********************************************************************* * * * * * REACTION MECHANISM FOR THE * * HIGH TEMPERATURE OXIDATION OF N-HEPTANE * * * * * * GENERATED BY EXGAS * * * * see Herbinet et al. Combustion anf Flame, 2012, submitted * * * * * ********************************************************************* ELEMENTS H O C N HE AR END SPECIES ! 261 especes ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: C7H16-1 H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C3H6O3KP C4H8O3KP C7H14O3KP C5H10O3KP C5H10Z M32C7H14Z ! ch3/ch2/ch2/ch2/ch//ch/ch3 M31C7H14Z ! ch3/ch2/ch2/ch2/ch2/ch//ch2 M30C7H14Z ! ch3/ch2/ch2/ch//ch/ch2/ch3 C6H12Z C7H16O2P C3H6O2PZ C4H8O2PZ C6H12O2PZ C5H10O2PZ C5H10Y C4H8OA C7H14OK C7H14OA C3H6O2PY C5H10OA C4H8O2PY C5H10OK C3H8O2P C4H10OL C5H12 C6H14 C4H10O2P C5H12O2P ! Secondary molecules : C6H12OA C8H16Z C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C8H14Y2 C5H8OAY C5H10OLY C9H16Y2 C5H10O2PY C6H10OAY C6H12OLY C10H18Y2 C4H6OKZ ! Cyclic primary molecules : C2H4OE#3 C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 M13C7H14OE#3 !c(#1)h(/ch2/ch2/ch2/ch3)/ch(/ch3)/o/1 !2B3M-oxirane M10C7H14OE#3 !c(#1)h(/ch2/ch2/ch2/ch2/ch3)/ch2/o/1 M7C7H14OE#3 !c(#1)h(/ch2/ch2/ch3)/ch(/ch2/ch3)/o/1 !2E3P-oxirane M16C7H14OE#4 !c(#1)h(/ch2/ch3)/ch2/ch(/ch2/ch3)/o/1 !2E4E-oxetane M11C7H14OE#4 !c(#1)h(/ch2/ch2/ch2/ch3)/ch2/ch2/o/1 M8C7H14OE#4 !c(#1)h(/ch2/ch2/ch3)/ch2/ch(/ch3)/o/1 !2M4P-oxetane M14C7H14OE#5 !c(#1)h(/ch2/ch3)/o/ch(/ch3)/ch2/ch2/1 !2E5M-THF M9C7H14OE#5 !c(#1)h(/ch2/ch2/ch3)/o/ch2/ch2/ch2/1 !2P-THF M15C7H14OE#6 !o(#1)/ch(/ch3)/ch2/ch2/ch2/ch(/ch3)/1 M12C7H14OE#6 !c(#1)h(/ch2/ch3)/ch2/ch2/ch2/ch2/o/1 C5H10OE#3 C5H10OE#4 C5H10OE#5 C5H10OE#6 ! Cyclic secondary molecules : C6H12OE#3 C8H16OE#3 C7H12O4E#4KP C7H12O4E#5KP C7H12O4E#6KP ! Benzenic primary molecules : ! Free radicals : R1H ! .h R2OH ! .oh R3OOH ! .o/oh R4CH3 ! .ch3 R5CHO ! .ch//o R6CH2OH ! .ch2/oh R7CH3O ! .o/ch3 R8CH3OO ! .o/o/ch3 R9C2HT ! .c///ch R10C2H3V ! .ch//ch2 R11C2H5 ! .ch2/ch3 R12CHCOV ! .ch//c//o R13CH2CHO ! .ch2/ch//o R14CH3CO ! .c(//o)/ch3 R15C2H5O ! .o/ch2/ch3 R16C2H4OOH ! .ch2/ch2/o/oh R17C2H5OO ! .o/o/ch2/ch3 R18CH3COOO ! .o/o/c(//o)/ch3 R19C3H7 ! .ch2/ch2/ch3 R20C4H9 ! .ch2/ch2/ch2/ch3 R21CH3OCO ! .c(//o)/o/ch3 R22CO2H ! .c(//o)/oh R23C2H3O2B ! .ch2/c(//o)/oh R24C2H4OH ! .ch2/ch2/oh R25C2H4OH ! .ch(/oh)/ch3 R26C7H15 ! .ch(/ch2/ch2/ch3)2 R27C7H15 ! .ch2/ch2/ch2/ch2/ch2/ch2/ch3 R28C7H15 ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch3 R29C7H15 ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch3 R30C3H7O2U ! .o/o/ch2/ch2/ch3 R31C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R32C7H15O2U ! .o/o/ch(/ch2/ch2/ch3)2 R33C7H15O2U ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R34C5H11 ! .ch2/ch2/ch2/ch2/ch3 R35C7H15O2U ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch3 R36C7H15O2U ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch3 R37C3H7O2P ! .ch(/ch3)/ch2/o/oh R38C3H7O2P ! .ch2/ch2/ch2/o/oh R39C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R40C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R41C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R42C7H15O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch3 R43C7H15O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R44C7H15O2P ! .ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R45C7H15O2P ! .ch(/ch2/o/oh)/ch2/ch2/ch2/ch2/ch3 R46C7H15O2P ! .ch(/ch2/ch2/o/oh)/ch2/ch2/ch2/ch3 R47C7H15O2P ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch2/o/oh R48C7H15O2P ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch2/o/oh R49C5H11O2U ! .o/o/ch2/ch2/ch2/ch2/ch3 R50C5H11 ! .ch(/ch3)/ch2/ch2/ch3 R51C7H15O2P ! .ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R52C7H15O2P ! .ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch3 R53C7H15O2P ! .ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch3 R54C7H15O2P ! .ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch3 R55C7H15O2P ! .ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R56C7H15O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R57C7H15O2P ! .ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R58C7H15O2P ! .ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch3 R59C7H15O2P ! .ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch3 R60C7H15O2P ! .ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R61C7H15O2P ! .ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R62C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R63C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R64C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R65C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R66C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R67C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R68C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch3 R69C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R70C7H15O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R71C7H15O2P ! .c(/o/oh)(/ch2/ch2/ch3)2 R72C5H11O2P ! .ch2/ch(/o/oh)/ch2/ch2/ch3 R73C7H15O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch2/ch2/ch3 R74C7H15O2P ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R75C7H15O2P ! .ch2/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R76C7H15O4UP ! .o/o/ch(/ch2/ch2/o/oh)/ch2/ch2/ch2/ch3 R77C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch2/ch2/o/oh R78C7H15O2P ! .ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R79C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch2/o/oh R80C5H11O2P ! .ch(/ch2/o/oh)/ch2/ch2/ch3 R81C5H11O2P ! .ch(/ch2/ch3)/ch2/ch2/o/oh R82C5H11O2P ! .ch(/ch3)/ch2/ch2/ch2/o/oh R83C5H11O2P ! .ch2/ch2/ch2/ch2/ch2/o/oh R84C5H11O2U ! .o/o/ch(/ch3)/ch2/ch2/ch3 R85C7H15O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R86C7H15O2P ! .ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R87C7H15O4UP ! .o/o/ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch3 R88C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch3 R89C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch3 R90C7H15O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch3 R91C3H7O2P ! .ch2/ch(/o/oh)/ch3 R92C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R93C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 R94C7H15O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R95C7H15O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R96C5H11O2P ! .ch(/o/oh)/ch2/ch2/ch2/ch3 R97C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch3 R98C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch3 R99C3H7O2P ! .ch(/o/oh)/ch2/ch3 R100C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R101C7H15O2P ! .c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch3 R102C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 R103C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R104C5H11O2P ! .ch2/ch2/ch(/o/oh)/ch2/ch3 R105C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R106C7H15O4UP ! .o/o/c(/o/oh)(/ch2/ch2/ch3)2 R107C5H11O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch3 R108C5H11O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch3 R109C5H11O2P ! .ch2/ch2/ch2/ch(/o/oh)/ch3 R110C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R111C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R112C7H15O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R113C5H11O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch3 R114C5H11O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/o/oh R115C5H11O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/o/oh