/ PLOG/ 0.1200 1.100E+050 -11.940 13400.0/ PLOG/ 1.0000 1.300E+051 -11.920 16500.0/ PLOG/ 10.0000 6.200E+045 -10.080 15800.0/ C4H4+H<=>C4H5-I 6.100E+053 -13.190 14200.0 PLOG/ 0.0132 6.100E+053 -13.190 14200.0/ PLOG/ 0.0263 9.600E+052 -12.850 14300.0/ PLOG/ 0.1200 2.100E+052 -12.440 15500.0/ PLOG/ 1.0000 4.900E+051 -11.920 17700.0/ PLOG/ 10.0000 1.500E+048 -10.580 18800.0/ C4H4+H<=>C4H3-N+H2 6.650E+005 2.530 12240.0 C4H4+H<=>C4H3-I+H2 3.330E+005 2.530 9240.0 C4H4+OH<=>C4H3-N+H2O 3.100E+007 2.000 3430.0 C4H4+OH<=>C4H3-I+H2O 1.550E+007 2.000 430.0 C4H4+O<=>C3H3+HCO 6.000E+008 1.450 -860.0 C3H3+HCCO<=>C4H4+CO 2.500E+013 0.000 0.0 C3H3+CH<=>C4H3-I+H 5.000E+013 0.000 0.0 C3H3+CH2<=>C4H4+H 5.000E+013 0.000 0.0 C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H2+C2H(+M)<=>C4H3-N(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-N<=>C4H3-I 4.100E+043 -9.490 53000.0 C4H3-N+H<=>C4H3-I+H 2.500E+020 -1.670 10800.0 C4H3-N+H<=>C2H2+H2CC 6.300E+025 -3.340 10014.0 C4H3-N+H<=>C4H4 2.000E+047 -10.260 13070.0 C4H3-N+H<=>C4H2+H2 3.000E+013 0.000 0.0 C4H3-N+OH<=>C4H2+H2O 2.000E+012 0.000 0.0 C2H2+C2H(+M)<=>C4H3-I(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-I+H<=>C2H2+H2CC 2.800E+023 -2.550 10780.0 C4H3-I+H<=>C4H4 3.400E+043 -9.010 12120.0 C4H3-I+H<=>C4H2+H2 6.000E+013 0.000 0.0 C4H3-I+OH<=>C4H2+H2O 4.000E+012 0.000 0.0 C4H3-I+O2<=>HCCO+CH2CO 7.860E+016 -1.800 0.0 !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C2H2+C2H<=>C4H2+H 9.600E+013 0.000 0.0 C4H2+H<=>C4H3-N 1.100E+042 -8.720 15300.0 C4H2+H<=>C4H3-I 1.100E+030 -4.920 10800.0 C4H2+OH<=>H2C4O+H 6.600E+012 0.000 -410.0 H2C4O+H<=>C2H2+HCCO 5.000E+013 0.000 3000.0 H2C4O+OH<=>CH2CO+HCCO 1.000E+007 2.000 2000.0 H2CC+C2H2(+M)<=>C4H4(+M) 3.500E+005 2.055 -2400.0 LOW/ 1.400E+060 -12.599 7417.0/ TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 3.00/ C2H4/ 3.00/ H2CC+C2H4<=>C4H6 1.000E+012 0.000 0.0 !REF:WESTBROOK ESTIMATE C4H8O1-2+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-2+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-2+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-4+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-4+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-4+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O2-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O2-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O2-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !REF:ESTIMATE PC4H9+O2<=>PC4H9O2 4.520E+012 0.000 0.0 SC4H9+O2<=>SC4H9O2 7.540E+012 0.000 0.0 !REF:ANALOGY TO CH2O+HO2 SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:ESTIMATE SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9O2=>O2+SC4H9O+SC4H9O 1.400E+016 -1.610 1860.0 SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+PC4H9O2<=>H+PC4H9O2H 3.010E+013 0.000 26030.0 H2+SC4H9O2<=>H+SC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE C2H6+PC4H9O2<=>C2H5+PC4H9O2H 1.700E+013 0.000 20460.0 C2H6+SC4H9O2<=>C2H5+SC4H9O2H 1.700E+013 0.000 20460.0 PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 !REF:ESTIMATE SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+012 0.000 -1000.0 SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+012 0.000 -1000.0 SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !REF:ANALOGY TO CH2O+HO2 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:ANALOGY TO C3H6+HO2 C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 5.350E-002 4.207 13288.1 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 5.350E-002 4.207 13288.1 !REF:ANALOGY TO C2H4+HO2 C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+013 0.000 30430.0 C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+013 0.000 30430.0 !REF:ANALOGY TO CH3OH+HO2 CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+012 0.000 19360.0 CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+012 0.000 19360.0 !REF:HALF OF CH2O+HO2 C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+012 0.000 13600.0 C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH4+HO2 CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+013 0.000 24640.0 CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+013 0.000 24640.0 !REF:ESTIMATE C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+012 0.000 -1000.0 !REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+012 0.000 10000.0 H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+012 0.000 10000.0 !REF: PC4H9O2+PC4H9O2=>O2+PC4H9O+PC4H9O 1.400E+016 -1.610 1860.0 PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !REF:ESTIMATE PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+012 0.000 -1000.0 PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+012 0.000 -1000.0 PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9+HO2<=>PC4H9O+OH 7.000E+012 0.000 -1000.0 SC4H9+HO2<=>SC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+012 0.000 -1000.0 CH3O2+SC4H9<=>CH3O+SC4H9O 7.000E+012 0.000 -1000.0 !REF: PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 !REF:PITZ ESTIMATE SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 !REF: NC3H7+CH2O<=>PC4H9O 5.000E+010 0.000 3457.0 CH3+C2H5CHO<=>SC4H9O 5.000E+010 0.000 9043.0 C2H5+CH3CHO<=>SC4H9O 3.330E+010 0.000 6397.0 !REF: PC4H9O2<=>C4H8OOH1-2 2.000E+011 0.000 31850.0 PC4H9O2<=>C4H8OOH1-3 2.500E+010 0.000 20850.0 PC4H9O2<=>C4H8OOH1-4 4.688E+009 0.000 22350.0 SC4H9O2<=>C4H8OOH2-1 3.000E+011 0.000 34500.0 SC4H9O2<=>C4H8OOH2-3 2.000E+011 0.000 31850.0 SC4H9O2<=>C4H8OOH2-4 3.750E+010 0.000 24400.0 PC4H9O2<=>C4H8-1+HO2 4.308E+036 -7.500 39510.0 SC4H9O2<=>C4H8-1+HO2 5.980E+042 -9.430 41530.0 SC4H9O2<=>C4H8-2+HO2 4.308E+036 -7.500 39510.0 !REF: C4H8-1+HO2<=>C4H8OOH1-2 1.000E+011 0.000 11000.0 C4H8-1+HO2<=>C4H8OOH2-1 1.000E+011 0.000 11750.0 C4H8-2+HO2<=>C4H8OOH2-3 1.000E+011 0.000 11750.0 !REF:GREEN 2003 C4H8OOH1-2<=>C4H8O1-2+OH 1.380E+012 0.000 15900.0 C4H8OOH1-3<=>C4H8O1-3+OH 2.040E+011 0.000 19500.0 C4H8OOH1-4<=>C4H8O1-4+OH 5.130E+010 0.000 14800.0 C4H8OOH2-1<=>C4H8O1-2+OH 3.980E+012 0.000 17000.0 C4H8OOH2-3<=>C4H8O2-3+OH 1.380E+012 0.000 15900.0 C4H8OOH2-4<=>C4H8O1-3+OH 4.470E+011 0.000 21900.0 !REF:ESTIMATE C4H8OOH1-1<=>NC3H7CHO+OH 9.000E+014 0.000 1500.0 C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+014 0.000 1500.0 !REF:GREEN 2003 C4H8OOH1-3=>OH+CH2O+C3H6 6.635E+013 -0.160 29900.0 C4H8OOH2-4=>OH+CH3CHO+C2H4 1.945E+018 -1.630 26790.0 !REF:ESTIMATE? C4H8OOH1-2+O2<=>C4H8OOH1-2O2 7.540E+012 0.000 0.0 C4H8OOH1-3+O2<=>C4H8OOH1-3O2 7.540E+012 0.000 0.0 C4H8OOH1-4+O2<=>C4H8OOH1-4O2 4.520E+012 0.000 0.0 C4H8OOH2-1+O2<=>C4H8OOH2-1O2 4.520E+012 0.000 0.0 C4H8OOH2-3+O2<=>C4H8OOH2-3O2 7.540E+012 0.000 0.0 C4H8OOH2-4+O2<=>C4H8OOH2-4O2 4.520E+012 0.000 0.0 !REF: C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+011 0.000 31500.0 C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+010 0.000 21400.0 C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+009 0.000 19350.0 C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+011 0.000 28850.0 C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+011 0.000 28850.0 C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+010 0.000 17850.0 !REF: NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 NC4KET14=>CH2CH2CHO+CH2O+OH 1.500E+016 0.000 42000.0 NC4KET21=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 NC4KET23=>CH3CHO+CH3CO+OH 1.050E+016 0.000 41600.0 NC4KET24=>CH2O+CH3COCH2+OH 1.500E+016 0.000 42000.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 !REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 !REF: CURRAN AND GAFFURI, 1995 CH3CHCOCH3+O2<=>CH3CHOOCOCH3 1.000E+011 0.000 0.0 CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+012 0.000 29700.0 C2H3COCH3+HO2<=>CH2CHOOHCOCH3 7.000E+010 0.000 7800.0 !REF: CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 !REF: WKM 19/ 04/ 2010 C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 !REF:ANALOGY WITH IC3H6CHO+X --> PRODUCTS C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 !REF:ANALOGY WITH IC3H6CHO+X --> PRODUCTS CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 !REF:ANALOGY WITH ACETALDEHYDE NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !REF:HALF OF CH2O+HO2 NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !REF:ANALOGY WITH ACETALDEHYDE NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !REF:PITZ ESTIMATE NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !REF:CURRAN ESTIMATE NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+009 0.970 1586.0 NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+002 3.120 -1176.0 NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+004 2.550 16490.0 NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+012 0.050 17880.0 !REF:CURRAN ESTIMATE NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+004 2.550 16490.0 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+012 0.050 17880.0 NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 !REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. C3H6CHO-1<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 !REF:CURRAN ESTIMATE C2H5CHCO+H<=>C3H6CHO-3 5.000E+012 0.000 1200.0 C2H3CHO+CH3<=>C3H6CHO-3 1.230E+011 0.000 7800.0 SC3H5CHO+H<=>C3H6CHO-2 5.000E+012 0.000 2900.0 C3H6+HCO<=>C3H6CHO-2 1.000E+011 0.000 6000.0 C2H5CHCO+OH<=>NC3H7+CO2 3.730E+012 0.000 -1010.0 C2H5CHCO+H<=>NC3H7+CO 4.400E+012 0.000 1459.0 C2H5CHCO+O<=>C3H6+CO2 3.200E+012 0.000 -437.0 !REF:ANALOGY WITH ACETALDEHYDE SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:PITZ ESTIMATE C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 !REF:ANALOGY WITH IC3H5CHO+X --> IC3H5CO+HX SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+012 0.000 11920.0 SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+012 0.000 8700.0 SC3H5CHO+O<=>SC3H5CO+OH 7.180E+012 0.000 1389.0 SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+013 0.000 37600.0 SC3H5CHO+H<=>SC3H5CO+H2 2.600E+012 0.000 2600.0 !REF:CURRAN ESTIMATE C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 !REF:NEW FIT FROM TIBOR NAGY BASED ON: !REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 IC4H10(+M)<=>CH3+IC3H7(+M) 2.520E+031 -4.102 91495.0 LOW/ 2.410E+019 0.000 52576.0/ TROE/ 3.662E-001 8.153E+002 6.079E+001 1.000E+020/ !REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 !REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) IC4H10+H<=>TC4H9+H2 6.020E+005 2.400 2583.0 IC4H10+H<=>IC4H9+H2 1.810E+006 2.540 6756.0 IC4H10+CH3<=>TC4H9+CH4 9.040E-001 3.460 4598.0 IC4H10+CH3<=>IC4H9+CH4 1.360E+000 3.650 7154.0 !REF:JOE MICHAELS SYMP. PAPER 2008. IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 !REF:ALLARA AND SHAW ANALOG IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 !REF:FROM ISOBUTYL RATE IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 !REF: X0.666 IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 !REF:FIT TO TSANG 90 AND COHEN DATA !REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 !REF:ANALOGY TO C3H8+CH3O IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 !REF:TAMURA ESTIMATE IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 !REF: IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 !REF:BASED ON (SCALED AS PER CARSTENSEN !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 !REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 !REF:ANALOGY TO C2H6+HO2 IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+013 0.000 20460.0 IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+013 0.000 20460.0 !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 !REF:WESTBROOK ESTIMATE IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 !REF:WESTBROOK ESTIMATE IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 !REF:BASED ON (SCALED AS PER CARSTENSEN !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+012 0.000 16000.0 IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+012 0.000 16000.0 IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+012 0.000 16000.0 !REF:WESTBROOK AND PITZ ESTIMATE (1983) IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 !REF:ESTIMATE IC4H9+HO2<=>IC4H9O+OH 7.000E+012 0.000 -1000.0 TC4H9+HO2<=>TC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+IC4H9<=>CH3O+IC4H9O 7.000E+012 0.000 -1000.0 CH3O2+TC4H9<=>CH3O+TC4H9O 7.000E+012 0.000 -1000.0 !REF: IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 !REF:CURRAN INT J CHEM KINET 38:250–275, 2006 IC4H8+H<=>IC4H9 6.250E+011 0.510 2620.0 C3H6+CH3<=>IC4H9 1.890E+003 2.670 6850.0 H+IC4H8<=>TC4H9 1.060E+012 0.510 1230.0 !REF: TC4H9+O2<=>IC4H8+HO2 8.370E-001 3.590 11960.0 IC4H9+O2<=>IC4H8+HO2 1.070E+000 3.710 9322.0 NC3H7O2+IC4H9<=>NC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+TC4H9<=>NC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+IC4H7<=>NC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H9<=>SC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+TC4H9<=>SC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H9<=>PC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+TC4H9<=>PC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H7<=>PC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H7<=>SC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 !REF: IC4H9+O2<=>IC4H9O2 2.260E+012 0.000 0.0 TC4H9+O2<=>TC4H9O2 1.410E+013 0.000 0.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, SEATTLE, AUGUST, 1988. IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:WESTBROOK ESTIMATE IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:ESTIMATE IC3H7O2+IC4H9<=>IC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+TC4H9<=>IC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+IC4H7<=>IC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 !REF:ANALOGY TO C3H6+HO2. IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !REF:WESTBROOK ESTIMATE IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 CC4H8O+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 CC4H8O+H=>CH2O+C3H5-A+H2 3.510E+007 2.000 5000.0 CC4H8O+O=>CH2O+C3H5-A+OH 1.124E+014 0.000 5200.0 CC4H8O+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 CC4H8O+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !REF:PITZ ESTIMATE C2H4+TC4H9O2<=>C2H3+TC4H9O2H 8.590E+000 3.754 27132.0 !REF:WESTBROOK ESTIMATE TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+TC4H9O2<=>H+TC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+013 0.000 20460.0 TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !REF:HALF OF CH2O+HO2 IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 !REF:ESTIMATE? IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:WESTBROOK ESTIMATE IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+012 0.000 10000.0 TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+012 0.000 10000.0 IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+011 0.000 9000.0 TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+011 0.000 9000.0 !REF: IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+HO2=>IC4H9O+OH+O2 1.400E+016 -1.610 1860.0 TC4H9O2+HO2=>TC4H9O+OH+O2 1.400E+016 -1.610 1860.0 !REF:ESTIMATE IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+012 0.000 -1000.0 IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+012 