R116C5H11O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/o/oh R117C5H11O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch3 R118C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R119C7H15O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch3 R120C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R121C3H7O2U ! .o/o/ch(/ch3)2 R122C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R123C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R124C5H11O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch3 R125C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 R126C7H15O4UP ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch3 R127C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R128C5H11O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch3 R129C5H11O2U ! .o/o/ch(/ch2/ch3)2 R130C5H11O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch3 R131C5H11O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch3 R132C5H11O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch3 R133C5H11O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch3 R134C5H11O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch3 R135C3H7 ! .ch(/ch3)2 R136C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R137C4H9 ! .ch(/ch3)/ch2/ch3 R138C5H11 ! .ch(/ch2/ch3)2 R139C5H11O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch3 R140C5H11O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch3 R141C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R142C6H13 ! .ch2/ch2/ch2/ch2/ch2/ch3 !Cyclic free radicals: !Benzenic free radicals: ! lumped Free radicals : RC3H5Y RC4H7Y RC3H5O RC5H9Y RC4H7O RC7H13O RC5H9O RC3H5O3 RC6H11O RC4H7O3 RC7H13O3 RC5H9O3 RC6H11O3 ! lumped Cyclic free radicals : C7H13OE#4 C7H13OE#5 C7H13OE#6 C7H13O3E#4U C7H13O3E#5U C7H13O3E#6U C7H13O3E#4P C7H13O3E#5P C7H13O3E#6P C7H13O5E#4UP C7H13O5E#5UP C7H13O5E#6UP ! !Nouvelles espèces C7H14O3KP1 C7H14O3KP2 C7H14O3KP3 C7H14O3KP4 C7H13O2KP1 C7H13O2KP2 C7H13O2KP3 C7H13O2KP4 C7H12O2-24 C7H12O2-13 C7H12O2-35 C3H7COCH2 CH3COCH2 C2H5COCH2 !C3H6OA ! not used in the mech CH3COOH C2H5COOH CH3CHOOH C5H8Y2 C5H9O2KP R143C7H13Z ! (1,4-C7H13) C7H13OO C6H12OK ! 2-hexanone C6H13O2 C6H12OOH C7H14OK2 ! 2-heptanone C7H14OK3 ! 3-heptanone C7H14OK4 ! 4-heptanone CH3CHCOZ C2H5CHCOZ R144C6H13 ! ch3/.ch/ch2/ch2/ch2/ch3 N2 HE AR END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 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 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 9.2846956E+00 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -4.6494723E+03 -2.4153237E+01 -0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 7.6947069E+00 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -1.9406615E+04 -1.6133800E+01 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHOZ 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 6.9979400E+00 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -2.5678625E+04 -9.4601872E+00 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 7.1550134E+00 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -3.4674319E+04 -9.4533205E+00 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.9760363E+00 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -2.9341093E+04 -5.3765272E+00 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.7691955E+00 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -3.2998668E+04 -1.7683408E+01 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 3.90412E+03 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 -2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1022.00 1 2.9723909E+00 0.62323902E-02-0.22190404E-05 0.36577827E-09-0.23059057E-13 2 1.5991251E+04 4.3951629E+00 0.30266473E+01 0.45351572E-02 0.68535263E-06 3 -0.10839243E-08 0.15497636E-12 0.16144411E+05 