0.000 -1000.0 IC4H9O2+C4H71-3<=>IC4H9O+C4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+012 0.000 -1000.0 TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+012 0.000 -1000.0 TC4H9O2+C4H71-3<=>TC4H9O+C4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 !REF:WESTBROOK ESTIMATE IC4H9O2+C2H4<=>IC4H9O2H+C2H3 2.000E+011 0.000 6000.0 IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+IC4H9O2<=>H+IC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+013 0.000 20460.0 IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !REF: IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 !REF:ANALOGY CH3O+X --> CH2O+HX TSANG/ HAMPSON 86 IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+012 0.000 0.0 IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+013 0.000 0.0 IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+013 0.000 0.0 IC4H9O+O<=>IC3H7CHO+OH 6.000E+012 0.000 0.0 IC4H9O+H<=>IC3H7CHO+H2 1.990E+013 0.000 0.0 !REF:CURRAN INC. INT J CHEM KINET 38: 250–275, 2006 IC3H7CHO+H<=>IC4H9O 1.000E+012 0.000 5860.0 CH2O+IC3H7<=>IC4H9O 5.000E+010 0.000 2330.0 CH3COCH3+CH3<=>TC4H9O 1.500E+011 0.000 11900.0 !REF:!ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 !REF:PITZ ESTIMATE TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 !REF:FLOWERS, M.C.; PARKER, R.M. INTL. J. CHEM. KINET. 443-452, 1971. !REF: X 2.0 IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 !REF: IC4H8O+OH<=>IC3H6CHO+H2O 1.250E+012 0.000 0.0 IC4H8O+H<=>IC3H6CHO+H2 1.250E+012 0.000 0.0 IC4H8O+HO2<=>IC3H6CHO+H2O2 2.500E+012 0.000 15000.0 IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 2.500E+012 0.000 19000.0 IC4H8O+CH3<=>IC3H6CHO+CH4 5.000E+010 0.000 10000.0 IC4H8O+O<=>IC3H6CHO+OH 1.250E+012 0.000 0.0 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 !REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 !REF: IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 !REF:BALDWIN, R.R.; WALKER, R.W. !REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 !REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 !REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 !REF:!BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 !REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 !REF: CURRAN ESTIMATE IC3H7CHO+H<=>IC3H7CO+H2 2.600E+012 0.000 2600.0 IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+006 2.000 -298.0 IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+004 2.550 15500.0 IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+004 2.550 16490.0 !REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 !REF:CURRAN ESTIMATE C3H6+HCO<=>IC3H6CHO 1.000E+011 0.000 7800.0 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 !REF: IC4H8+OH<=>IC4H8OH 9.930E+011 0.000 -960.0 IC4H8OH+O2<=>IO2C4H8OH 1.200E+011 0.000 -1100.0 IO2C4H8OH=>CH3COCH3+CH2O+OH 1.250E+010 0.000 18900.0 IC4H9O2<=>IC4H8O2H-I 7.500E+010 0.000 24400.0 TC4H9O2<=>TC4H8O2H-I 9.000E+011 0.000 34500.0 IC4H9O2<=>IC4H8O2H-T 1.000E+011 0.000 29200.0 IC4H9O2<=>IC4H8+HO2 2.265E+035 -7.220 39490.0 TC4H9O2<=>IC4H8+HO2 7.612E+042 -9.410 41490.0 !REF: IC4H8O2H-I+O2<=>IC4H8OOH-IO2 2.260E+012 0.000 0.0 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 2.260E+012 0.000 0.0 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 1.410E+013 0.000 0.0 !REF: IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+010 0.000 24400.0 !REF:CURRAN ESTIMATE IC4H7OOH+HO2<=>TIC4H7Q2-I 1.000E+011 0.000 10600.0 !REF: IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 !REF:CURRAN ESTIMATE AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 IC4KETIT=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 !REF: IC4H8+HO2<=>TC4H8O2H-I 3.970E+011 0.000 12620.0 IC4H8+HO2<=>IC4H8O2H-T 3.970E+011 0.000 12620.0 !REF:GREEN 2003 IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 IC4H8O2H-T<=>IC4H8O+OH 3.090E+012 0.000 13400.0 TC4H8O2H-I<=>IC4H8O+OH 3.980E+012 0.000 17000.0 !REF: IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 IC4H8<=>C3H5-T+CH3 1.920E+066 -14.220 128100.0 IC4H8<=>IC4H7+H 3.070E+055 -11.490 114300.0 IC4H8+H<=>C3H6+CH3 5.680E+033 -5.720 20000.0 !REF:ANALOGY WITH TSANG '92: C3H6+R<=>PRODUCTS IC4H8+H<=>IC4H7+H2 3.400E+005 2.500 2492.0 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 !REF: IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 !REF: IC4H8+CH3<=>IC4H7+CH4 4.420E+000 3.500 5675.0 IC4H8+HO2<=>IC4H7+H2O2 1.928E+004 2.600 13910.0 !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 !REF: IC4H8+O2<=>IC4H7+HO2 6.000E+012 0.000 39900.0 !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+OH<=>IC4H7+H2O 5.200E+006 2.000 -298.0 IC4H8+O<=>IC3H7+HCO 1.580E+007 1.760 -1216.0 !REF: IC4H8+CH3O2<=>IC4H7+CH3O2H 1.928E+004 2.600 13910.0 !REF:BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., JCS FARADAY 2, 82, 1445 (1986) IC4H8+HO2<=>IC4H8O+OH 1.290E+012 0.000 13340.0 !REF:ANOLOGY WITH BOZZELLI C3H5-A+O2 @ 10 ATM IC4H7+O2<=>IC3H5CHO+OH 2.470E+013 -0.450 23020.0 IC4H7+O2<=>CH3COCH2+CH2O 7.140E+015 -1.210 21050.0 IC4H7+O2=>C3H4-A+CH2O+OH 7.290E+029 -5.710 21450.0 !REF: IC4H7+O<=>IC3H5CHO+H 6.030E+013 0.000 0.0 IC4H7<=>C3H4-A+CH3 1.230E+047 -9.740 74260.0 CH3O2+IC4H7<=>CH3O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H7+HO2<=>IC4H7O+OH 7.000E+012 0.000 -1000.0 C3H5-T+CH2O<=>IC4H7O 1.000E+011 0.000 12600.0 !REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 IC4H7O<=>IC3H5CHO+H 5.000E+013 0.000 29100.0 !REF:ANALOGY C3H5-A+X --> PRODUCTS IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 !REF: IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 !REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 !REF:CURRAN ESTIMATE IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 IC4H6OH+H2O2<=>IC4H7OH+HO2 7.830E+005 2.050 13580.0 C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 !REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !REF:ANALOGY CH3O+X --> CH2O+HX IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+011 0.000 0.0 IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+013 0.000 0.0 IC4H7O+O<=>IC3H5CHO+OH 6.000E+012 0.000 0.0 IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+013 0.000 0.0 IC4H7O+H<=>IC3H5CHO+H2 1.990E+013 0.000 0.0 !REF:CURRAN ESTIMATE IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:ANALOGOUS TO ISOBUTERALDEHYDE+X IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.000E+012 0.000 11920.0 IC3H5CHO+CH3<=>IC3H5CO+CH4 3.980E+012 0.000 8700.0 IC3H5CHO+O<=>IC3H5CO+OH 7.180E+012 0.000 1389.0 !REF: IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 !REF:ANALOGOUS TO ISOBUTERALDEHYDE+X IC3H5CHO+H<=>IC3H5CO+H2 2.600E+012 0.000 2600.0 IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 !REF:ANALOGY WITH C3H5-A+CH3 --> 1-C4H8 TSANG 91 (PROPENE). TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 !REF:CURRAN AND GAFFURI, 1995. TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 !REF: IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+005 2.380 18990.0 IC4H7O+OH<=>IC4H7OOH 1.000E+011 0.000 0.0 IC4H7O+H<=>IC4H7OH 4.000E+013 0.000 0.0 !REF:ANALOGY WITH IC4H9 --> IC4H8+H IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 !REF:ANALOGY WITH HCO+H2 --> CH2O+H !REF:(TSANG/ HAMPSON 86) X 5 IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 !REF:CURRAN ESTIMATE IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 !REF:ANALOGY TO 1C4H8+OH IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 !REF:CURRAN ESTIMATE TC3H6CHO+OH<=>TC3H6OHCHO 5.000E+013 0.000 0.0 !REF:!TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H6OH2-1+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 !REF:ANALOGY WITH CH3CHOH --> CH3CHO+H. !REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 C2H5CHO+H<=>C3H6OH1-2 8.000E+012 0.000 9500.0 !REF:BASED ON IC4H8+H<=>IC4H9 IC3H5OH+H<=>C3H6OH2-1 6.250E+011 0.510 4020.0 !REF:REVERSE BY ANALOGY HCO+OH --> PRODUCTS C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 !REF: TC3H6CHO+O2<=>TC3H6O2CHO 1.990E+017 -2.100 0.0 TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+011 0.000 29880.0 TC3H6O2CHO<=>TC3H6O2HCO 1.000E+011 0.000 25750.0 !REF:REVERSE ANALOGY IC4H8+CH3 --> NEOC5H11. !REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 !REF: TC3H6O2HCO=>CH3COCH3+CO+OH 4.244E+018 -1.430 4800.0 !REF:!MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 C3H6OH1-2+O2<=>C2H5CHO+HO2 1.500E+012 0.000 5000.0 !REF:CURRAN ESTIMATE IC3H6CO+OH<=>C3H6OH2-1+CO 2.000E+012 0.000 -1010.0 !REF:!LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 !REF:CURRAN ESTIMATE TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 !REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 !REF:CURRAN ESTIMATE TC4H8CHO+O2<=>O2C4H8CHO 2.000E+012 0.000 0.0 O2C4H8CHO<=>O2HC4H8CO 2.160E+011 0.000 15360.0 IC4H8O2H-T+CO<=>O2HC4H8CO 1.500E+011 0.000 4809.0 !REF:PITZ ESTIMATE IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 !REF: IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 !REF:CURRAN ESTIMATE IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+011 0.000 20500.0 CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010E+009 0.000 2583.0 C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+012 0.000 5960.0 C3H5OH+H<=>CH2CCH2OH+H2 3.900E+005 2.500 5821.0 C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+013 0.000 60690.0 C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+011 0.000 8030.0 !REF:CURRAN ESTIMATE CH2CCH2OH+CH3<=>IC4H7OH 3.000E+013 0.000 0.0 CH2CCH2OH+H<=>C3H5OH 1.000E+014 0.000 0.0 CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E+012 0.000 0.0 CH2CCH2OH<=>C2H2+CH2OH 2.163E+040 -8.310 45110.0 C3H5-A+C2H2<=>C*CC*CCJ 1.000E+012 0.000 6883.4 C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 C3H4-A+C3H3<=>C6H6+H 1.400E+012 0.000 9990.4 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 !C4H5-N+C2H2<=>C6H6+H 1.600E+016 -1.330 5400.0 C4H5-N+C2H3<=>C6H6+H2 1.840E-013 7.070 -3611.0 C4H5-2+C2H2<=>C6H6+H 5.000E+014 0.000 25000.0 C4H5-2+C2H4<=>C5H6+CH3 5.000E+014 0.000 25000.0 C6H2+H<=>C6H3 1.100E+030 -4.920 10800.0 C6H3+H<=>C4H2+C2H2 2.800E+023 -2.550 10780.0 C6H3+H<=>L-C6H4 3.400E+043 -9.010 12120.0 C6H3+H<=>C6H2+H2 3.000E+013 0.000 0.0 C6H3+OH<=>C6H2+H2O 4.000E+012 0.000 0.0 L-C6H4+H<=>C6H5 1.700E+078 -19.720 31400.0 L-C6H4+H<=>C-C6H4+H 1.400E+054 -11.700 34500.0 L-C6H4+H<=>C6H3+H2 1.330E+006 2.530 9240.0 L-C6H4+OH<=>C6H3+H2O 3.100E+006 2.000 430.0 C-C6H4+H<=>C6H5 2.400E+060 -13.660 29500.0 C4H3-N+C2H2<=>L-C6H4+H 2.500E+014 -0.560 10600.0 C4H3-N+C2H2<=>C6H5 9.600E+070 -17.770 31300.0 C4H3-N+C2H2<=>C-C6H4+H 6.900E+046 -10.010 30100.0 !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+C2H<=>C6H2+H 9.600E+013 0.000 0.0 C4H2+C2H<=>C6H3 4.500E+037 -7.680 7100.0 C4H4+C2H<=>L-C6H4+H 1.200E+013 0.000 0.0 !REF:WANG ET AL. C&F, 110: 173. 1994 C6H5+H(+M)<=>C6H6(+M) 1.000E+014 0.000 0.0 LOW/ 6.600E+075 -16.300 7000.0/ TROE/ 1.000E+000 1.000E-001 5.849E+002 6.113E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O2<=>C6H5+HO2 6.300E+013 0.000 60000.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !C6H6+O<=>C6H5O+H 2.200E+013 0.000 4530.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !C6H6+O<=>C6H5+OH 2.000E+013 0.000 14700.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !C6H6+H<=>C6H5+H2 2.500E+014 0.000 16000.0 !REF:ESTIMATED !C6H6+CH3<=>C6H5+CH4 7.320E+012 0.000 18920.0 !REF:ESTIMATED !C6H6+HO2<=>C6H5+H2O2 5.500E+012 0.000 28900.0 !REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 !C6H6+OH<=>C6H5+H2O 1.200E+000 4.100 -301.0 !REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !C6H6+OH<=>C6H5OH+H 1.320E+002 3.250 5590.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5=>H+C4H2+C2H2 4.300E+012 0.620 77294.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+CH2O<=>C6H6+HCO 8.550E+004 2.190 38.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+HCO<=>C6H6+CO 8.550E+004 2.190 38.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5+HO2<=>C6H5O+OH 5.000E+012 0.000 0.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>C6H5O+O 2.600E+013 0.000 6120.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>O-C6H4O2+H 3.000E+013 0.000 8980.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5+O2<=>C6H5OO 1.860E+013 -0.220 -711.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5OO<=>C6H5O+O 1.270E+015 -0.246 38536.0 !REF:WKM ESTIMATED C6H5O+OH<=>C6H5OOH 2.000E+013 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5OO+C6H5OH<=>C6H5OOH+C6H5O 1.330E+011 0.000 14000.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O2<=>C6H5O+HO2 1.000E+013 0.000 38800.0 C6H5OH+O<=>OC6H4OH+H 1.600E+013 0.000 3400.0 C6H5OH+H<=>C6H5O+H2 1.200E+014 0.000 12400.0 C6H5OH+O<=>C6H5O+OH 1.300E+013 0.000 2900.0 C6H5OH+OH<=>C6H5O+H2O 1.400E+008 1.400 -960.0 C6H5OH+HO2<=>C6H5O+H2O2 1.000E+012 0.000 10000.0 C6H5OH+CH3<=>C6H5O+CH4 1.800E+011 0.000 7700.0 C6H5OH+C6H5<=>C6H5O+C6H6 4.900E+012 0.000 4400.0 C6H5OH+C3H5-A<=>C6H5O+C3H6 4.900E+011 0.000 9400.0 C6H5OH+C4H5-I<=>C6H5O+C4H6 4.900E+011 0.000 9400.0 C6H5OH+H<=>C6H4OH+H2 1.700E+014 0.000 16000.0 C6H5OH+O<=>C6H4OH+OH 2.000E+013 0.000 14700.0 C6H5OH+OH<=>C6H4OH+H2O 1.400E+013 0.000 4600.0 C6H5OH+HO2<=>C6H4OH+H2O2 4.000E+011 0.000 28900.0 C6H5OH+CH3<=>C6H4OH+CH4 2.000E+012 0.000 15000.0 C6H4OH+O2<=>OC6H4OH+O 2.100E+013 0.000 6100.0 C6H4OH+H<=>C6H5OH 1.000E+014 0.000 0.0 OC6H4OH<=>C5H4OH+CO 7.400E+011 0.000 43800.0 !REF:WKM REDUCED FROM 2.5E+14 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H5O+H(+M)<=>C6H5OH(+M) 2.000E+014 0.000 0.0 LOW/ 1.000E+094 -21.840 13880.0/ TROE/ 4.300E-002 3.042E+002 6.000E+004 5.896E+003/ !REF:XU AND LIN J PHYS CHEM 110 1672-1677 2006 !REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA C6H5OH<=>C5H6+CO 4.310E+015 -0.610 74115.0 !REF:BAULCH AND COBOS !REF:EVALUATED KINETIC DATA FOR COMBUSTION MODELLING J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) !REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) C6H5O<=>CO+C5H5 2.000E+011 0.000 43900.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+H<=>CO+C5H6 1.000E+013 0.000 0.0 C6H5O+O<=>C5H5+CO2 1.000E+013 0.000 0.0 C6H5O+O<=>OC6H4OH 2.600E+010 0.470 800.0 !REF:WKM !REF:ESTIMATED TO IMPROVE AGREEMENT WITH !REF:TOLUENE FLOW REACTOR DATA. PATHWAY TO FORM !REF:PARABENZOQUINONE REMOVED AS IT CAUSED IT TO BUILD !REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT C6H5O+HO2<=>O-OC6H5OJ+OH 2.000E+012 0.000 0.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 P-C6H4O2+H<=>P-OC6H5OJ 4.000E+012 0.000 9740.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 O-C6H4O2+H<=>O-OC6H5OJ 4.000E+012 0.000 6960.