0.47042460E+01 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 3.6073097E+00 0.28745262E-02-0.98788814E-06 0.15840323E-09-0.97735176E-14 2 3.2342028E+03 5.4449727E+00 0.35340273E+01 0.20234731E-02 0.51834081E-06 3 -0.37246076E-09-0.60802857E-13 0.33738574E+04 0.62388401E+01 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 0.59332314E+01 0.36190501E-02-0.61752752E-06 0.59083634E-10-0.25698620E-14 2 -0.36182065E+04-0.61733055E+01 0.21966424E+01 0.12963202E-01-0.12844380E-04 3 0.99145598E-08-0.32231225E-11-0.22978342E+04 0.13927387E+02 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.7570048E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.9046130E+03 -2.6874936E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2HT C 2H 1O 0 G 0300.00 5000.00 1000.00 1 0.40437493E+01 0.36123355E-02-0.95946029E-06 0.12793372E-09-0.69526612E-14 2 0.65947961E+05 0.19703522E+01 0.17718196E+01 0.17070146E-01-0.20073590E-04 3 0.88779526E-08-0.83304159E-12 0.65840078E+05 0.11053392E+02 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 5.0727921E+00 0.54012556E-02-0.12119358E-05 0.14271406E-09-0.71272656E-14 2 3.3707740E+04 -3.0985527E+00 0.12316554E+01 0.14659354E-01-0.95136020E-05 3 0.36466949E-08-0.62640339E-12 0.34934910E+05 0.17314640E+02 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOV C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 9.2088691E+00 0.36510697E-02-0.64394158E-06 0.63296798E-10-0.28066517E-14 2 -7.1802194E+02 -2.4495662E+01 0.13357744E+01 0.22153886E-01-0.20867239E-04 3 0.14634303E-07-0.49802371E-11 0.19974985E+04 0.17885937E+02 4 R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.10937184E+02 0.54414349E-03-0.15865876E-07-0.23107392E-12 0.46252823E-16 2 -0.60733809E+04-0.33342125E+02 0.38579266E+01 0.54023149E-02 0.94996667E-05 3 -0.93490025E-08 0.20667194E-11-0.26711941E+04 0.85433064E+01 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 9.8523206E+00 0.10040573E-01-0.24779133E-05 0.31358741E-09-0.16472921E-13 2 7.9572554E+02 -2.0532601E+01 0.11050612E+01 0.41490670E-01-0.47184953E-04 3 0.30393178E-07-0.80918614E-11 0.28154634E+04 0.22787066E+02 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.1317384E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.9786390E+03 -3.2893885E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 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1000.00 1 0.24100880E+02 0.23195846E-01-0.63645057E-05 0.87288637E-09-0.48576699E-13 2 -0.34982430E+05-0.87962540E+02 0.66838330E+00 0.90424120E-01-0.74138872E-04 3 0.27231698E-07-0.24456429E-11-0.28682904E+05 0.32375317E+02 4 R135C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 R136C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16552919E+02 0.17643027E-01-0.46683172E-05 0.62521122E-09-0.34322442E-13 2 -0.11277731E+05-0.53300163E+02 0.54561597E+00 0.66874735E-01-0.63849686E-04 3 0.33968135E-07-0.74029021E-11-0.70211748E+04 0.28361181E+02 4 R137C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 0.74631982E+01 0.24265844E-01-0.76032284E-05 0.11463086E-08-0.68017708E-13 2 0.45757305E+04-0.11365932E+02 0.12609915E+00 0.47234114E-01-0.33124306E-04 3 0.12712806E-07-0.17129514E-11 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0.63410324E+00 0.80357298E-01-0.71632960E-04 3 0.30559153E-07-0.43843913E-11-0.26035541E+05 0.30032263E+02 4 R142C6H13 C 6H 13O 0 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC4H7Y C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1!Thermo recalculée avec thergas 0.29536858E+01 0.20463424E-01-0.68665886E-05 0.10863790E-08-0.66613795E-13 2 -0.62891992E+04 0.15442154E+02 0.16223680E+01 0.31646792E-01-0.26237274E-04 3 0.13373604E-07-0.28386848E-11-0.66100625E+04 0.19737823E+02 4 RC5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC4H7O C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC7H13O C 7H 13O 1 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC5H9O C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC3H5O3 C 3H 5O 3 G 0300.00 5000.00 1000.00 1!Thermo recalculée avec thergas -0.84316063E+01 0.47750685E-01-0.20184867E-04 0.37543364E-08-0.25770339E-12 2 -0.21769566E+05 0.82914917E+02-0.22556863E+01 0.57826187E-01-0.52041793E-04 3 0.20459542E-07-0.14303576E-11-0.26306033E+05 0.40830891E+02 4 RC6H11O C 6H 11O 1 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC4H7O3 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC7H13O3 C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC5H9O3 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 RC6H11O3 C 6H 11O 3 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C7H13OE#4 C 7H 13O 1 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 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0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C7H13O3E#6P C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C7H13O5E#4UP C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C7H13O5E#5UP C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C7H13O5E#6UP C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 ! ! Thermo ajoutée pour nouvelles espèces C7H14O3KP1 C 7H 14O 3 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H14O3KP2 C 7H 14O 3 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H14O3KP3 C 7H 14O 3 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H14O3KP4 C 7H 14O 3 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H13O2KP1 C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H13O2KP2 C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H13O2KP3 C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H13O2KP4 C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H12O2-24 C 7H 12O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H12O2-13 C 7H 12O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C7H12O2-35 C 7H 12O 2 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 !C3H7COCH2 C 5H 9O 1 G 0300.00 5000.00 1000.00 1 ! 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 !-0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 !-0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 !CH3COCH2 C 3H 5O 1 G 0300.00 5000.00 1000.00 1 ! 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 !-0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 !-0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 !C2H5COCH2 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 ! 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 !-0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 !-0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 C3H6OA C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.11412502E+02 0.49421348E-01-0.17645974E-04 0.29154572E-08-0.18414220E-12 2 -0.28964750E+05-0.29627792E+02 0.33161920E+00 0.73365703E-01-0.21685577E-04 3 -0.16159765E-07 0.10064873E-10-0.25790506E+05 0.28787834E+02 4 CH3COOH C 2H 4O 2 G 0300.00 5000.00 1000.00 1 0.75650086E+01 0.11977720E-01-0.40647528E-05 0.64806405E-09-0.39940050E-13 2 -0.55668102E+05-0.13951817E+02 0.94606799E+00 0.28488778E-01-0.17184137E-04 3 0.35030472E-08 0.32521474E-12-0.53718336E+05 0.20775890E+02 4 C2H5COOH C 3H 6O 2 G 0300.00 5000.00 1000.00 1 -0.10408817E+02 0.52352656E-01-0.24015528E-04 0.47335225E-08-0.33882245E-12 2 -0.49954820E+05 0.88854698E+02-0.43992984E+00 0.48671938E-01-0.38838010E-04 3 0.12507141E-07 0.28568093E-12-0.55210828E+05 0.28336691E+02 4 CH3CHOOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 0.14571836E+02 0.27581619E-02-0.27005032E-06 0.14527345E-10-0.31158033E-15 2 -0.30275824E+05-0.52120464E+02-0.24263744E+01 0.42354748E-01-0.32981225E-04 