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O<=>P-C6H4O2+H 4.250E+013 0.000 0.0 C6H5O+O<=>O-C6H4O2+H 8.500E+013 0.000 0.0 O-C6H4O2<=>C5H4O+CO 1.000E+012 0.000 40000.0 P-C6H4O2<=>C5H4O+CO 3.700E+011 0.000 59000.0 P-C6H4O2+H<=>C5H5O+CO 2.500E+013 0.000 4700.0 P-C6H4O2+H<=>P-C6H3O2+H2 2.000E+012 0.000 8100.0 P-C6H4O2+O<=>P-C6H3O2+OH 1.400E+013 0.000 14700.0 P-C6H4O2+OH<=>P-C6H3O2+H2O 1.000E+006 2.000 4000.0 P-C6H3O2+H<=>P-C6H4O2 1.000E+014 0.000 0.0 P-C6H3O2+H<=>2C2H2+2CO 1.000E+014 0.000 0.0 P-C6H3O2+O=>C2H2+HCCO+2CO 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 P-C6H4O2+O=>2CO+C2H2+CH2CO 3.000E+013 0.000 5000.0 C5H5+H(+M)<=>C5H6(+M) 2.600E+014 0.000 0.0 LOW/ 4.400E+080 -18.280 12994.0/ TROE/ 6.800E-002 4.007E+002 4.136E+003 5.502E+003/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !REF:TROE FIT ADDED BY WKM (CHEMDIS) C5H6(+M)<=>C3H4-A+C2H2(+M) 3.800E+017 0.000 104000.0 LOW/ 1.000E+098 -22.250 126321.5/ TROE/ 1.441E-001 5.358E+000 3.284E+003 6.710E+009/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !C5H6+O2<=>C5H5+HO2 4.000E+013 0.000 37150.0 C5H6+HO2<=>C5H5+H2O2 1.100E+004 2.600 12900.0 C5H6+OH<=>C5H5+H2O 3.080E+006 2.000 0.0 !REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !C5H6+H<=>C5H5+H2 7.200E+013 0.000 3500.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !C5H6+H<=>C2H2+C3H5-A 1.548E+037 -6.180 32890.0 C5H6+O<=>C5H5+OH 4.800E+004 2.710 1100.0 C5H6+C2H3<=>C5H5+C2H4 1.200E-001 4.000 0.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C6H5O<=>C5H5+C6H5OH 3.160E+011 0.000 8000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !C5H6+CH3<=>C5H5+CH4 1.800E-001 4.000 0.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C6H5<=>C5H5+C6H6 1.000E-001 4.000 0.0 !REF:ON OTHER CONDITIONS. !C5H6+C5H5<=>C6H6+C4H5-N 5.000E+009 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C5H5<=>C3H3+C2H2 1.980E+068 -15.000 124900.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O<=>C4H5-N+CO 3.200E+013 -0.170 440.0 C5H5+O<=>C5H4O+H 5.800E+013 -0.020 20.0 C5H5+OH<=>C5H5OH 6.500E+014 -0.850 -2730.0 DUP C5H5+OH<=>C5H5OH 1.100E+043 -8.760 18730.0 DUP C5H5+OH<=>C5H5OH 1.100E+059 -13.080 33450.0 DUP C5H5+OH<=>C5H4OH+H 3.500E+057 -12.180 48350.0 !REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 C5H5+OH<=>C4H6+CO 4.000E+014 0.000 4500.0 !C5H5+HO2<=>C5H5O+OH 6.300E+029 -4.690 11650.0 !REF:WKM REDUCED BY 50% TO PROVIDE !REF:AGREEMENT WITH C5H6 SHOCK TUBE DATA !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O2<=>C4H4O+HCO 6.000E+018 -2.480 10970.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 C4H4O+H<=>C3H5-A+CO 6.600E+013 -0.020 2740.0 DUP C4H4O+H<=>C3H5-A+CO 5.900E+006 2.000 1300.0 DUP C4H4O+O<=>CH2CHO+HCCO 3.000E+008 1.450 -860.0 C4H4O+OH<=>C3H5-A+CO2 3.000E+012 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C3H3+C2H2<=>C#CC*CCJ 4.110E+072 -18.200 45400.0 C#CC*CCJ<=>C5H5 8.000E+013 0.000 34058.3 C#CC*CCJ+H<=>C5H6 1.000E+014 0.000 0.0 !REF:LINDSTEDT C&F 99:551-561 (1994) C#CC*CCJ+H<=>C5H6-L 1.000E+010 0.000 0.0 C5H6-L+O<=>C#CC*CCJ+OH 1.000E+010 0.000 0.0 C5H6-L+OH<=>C#CC*CCJ+H2O 1.000E+010 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H<=>C5H4OH+H2 3.200E+012 0.000 0.0 C5H5OH+H<=>C5H5O+H2 4.000E+013 0.000 6094.0 C5H5OH+OH<=>C5H4OH+H2O 5.500E+012 0.000 1731.0 C5H5OH+OH<=>C5H5O+H2O 1.000E+013 0.000 1697.0 C5H5OH+O<=>C5H4OH+OH 4.700E+011 0.000 0.0 C5H5OH+O<=>C5H5O+OH 1.000E+013 0.000 4683.0 C5H5OH+HO2<=>C5H4OH+H2O2 3.600E+003 2.550 10531.0 C5H5OH+HO2<=>C5H5O+H2O2 1.000E+013 0.000 15800.0 C5H5O<=>C5H4O+H 2.900E+032 -6.500 21220.0 C5H5O<=>C4H5-N+CO 1.100E+079 -19.620 66250.0 C5H5O<=>CJ*CC*CC*O 2.000E+013 0.000 14338.0 !REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) CJ*CC*CC*O<=>C*CC*CCJ*O 4.300E+011 -1.050 4118.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C4H5-N+CO<=>C*CC*CCJ*O 1.510E+011 0.000 4810.0 !REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJ*CC*CC*O<=>C2H2+CJ*CC*O 3.000E+013 0.000 43710.0 CJ*CC*O<=>C2H3CO 1.400E+009 0.980 32100.0 C2H2+HCO<=>CJ*CC*O 7.770E+006 1.410 7755.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+H<=>C5H5OH 1.000E+014 0.000 0.0 C5H4OH+H<=>C5H4O+H2 2.100E+013 0.000 54000.0 C5H4OH+O2<=>C5H4O+HO2 3.000E+013 0.000 5000.0 !REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 C5H4O=>CO+C2H2+C2H2 5.700E+032 -6.760 68500.0 DUP C5H4O=>CO+C2H2+C2H2 6.200E+041 -7.870 98700.0 DUP !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H4O+H<=>C4H5-N+CO 2.100E+061 -13.270 40810.0 !REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+O<=>C4H4+CO2 1.000E+013 0.000 2000.0 C5H4O+H<=>C5H3O+H2 2.000E+012 0.000 8100.0 C5H4O+O<=>C5H3O+OH 1.400E+013 0.000 1470.0 C5H4O+OH<=>C5H3O+H2O 1.100E+008 1.420 1450.0 C5H3O+H<=>C5H4O 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H3O+O2=>CO2+C2H2+HCCO 9.700E+058 -13.470 38180.0 C5H3O=>C2H2+CO+C2H 2.000E+013 0.000 51000.0 !REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 !C5H7<=>C*CCJC*C 3.200E+015 0.000 39500.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+H<=>C5H6+H2 3.600E+012 0.000 0.0 C5H7+O<=>C5H6+OH 1.000E+013 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H7+OH<=>C5H6+H2O 2.400E+013 0.000 0.0 C5H7+O2<=>OC5H7O 8.900E+024 -3.800 20000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C5H7 2.400E+073 -17.850 31500.0 !C5H6+H<=>C*CCJC*C 1.100E+014 -0.160 3100.0 C5H6+O<=>C5H5O+H 8.900E+012 -0.150 590.0 DUP C5H6+O<=>C5H5O+H 5.600E+012 -0.060 200.0 DUP C5H6+OH<=>C*CCJC*COH 1.100E+013 -0.070 870.0 C5H6+HO2<=>C5H7+O2 1.300E+015 -1.070 9530.0 C5H6+HCO<=>C5H5+CH2O 1.080E+008 1.900 16000.0 C5H6+C2H3<=>C6H6+CH3 2.100E+067 -16.080 42460.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !C5H6+C4H5-I<=>C5H5+C4H6 6.000E+012 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !C*CCJC*C<=>C*CC*CCJ 5.400E+011 -0.700 60.0 !C*CC*CCJ+H<=>C*CC*CC 2.300E+020 -1.600 3020.0 !C*CC*CC+H<=>C4H6+CH3 5.200E+071 -16.380 51000.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !C*CC*CC+H<=>C*CC*CCJ+H2 7.000E+006 2.000 5000.0 !C*CC*CC+OH<=>C*CC*CCJ+H2O 7.000E+006 2.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !C*CCJC*C+O2<=>C2H3CHO+CH2CHO 1.200E+036 -7.250 33600.0 C*CC*CCJ+O2<=>C2H3CHO+CH2CHO 1.200E+036 -7.250 33600.0 C*CC*CCJ+H<=>C4H5-N+CH3 2.900E+026 -2.180 36770.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !C*CCJC*C+O<=>C2H3CHO+C2H3 2.000E+014 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+OH<=>C*CC*CCOH 1.500E+013 0.000 0.0 C*CC*CCJ+O2<=>C*CCJC*O+CH2O 8.200E+010 0.180 9140.0 C*CC*CCOH+H<=>C4H6+CH2OH 2.500E+034 -6.120 16250.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC5H7O+O2<=>OC4H6O+HOCO 6.300E+005 -7.250 33600.0 C*CCJC*COH+O2<=>HOC*CC*O+CH2CHO 1.200E+036 -7.250 33600.0 HOC*CC*O+OH<=>HOC*CCJ*O+H2O 2.690E+010 0.760 -340.0 HOC*CC*O+HO2<=>HOC*CCJ*O+H2O2 1.000E+012 0.000 11920.0 HOC*CC*O+CH3<=>HOC*CCJ*O+CH4 3.980E+012 0.000 8700.0 HOC*CC*O+O<=>HOC*CCJ*O+OH 7.180E+012 0.000 1389.0 HOC*CC*O+O2<=>HOC*CCJ*O+HO2 2.000E+013 0.000 40700.0 HOC*CC*O+H<=>HOC*CCJ*O+H2 2.600E+012 0.000 2600.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C2H2OH+CO<=>HOC*CCJ*O 1.510E+011 0.000 4810.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+H<=>OC4H5O+H2 2.300E+010 1.050 3279.0 OC4H6O+OH<=>OC4H5O+H2O 3.500E+009 1.180 -447.0 OC4H5O+O2<=>O2CCHOOJ+C2H4 1.600E+045 -9.920 20670.0 O2CCHOOJ<=>HOCO+CO2 3.000E+013 0.000 4000.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C*CCJC*O<=>C3H5-A+CO 6.100E+005 0.920 -1120.0 C*CCJC*O+O2<=>C2H3CHO+HOCO 1.200E+036 -7.250 33600.0 !REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 HOCO<=>CO+OH 6.300E+032 -5.960 32470.0 PLOG/ 0.0010 1.550E-008 2.930 8768.0/ PLOG/ 0.0030 1.770E+003 0.340 18076.0/ PLOG/ 0.0296 2.020E+013 -1.870 22755.0/ PLOG/ 0.0987 1.680E+018 -3.050 24323.0/ PLOG/ 0.2961 2.500E+024 -4.630 27067.0/ PLOG/ 0.9869 4.540E+026 -5.120 27572.0/ PLOG/ 2.9607 7.120E+028 -5.600 28535.0/ PLOG/ 9.8690 5.480E+029 -5.700 28899.0/ PLOG/ 29.6070 9.890E+031 -6.190 30518.0/ PLOG/ 98.6900 5.740E+033 -6.530 32068.0/ PLOG/ 296.0700 2.610E+033 -6.290 32231.0/ PLOG/ 986.9000 6.300E+032 -5.960 32470.0/ HOCO<=>CO2+H 1.897E+038 -8.047 34240.0 PLOG/ 0.0010 4.758E+018 -3.817 17676.0/ PLOG/ 0.0030 2.225E+020 -4.149 19037.0/ PLOG/ 0.0099 7.564E+021 -4.434 20325.0/ PLOG/ 0.0296 9.107E+024 -5.189 22419.0/ PLOG/ 0.0987 3.144E+029 -6.376 25233.0/ PLOG/ 0.2961 1.150E+032 -7.037 26662.0/ PLOG/ 0.9869 1.069E+036 -8.107 29064.0/ PLOG/ 2.9607 2.438E+036 -8.153 29336.0/ PLOG/ 9.8690 6.663E+035 -7.919 29217.0/ PLOG/ 29.6070 1.723E+038 -8.506 31273.0/ PLOG/ 98.6900 3.007E+041 -9.290 33966.0/ PLOG/ 296.0700 6.767E+036 -7.832 31613.0/ PLOG/ 986.9000 1.897E+038 -8.047 34240.0/ !C6H10+H<=>C6H9-A+H2 6.752E+005 2.360 207.0 !C6H10+CH3<=>C6H9-A+CH4 7.380E+000 3.310 4002.0 !C6H10+O<=>C6H9-A+OH 1.320E+006 2.430 1210.0 !C6H10+OH<=>C6H9-A+H2O 5.528E+004 2.640 -1919.0 !C4H6+C2H3<=>C6H9-A 8.800E+005 2.500 6130.0 !REF: Lynch et al. J. Phys. Chem. A, 2013, 117, 4750-4761 DECREASE 30% !C6H10<=>C3H5-A+C3H5-A 4.900E+022 -2.060 63355.5 !PLOG/ 1.0000 5.070E+047 -9.700 72680.0/ !PLOG/ 4.0000 4.220E+039 -7.300 69390.0/ !PLOG/ 10.0000 2.120E+035 -6.000 67620.0/ !C3H5-A+C3H5-A<=>C3H4-A+C3H6 9.550E+040 -9.300 12470.0 !PLOG/ 1.0000 4.770E+040 -9.300 12470.0/ !PLOG/ 4.0000 3.970E+032 -6.800 9180.0/ !PLOG/ 10.0000 1.460E+028 -5.500 7410.0/ !C6H10+O2<=>C6H9-A+HO2 4.000E+014 0.000 38890.0 !C6H10+H=>C3H4-A+C3H5-A+H2 1.000E+012 0.000 0.0 !C6H10+H<=>C3H5-A+C3H6 1.000E+013 0.000 0.0 C2H3+O2=CH2CHOO 4.07E+27 -4.67 5222.0 PLOG/1.000E-02 1.55E+24 -5.45 9662.0/ PLOG/1.000E-02 1.78E-09 4.15 -4707.0/ ! fit btw. 400 and 1250 K with MAE of 0.4%, 1.2% PLOG/1.000E-01 3.48E+56 -15.01 19160.0/ PLOG/1.000E-01 2.36E+22 -4.52 2839.0/ ! fit btw. 400 and 1350 K with MAE of 0.2%, 0.5% PLOG/3.160E-01 1.25E+64 -16.97 21290.0/ PLOG/3.160E-01 2.00E+26 -5.43 2725.0/ ! fit btw. 400 and 1450 K with MAE of 0.2%, 0.6% PLOG/1.000E+00 3.34E+61 -15.79 20150.0/ PLOG/1.000E+00 6.13E+28 -5.89 3154.0/ ! fit btw. 400 and 1550 K with MAE of 0.2%, 1.1% PLOG/3.160E+00 7.34E+53 -13.11 17300.0/ PLOG/3.160E+00 2.14E+29 -5.80 3520.0/ ! fit btw. 400 and 1650 K with MAE of 0.3%, 1.5% PLOG/1.000E+01 4.16E+48 -11.21 16000.0/ PLOG/1.000E+01 3.48E+28 -5.37 3636.0/ ! fit btw. 400 and 1750 K with MAE of 0.4%, 1.9% PLOG/3.160E+01 2.33E+43 -9.38 14810.0/ PLOG/3.160E+01 3.32E+27 -4.95 3610.0/ ! fit btw. 400 and 1900 K with MAE of 0.6%, 2.5% PLOG/1.000E+02 3.41E+39 -8.04 14360.0/ PLOG/1.000E+02 1.03E+27 -4.72 3680.0/ ! fit btw. 400 and 2100 K with MAE of 0.9%, 3.1% !C2H3+O2=CHCHO+OH 2.84E+14 -0.80 7232.0 ! PLOG/1.000E-02 3.91E+11 -0.11 2131.0/ ! PLOG/1.000E-02 9.91E+11 -0.66 -0.6/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% ! PLOG/1.000E-01 1.13E+09 0.55 46.0/ ! PLOG/1.000E-01 6.94E+14 -1.16 4542.0/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.0% ! PLOG/3.160E-01 8.46E+08 0.56 0.7/ ! PLOG/3.160E-01 2.79E+13 -0.72 3479.0/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1% ! PLOG/1.000E+00 2.75E+14 -1.83 4.6/ ! PLOG/1.000E+00 4.99E+11 -0.14 1995.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% ! PLOG/3.160E+00 2.58E+20 -2.84 7530.0/ ! PLOG/3.160E+00 2.35E+10 0.23 1573.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% ! PLOG/1.000E+01 9.18E+14 -2.26 -0.4/ ! PLOG/1.000E+01 1.70E+14 -0.82 4450.0/ ! fit btw. 400 and 2200 K with MAE of 0.8%, 2.0% ! PLOG/3.160E+01 6.11E+25 -4.21 13050.0/ ! PLOG/3.160E+01 1.42E+11 0.05 3774.0/ ! fit btw. 400 and 2200 K with MAE of 0.7%, 2.3% ! PLOG/1.000E+02 1.65E+30 -5.35 18430.0/ ! PLOG/1.000E+02 3.17E+11 -0.02 5338.0/ ! fit btw. 400 and 2200 K with MAE of 1.5%, 5.0% C2H3+O2=CH2CHO+O 1.60E+12 0.15 4205.0 PLOG/1.000E-02 7.16E+20 -2.67 6742.0/ PLOG/1.000E-02 1.24E+10 0.62 -277.6/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/1.000E-01 7.02E+20 -2.67 6713.0/ PLOG/1.000E-01 1.29E+10 0.62 -247.7/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/3.160E-01 8.97E+20 -2.70 6724.0/ PLOG/3.160E-01 1.51E+10 0.60 -162.5/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/1.000E+00 6.45E+20 -2.65 6489.0/ PLOG/1.000E+00 1.84E+10 0.58 38.4/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/3.160E+00 4.09E+20 -2.53 6406.0/ PLOG/3.160E+00 8.86E+09 0.67 248.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.1% PLOG/1.000E+01 1.60E+23 -3.22 8697.0/ PLOG/1.000E+01 6.67E+09 0.72 778.1/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% PLOG/3.160E+01 2.85E+25 -3.77 11530.0/ PLOG/3.160E+01 1.43E+09 0.92 1219.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9% PLOG/1.000E+02 9.28E+25 -3.80 13910.0/ PLOG/1.000E+02 7.14E+07 1.28 1401.0/ ! fit btw. 400 and 2200 K with MAE of 0.7%, 2.3% C2H3+O2=C2H2+HO2 6.49E+06 1.50 5218.0 PLOG/1.000E-02 1.08E+07 1.28 3322.0/ PLOG/1.000E-02 4.76E+01 2.75 -796.4/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1% PLOG/1.000E-01 7.75E+06 1.33 3216.0/ PLOG/1.000E-01 5.16E+01 2.73 -768.3/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1% PLOG/3.160E-01 1.21E+07 1.27 3311.0/ PLOG/3.160E-01 5.55E+01 2.73 -658.5/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1% PLOG/1.000E+00 2.15E+07 1.19 3367.0/ PLOG/1.000E+00 4.60E+01 2.76 -492.8/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1% PLOG/3.160E+00 1.13E+08 1.00 3695.0/ PLOG/3.160E+00 3.75E+00 3.07 -601.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/1.000E+01 1.31E+11 0.12 5872.0/ PLOG/1.000E+01 5.48E+00 3.07 85.7/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% PLOG/3.160E+01 1.19E+09 0.82 5617.0/ PLOG/3.160E+01 4.47E+08 -0.00 955.0/ ! fit btw. 400 and 2200 K with MAE of 0.8%, 1.7% PLOG/1.000E+02 1.06E+17 -1.45 12230.0/ PLOG/1.000E+02 2.02E+01 2.94 1847.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9% !C2H3+O2=OCHCHO+H 3.08E+12 -0.26 3277.0 ! PLOG/1.000E-02 4.79E+14 -1.03 912.0/ ! PLOG/1.000E-02 2.80E-04 4.04 -7019.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/1.000E-01 5.03E+14 -1.04 922.5/ ! PLOG/1.000E-01 3.45E-04 4.01 -6978.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/3.160E-01 6.43E+14 -1.07 982.9/ ! PLOG/3.160E-01 9.73E-04 3.89 -6768.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/1.000E+00 3.73E+15 -1.29 1441.0/ ! PLOG/1.000E+00 4.98E-01 3.15 -5496.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.6% ! PLOG/3.160E+00 2.44E+18 -2.13 3234.0/ ! PLOG/3.160E+00 1.34E+05 1.67 -2931.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.8% ! PLOG/1.000E+01 1.30E+15 -1.09 2393.0/ ! PLOG/1.000E+01 4.50E+15 -3.08 -4836.0/ ! fit btw. 400 and 2200 K with MAE of 1.5%, 3.6% ! PLOG/3.160E+01 3.57E+33 -6.50 14910.0/ ! PLOG/3.160E+01 3.84E+10 0.22 941.3/ ! fit btw. 400 and 2200 K with MAE of 0.6%, 2.1% ! PLOG/1.000E+02 3.28E+31 -5.76 16250.0/ ! PLOG/1.000E+02 2.75E+08 0.83 857.6/ ! fit btw. 400 and 2200 K with MAE of 1.0%, 4.0% C2H3+O2=CH2CO+OH 1.17E+03 2.43 7074.0 PLOG/1.000E-02 8.66E+02 2.41 6061.0/ PLOG/1.000E-02 1.82E-01 3.12 1331.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7% PLOG/1.000E-01 8.91E+02 2.41 6078.0/ PLOG/1.000E-01 2.07E-01 3.11 1383.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/3.160E-01 9.43E+02 2.40 6112.0/ PLOG/3.160E-01 2.71E-01 3.08 1496.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E+00 1.06E+03 2.39 6180.0/ PLOG/1.000E+00 5.26E-01 3.01 1777.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/3.160E+00 1.09E+03 2.38 6179.0/ PLOG/3.160E+00 1.37E+00 2.90 2225.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.4% PLOG/1.000E+01 1.39E+03 2.36 6074.0/ PLOG/1.000E+01 4.19E-01 2.93 2052.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% PLOG/3.160E+01 2.49E+06 1.42 8480.0/ PLOG/3.160E+01 1.19E-04 4.21 2043.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% PLOG/1.000E+02 1.66E+10 0.36 12010.0/ PLOG/1.000E+02 1.30E-03 3.97 3414.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.5% ! Replace HCO with 70% H + CO ! C2H3+O2=CH2O+HCO 1.29E+16 -1.13 3791.0 ! PLOG/1.000E-02 9.24E+36 -7.60 12640.0/ ! PLOG/1.000E-02 1.68E+16 -1.28 515.3/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/1.000E-01 8.99E+36 -7.60 12610.0/ ! PLOG/1.000E-01 1.70E+16 -1.28 513.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/3.160E-01 7.22E+36 -7.57 12490.0/ ! PLOG/3.160E-01 1.78E+16 -1.29 520.6/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% ! PLOG/1.000E+00 1.01E+36 -7.32 11820.0/ ! PLOG/1.000E+00 2.25E+16 -1.31 645.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7% ! PLOG/3.160E+00 5.31E+36 -7.47 12460.0/ ! PLOG/3.160E+00 3.49E+16 -1.36 1066.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.5% ! PLOG/1.000E+01 1.92E+36 -7.20 13430.0/ ! PLOG/1.000E+01 9.48E+15 -1.18 1429.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.9% ! PLOG/3.160E+01 1.18E+21 -2.57 5578.0/ ! PLOG/3.160E+01 3.80E+69 -19.23 14760.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.9% ! PLOG/1.000E+02 1.01E+34 -6.28 16000.0/ ! PLOG/1.000E+02 1.56E+11 0.19 830.6/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.8% C2H3+O2=CH2O+HCO 1.29E+16 -1.13 3791.0 PLOG/1.000E-02 2.77E+36 -7.60 12640.0/ PLOG/1.000E-02 5.04E+15 -1.28 515.3/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E-01 2.70E+36 -7.60 12610.0/ PLOG/1.000E-01 5.10E+15 -1.28 513.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/3.160E-01 2.17E+36 -7.57 12490.0/ PLOG/3.160E-01 5.34E+15 -1.29 520.6/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E+00 3.03E+35 -7.32 11820.0/ PLOG/1.000E+00 6.75E+15 -1.31 645.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7% PLOG/3.160E+00 1.59E+36 -7.47 12460.0/ PLOG/3.160E+00 1.05E+16 -1.36 1066.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.5% PLOG/1.000E+01 5.76E+35 -7.20 13430.0/ PLOG/1.000E+01 2.84E+15 -1.18 1429.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.9% PLOG/3.160E+01 3.54E+20 -2.57 5578.0/ PLOG/3.160E+01 1.14E+69 -19.23 14760.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.9% PLOG/1.000E+02 3.03E+33 -6.28 16000.0/ PLOG/1.000E+02 4.68E+10 0.19 830.6/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.8% C2H3+O2=>CH2O+H+CO 1.29E+16 -1.13 3791.0 PLOG/1.000E-02 6.47E+36 -7.60 12640.0/ PLOG/1.000E-02 1.18E+16 -1.28 515.3/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E-01 6.29E+36 -7.60 12610.0/ PLOG/1.000E-01 1.19E+16 -1.28 513.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/3.160E-01 5.05E+36 -7.57 12490.0/ PLOG/3.160E-01 1.25E+16 -1.29 520.6/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E+00 7.07E+35 -7.32 11820.0/ PLOG/1.000E+00 1.58E+16 -1.31 645.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7% PLOG/3.160E+00 3.72E+36 -7.47 12460.0/ PLOG/3.160E+00 2.44E+16 -1.36 1066.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.5% PLOG/1.000E+01 1.34E+36 -7.20 13430.0/ PLOG/1.000E+01 6.64E+15 -1.18 1429.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.9% PLOG/3.160E+01 8.26E+20 -2.57 5578.0/ PLOG/3.160E+01 2.66E+69 -19.23 14760.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.9% PLOG/1.000E+02 7.07E+33 -6.28 16000.0/ PLOG/1.000E+02 1.09E+11 0.19 830.6/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.8% C2H3+O2=CO+CH3O 3.09E+13 -0.89 3682.0 PLOG/1.000E-02 8.19E+18 -2.66 3201.0/ PLOG/1.000E-02 1.29E+09 0.18 -1717.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.7% PLOG/1.000E-01 4.06E+14 -1.32 885.8/ PLOG/1.000E-01 5.99E+11 -2.93 -9564.0/ ! fit btw. 400 and 2200 K with MAE of 0.8%, 2.6% PLOG/3.160E-01 4.34E+14 -1.33 900.6/ PLOG/3.160E-01 2.91E+11 -2.93 -10120.0/ ! fit btw. 400 and 2200 K with MAE of 0.8%, 2.6% PLOG/1.000E+00 1.03E+11 -0.33 -747.8/ PLOG/1.000E+00 5.77E+21 -3.54 4772.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.7% PLOG/3.160E+00 1.89E+12 -3.00 -8995.0/ PLOG/3.160E+00 4.99E+15 -1.62 1849.0/ ! fit btw. 400 and 2200 K with MAE of 1.1%, 3.2% PLOG/1.000E+01 1.93E+24 -5.63 1.8/ PLOG/1.000E+01 9.33E+16 -1.96 3324.0/ ! fit btw. 400 and 2200 K with MAE of 1.3%, 2.9% PLOG/3.160E+01 1.10E+18 -2.22 5178.0/ PLOG/3.160E+01 1.02E+72 -20.69 15860.0/ ! fit btw. 400 and 2200 K with MAE of 1.7%, 3.6% PLOG/1.000E+02 5.79E+32 -6.45 16810.0/ PLOG/1.000E+02 1.10E+09 0.31 1024.0/ ! fit btw. 400 and 2200 K with MAE of 1.5%, 5.8% C2H3+O2=CO2+CH3 6.16E+13 -1.05 3743.0 PLOG/1.000E-02 2.37E+35 -7.76 12630.0/ PLOG/1.000E-02 6.27E+13 -1.16 406.3/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.8% PLOG/1.000E-01 1.73E+35 -7.72 12520.0/ PLOG/1.000E-01 6.24E+13 -1.16 401.4/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9% PLOG/3.160E-01 4.47E+34 -7.55 12140.0/ PLOG/3.160E-01 6.12E+13 -1.16 397.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9% PLOG/1.000E+00 7.25E+31 -6.70 10440.0/ PLOG/1.000E+00 5.32E+13 -1.14 446.7/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.8% PLOG/3.160E+00 3.63E+35 -7.75 12830.0/ PLOG/3.160E+00 1.45E+14 -1.26 987.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6% PLOG/1.000E+01 2.09E+35 -7.53 14050.0/ PLOG/1.000E+01 5.02E+13 -1.11 1409.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.7% PLOG/3.160E+01 3.84E+18 -2.44 5408.0/ PLOG/3.160E+01 1.40E+70 -20.11 15430.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.8% PLOG/1.000E+02 1.21E+32 -6.32 16190.0/ PLOG/1.000E+02 9.21E+08 0.25 855.3/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.5% !CH2CHOO=CHCHO+OH 5.89E+36 -7.10 51440.0 ! PLOG/1.000E-02 3.64E+49 -12.13 67420.0/ ! PLOG/1.000E-02 1.17E+56 -14.81 60700.0/ ! fit btw. 400 and 1250 K with MAE of 3.1%, 15.2% ! PLOG/1.000E-01 1.44E+36 -9.92 41220.0/ ! PLOG/1.000E-01 2.32E+40 -9.39 50420.0/ ! fit btw. 400 and 1350 K with MAE of 4.3%, 10.0% ! PLOG/3.160E-01 4.18E+40 -10.53 43670.0/ ! PLOG/3.160E-01 1.61E+43 -9.99 50290.0/ ! fit btw. 400 and 1450 K with MAE of 4.8%, 12.2% ! PLOG/1.000E+00 3.79E+46 -10.72 51900.0/ ! PLOG/1.000E+00 2.33E+124 -36.77 70100.0/ ! fit btw. 400 and 1550 K with MAE of 5.4%, 16.5% ! PLOG/3.160E+00 1.60E+49 -11.24 54150.0/ ! PLOG/3.160E+00 1.88E+103 -29.49 65410.0/ ! fit btw. 400 and 1650 K with MAE of 6.4%, 20.8% ! PLOG/1.000E+01 2.38E+51 -11.64 56980.0/ ! PLOG/1.000E+01 5.96E+86 -23.81 62170.0/ ! fit btw. 400 and 1750 K with MAE of 7.2%, 24.5% ! PLOG/3.160E+01 2.00E+54 -12.22 61840.0/ ! PLOG/3.160E+01 1.51E+57 -13.94 55390.0/ ! fit btw. 400 and 1900 K with MAE of 7.7%, 27.4% ! PLOG/1.000E+02 9.54E+195 -52.27 163500.0/ ! PLOG/1.000E+02 1.79E+34 -6.40 50000.0/ ! fit btw. 400 and 2100 K with MAE of 5.2%, 31.2% CH2CHOO=CH2CHO+O 1.22E+29 -4.71 42340.0 PLOG/1.000E-02 2.70E+180 -48.19 169300.0/ PLOG/1.000E-02 1.47E+30 -6.64 41110.0/ ! fit btw. 400 and 1250 K with MAE of 0.9%, 2.1% PLOG/1.000E-01 3.90E+38 -8.69 42770.0/ PLOG/1.000E-01 9.65E-12 5.96 22890.0/ ! fit btw. 400 and 1350 K with MAE of 0.6%, 1.5% PLOG/3.160E-01 4.57E+47 -11.21 47050.0/ PLOG/3.160E-01 3.95E+22 -3.71 36270.0/ ! fit btw. 400 and 1450 K with MAE of 0.9%, 1.8% PLOG/1.000E+00 7.62E+81 -21.28 65080.0/ PLOG/1.000E+00 2.39E+33 -6.62 41280.0/ ! fit btw. 400 and 1550 K with MAE of 0.6%, 1.9% PLOG/3.160E+00 1.86E+68 -16.83 60680.0/ PLOG/3.160E+00 6.37E+31 -5.96 41260.0/ ! fit btw. 400 and 1650 K with MAE of 0.6%, 2.1% PLOG/1.000E+01 2.02E+55 -12.69 55840.0/ PLOG/1.000E+01 2.13E+29 -5.10 40710.0/ ! fit btw. 400 and 1750 K with MAE of 0.7%, 2.3% PLOG/3.160E+01 1.11E+53 -11.79 56690.0/ PLOG/3.160E+01 4.66E+27 -4.50 40530.0/ ! fit btw. 400 and 1900 K with MAE of 0.9%, 3.1% PLOG/1.000E+02 4.30E+48 -10.31 56090.0/ PLOG/1.000E+02 5.99E+25 -3.85 40120.0/ ! fit btw. 400 and 2100 K with MAE of 1.2%, 3.3% !CH2CHOO=OCHCHO+H 4.72E+20 -2.69 32320.0 ! PLOG/1.000E-02 6.41E+80 -22.20 51750.0/ ! PLOG/1.000E-02 1.19E+28 -6.01 28740.0/ ! fit btw. 400 and 1250 K with MAE of 0.4%, 1.0% ! PLOG/1.000E-01 3.31E+65 -17.01 48090.0/ ! PLOG/1.000E-01 1.40E+25 -4.80 28940.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1% ! PLOG/3.160E-01 5.98E+51 -12.62 43000.0/ ! PLOG/3.160E-01 2.91E+20 -3.29 27550.0/ ! fit btw. 400 and 1450 K with MAE of 0.5%, 1.4% ! PLOG/1.000E+00 1.48E+44 -10.12 40790.0/ ! PLOG/1.000E+00 1.58E+19 -2.82 27620.0/ ! fit btw. 400 and 1550 K with MAE of 1.0%, 4.2% ! PLOG/3.160E+00 1.26E+59 -14.33 51390.0/ ! PLOG/3.160E+00 1.93E+22 -3.54 29980.0/ ! fit btw. 400 and 1650 K with MAE of 0.4%, 1.9% ! PLOG/1.000E+01 4.93E+26 -4.67 34320.0/ ! PLOG/1.000E+01 7.51E+29 -5.75 34490.0/ ! fit btw. 400 and 1750 K with MAE of 7.1%, 42.7% ! PLOG/3.160E+01 2.06E+33 -6.38 39520.0/ ! PLOG/3.160E+01 7.14E+61 -16.16 43280.0/ ! fit btw. 450 and 1900 K with MAE of 1.5%, 4.7% ! PLOG/1.000E+02 1.30E+32 -5.92 40660.0/ ! PLOG/1.000E+02 1.14E+19 -2.56 29670.0/ ! fit btw. 400 and 2100 K with MAE of 3.4%, 12.0% CH2CHOO=CH2CO+OH 1.55E+24 -3.87 49850.0 PLOG/1.000E-02 1.15E+47 -12.28 75330.0/ PLOG/1.000E-02 2.31E+02 -0.73 25710.0/ ! fit btw. 400 and 1250 K with MAE of 1.0%, 3.0% PLOG/1.000E-01 8.43E+09 -2.06 33720.0/ PLOG/1.000E-01 1.83E-23 7.84 20190.0/ ! fit btw. 400 and 1350 K with MAE of 0.2%, 0.6% PLOG/3.160E-01 6.06E+04 0.17 34220.0/ PLOG/3.160E-01 3.82E+63 -20.44 43420.0/ ! fit btw. 400 and 1450 K with MAE of 1.1%, 3.0% PLOG/1.000E+00 1.51E+19 -3.61 43060.0/ PLOG/1.000E+00 3.18E+27 -7.76 37230.0/ ! fit btw. 400 and 1550 K with MAE of 1.5%, 3.6% PLOG/3.160E+00 2.13E+33 -7.39 51610.0/ PLOG/3.160E+00 2.32E-05 3.47 31560.0/ ! fit btw. 400 and 1650 K with MAE of 1.2%, 3.2% PLOG/1.000E+01 4.44E+36 -7.99 54680.0/ PLOG/1.000E+01 1.06E-01 2.64 34160.0/ ! fit btw. 400 and 1750 K with MAE of 1.6%, 4.3% PLOG/3.160E+01 1.19E+37 -7.80 56460.0/ PLOG/3.160E+01 5.62E+02 1.70 36450.0/ ! fit btw. 400 and 1900 K with MAE of 2.1%, 6.3% PLOG/1.000E+02 9.08E+35 -7.21 57550.0/ PLOG/1.000E+02 1.11E+07 0.52 38670.0/ ! fit btw. 400 and 2100 K with MAE of 2.8%, 9.8% ! Replace HCO with 70% H + CO ! CH2CHOO=CH2O+HCO 1.19E+20 -2.29 30170.0 ! PLOG/1.000E-02 5.54E+174 -55.52 60320.0/ ! PLOG/1.000E-02 7.56E+35 -7.97 31280.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0% ! PLOG/1.000E-01 3.01E+67 -17.25 48120.0/ ! PLOG/1.000E-01 6.93E+26 -4.96 28780.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1% ! PLOG/3.160E-01 6.08E+43 -9.87 37960.0/ ! PLOG/3.160E-01 4.82E+20 -3.08 26630.0/ ! fit btw. 400 and 1450 K with MAE of 1.0%, 1.8% ! PLOG/1.000E+00 2.88E+34 -6.88 34370.0/ ! PLOG/1.000E+00 3.52E+130 -39.38 54700.0/ ! fit btw. 400 and 1550 K with MAE of 1.2%, 3.2% ! PLOG/3.160E+00 2.43E+172 -43.53 191900.0/ ! PLOG/3.160E+00 7.84E+34 -6.87 35700.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 4.4% ! PLOG/1.000E+01 3.43E+32 -6.06 35500.0/ ! PLOG/1.000E+01 7.27E+175 -53.78 68500.0/ ! fit btw. 450 and 1750 K with MAE of 2.6%, 13.6% ! PLOG/3.160E+01 6.17E+34 -6.57 38510.0/ ! PLOG/3.160E+01 3.56E+185 -54.22 88990.0/ ! fit btw. 550 and 1900 K with MAE of 2.0%, 5.4% ! PLOG/1.000E+02 1.90E+30 -5.19 36800.0/ ! PLOG/1.000E+02 1.56E+03 1.81 18100.0/ ! fit btw. 400 and 2100 K with MAE of 4.6%, 10.6% CH2CHOO=CH2O+HCO 1.19E+20 -2.29 30170.0 PLOG/1.000E-02 1.66E+174 -55.52 60320.0/ PLOG/1.000E-02 2.27E+35 -7.97 31280.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0% PLOG/1.000E-01 9.03E+66 -17.25 48120.0/ PLOG/1.000E-01 2.08E+26 -4.96 28780.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1% PLOG/3.160E-01 1.82E+43 -9.87 37960.0/ PLOG/3.160E-01 1.45E+20 -3.08 26630.0/ ! fit btw. 400 and 1450 K with MAE of 1.0%, 1.8% PLOG/1.000E+00 8.64E+33 -6.88 34370.0/ PLOG/1.000E+00 1.06E+130 -39.38 54700.0/ ! fit btw. 400 and 1550 K with MAE of 1.2%, 3.2% PLOG/3.160E+00 7.29E+171 -43.53 191900.0/ PLOG/3.160E+00 2.35E+34 -6.87 35700.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 4.4% PLOG/1.000E+01 1.03E+32 -6.06 35500.0/ PLOG/1.000E+01 2.18E+175 -53.78 68500.0/ ! fit btw. 450 and 1750 K with MAE of 2.6%, 13.6% PLOG/3.160E+01 1.85E+34 -6.57 38510.0/ PLOG/3.160E+01 1.07E+185 -54.22 88990.0/ ! fit btw. 550 and 1900 K with MAE of 2.0%, 5.4% PLOG/1.000E+02 5.70E+29 -5.19 36800.0/ PLOG/1.000E+02 4.68E+02 1.81 18100.0/ ! fit btw. 400 and 2100 K with MAE of 4.6%, 10.6% CH2CHOO=CH2O+H+CO 1.19E+20 -2.29 30170.0 PLOG/1.000E-02 3.88E+174 -55.52 60320.0/ PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0% PLOG/1.000E-01 2.11E+67 -17.25 48120.0/ PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1% PLOG/3.160E-01 4.26E+43 -9.87 37960.0/ PLOG/3.160E-01 3.37E+20 -3.08 26630.0/ ! fit btw. 400 and 1450 K with MAE of 1.0%, 1.8% PLOG/1.000E+00 2.02E+34 -6.88 34370.0/ PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ ! fit btw. 400 and 1550 K with MAE of 1.2%, 3.2% PLOG/3.160E+00 1.70E+172 -43.53 191900.0/ PLOG/3.160E+00 5.49E+34 -6.87 35700.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 4.4% PLOG/1.000E+01 2.40E+32 -6.06 35500.0/ PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ ! fit btw. 450 and 1750 K with MAE of 2.6%, 13.6% PLOG/3.160E+01 4.32E+34 -6.57 38510.0/ PLOG/3.160E+01 2.49E+185 -54.22 88990.0/ ! fit btw. 550 and 1900 K with MAE of 2.0%, 5.4% PLOG/1.000E+02 1.33E+30 -5.19 36800.0/ PLOG/1.000E+02 1.09E+03 1.81 18100.0/ ! fit btw. 400 and 2100 K with MAE of 4.6%, 10.6% CH2CHOO=CO+CH3O 1.16E-01 3.16 18420.0 PLOG/1.000E-02 5.20E+33 -7.92 31320.0/ PLOG/1.000E-02 2.31E+129 -41.86 45850.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.1% PLOG/1.000E-01 1.26E+98 -27.09 64060.0/ PLOG/1.000E-01 2.42E+28 -5.99 30540.0/ ! fit btw. 400 and 1350 K with MAE of 0.3%, 0.9% PLOG/3.160E-01 1.80E+33 -7.27 33760.0/ PLOG/3.160E-01 8.69E-50 16.63 -3900.0/ ! fit btw. 400 and 1450 K with MAE of 1.1%, 3.6% PLOG/1.000E+00 3.83E+33 -7.20 35100.0/ PLOG/1.000E+00 1.19E-39 13.61 -1317.0/ ! fit btw. 400 and 1550 K with MAE of 0.9%, 3.5% PLOG/3.160E+00 1.28E+79 -19.61 74870.0/ PLOG/3.160E+00 8.80E+86 -23.08 61010.0/ ! fit btw. 500 and 1650 K with MAE of 19.5%, 211.3% PLOG/1.000E+01 4.07E+32 -6.62 37210.0/ PLOG/1.000E+01 1.27E+03 1.44 18660.0/ ! fit btw. 450 and 1750 K with MAE of 1.6%, 4.5% PLOG/3.160E+01 6.86E+44 -10.04 47030.0/ PLOG/3.160E+01 1.97E+17 -2.23 28590.0/ ! fit btw. 500 and 1900 K with MAE of 1.7%, 8.5% PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ PLOG/1.000E+02 1.16E-07 4.81 12010.0/ ! fit btw. 400 and 2100 K with MAE of 40.4%, 163.4% CH2CHOO=CO2+CH3 6.03E-03 3.46 17420.0 PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0% PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1% PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ ! fit btw. 400 and 1450 K with MAE of 1.2%, 3.4% PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ ! fit btw. 400 and 1550 K with MAE of 0.9%, 3.6% PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ PLOG/3.160E+00 3.82E+32 -6.80 35690.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 3.9% PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ PLOG/1.000E+01 4.62E+00 2.10 17170.0/ ! fit btw. 450 and 1750 K with MAE of 1.8%, 7.5% PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ ! fit btw. 500 and 1900 K with MAE of 2.2%, 10.5% PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ PLOG/1.000E+02 4.05E-09 5.14 10480.0/ ! fit btw. 400 and 2100 K with MAE of 40.7%, 150.7% END