3 0.12000458E-07-0.18741766E-11-0.24793893E+05 0.38531178E+02 4 ! ! ZS C5H8Y2 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 C5H9O2KP 4/ 7/97 THERMC 5H 9O 1 0G 300.000 5000.000 1387.000 31 1.86104516E+01 1.87100216E-02-6.31627652E-06 9.73434030E-10-5.62316246E-14 2 -6.59575918E+03-7.05163465E+01-1.66449167E+00 6.51525448E-02-4.57159226E-05 3 1.55903830E-08-2.04144207E-12 4.10326271E+02 3.84890543E+01 4 R143C7H13Z 6/24/99 THERMC 7H 13 0 0G 300.000 5000.000 1383.000 51 2.05321062E+01 2.85988588E-02-9.64125534E-06 1.48314293E-09-8.55245930E-14 2 5.20664966E+03-7.81606882E+01-3.37870973E-01 7.22549356E-02-4.22499105E-05 3 1.14646497E-08-1.05306924E-12 1.29222803E+04 3.56636773E+01 4 C7H13OO C 6H 11O 2 G 300.00 5000.00 1391.00 1 .216615043E+02 .262498570E-01-.907088524E-05 .141783876E-08-.826433939E-13 2 -.915007553E+04-.814781346E+02 .277529293E+00 .786289898E-01-.601042683E-04 3 .248490451E-07-.430167349E-11-.183062566E+04 .327344165E+02 4 C6H12OK 2/22/96 THERMC 6H 12O 1 0G 300.000 5000.000 1384.000 51 1.93396071E+01 2.80294129E-02-9.64367685E-06 1.50309259E-09-8.74431874E-14 2 -4.34308987E+04-7.38144199E+01 1.04489132E+00 6.62869241E-02-3.94849702E-05 3 1.19083422E-08-1.47157105E-12-3.65200950E+04 2.62126637E+01 4 C6H13O2 7/19/ 0 THERMC 6H 13O 2 0G 300.000 5000.000 1390.000 61 2.28578467E+01 2.98910703E-02-1.03239520E-05 1.61313659E-09-9.40033512E-14 2 -2.67682999E+04-9.03306141E+01 5.25316289E-01 8.23287654E-02-5.89792005E-05 3 2.29248698E-08-3.78641136E-12-1.88843662E+04 2.97737842E+01 4 ! C6H12OOH C 7H 15O 2 G 0300.00 5000.00 1000.00 1 0.22452864E+02 0.35103790E-01-0.10408357E-04 0.15080913E-08-0.87054177E-13 2 -0.21550719E+05-0.78619110E+02 0.46550570E+01 0.70422314E-01-0.94121833E-05 3 -0.35176690E-07 0.18188681E-10-0.16228183E+05 0.16166502E+02 4 ! C6H11OK1 2/22/96 THRMC 6H 11O 1 0G 300.000 5000.000 1384.000 51 1.89006813E+01 2.59288818E-02-8.93525037E-06 1.39416390E-09-8.11664734E-14 2 -1.83595544E+04-6.85988070E+01 1.83079991E+00 6.16869509E-02-3.69733811E-05 3 1.12792095E-08-1.42170745E-12-1.19106373E+04 2.47213709E+01 4 C6H11OK2 2/22/96 THRMC 6H 11O 1 0G 300.000 5000.000 1365.000 51 1.92472410E+01 2.47394219E-02-8.34917480E-06 1.28606717E-09-7.42515416E-14 2 -1.98964461E+04-7.00732125E+01 2.32442247E+00 5.60360489E-02-2.62897892E-05 3 3.55349257E-09 4.62560403E-13-1.32203258E+04 2.36967419E+01 4 C6H11OK3 2/22/96 THRMC 6H 11O 1 0G 300.000 5000.000 1365.000 51 1.92472410E+01 2.47394219E-02-8.34917480E-06 1.28606717E-09-7.42515416E-14 2 -1.98964461E+04-7.00732125E+01 2.32442247E+00 5.60360489E-02-2.62897892E-05 3 3.55349257E-09 4.62560403E-13-1.32203258E+04 2.36967419E+01 4 C6H11OK4 2/22/96 THRMC 6H 11O 1 0G 300.000 5000.000 1387.000 51 1.94544114E+01 2.56278187E-02-8.86916402E-06 1.38780777E-09-8.09574343E-14 2 -2.33097365E+04-7.49578200E+01 4.64936924E-01 6.68009275E-02-4.26203243E-05 3 1.39372398E-08-1.88407814E-12-1.63159454E+04 2.82932537E+01 4 C6H11OK5 2/22/96 THERMC 6H 11O 1 0G 300.000 5000.000 1387.000 51 1.98575871E+01 2.52406370E-02-8.72522623E-06 1.36422047E-09-7.95374883E-14 2 -2.20531958E+04-7.71140999E+01 6.57240675E-01 6.91820222E-02-4.79956182E-05 3 1.78114857E-08-2.80456388E-12-1.51806661E+04 2.65180216E+01 4 ! heptanone isomers C7H14OK2 C 7H 14O 1 G 0300.00 5000.00 1000.00 1 0.14755378E+02 0.42048197E-01-0.14576512E-04 0.23592581E-08-0.14692628E-12 2 -0.43684000E+05-0.43545967E+02-0.10223068E+01 0.89759603E-01-0.67928559E-04 3 0.27902617E-07-0.43183577E-11-0.39529555E+05 0.36935452E+02 4 !C7H14OK3 C 7H 14O 1 G 0300.00 5000.00 1000.00 1 ! 0.14755378E+02 0.42048197E-01-0.14576512E-04 0.23592581E-08-0.14692628E-12 2 !-0.43684000E+05-0.43545967E+02-0.10223068E+01 0.89759603E-01-0.67928559E-04 3 ! 0.27902617E-07-0.43183577E-11-0.39529555E+05 0.36935452E+02 4 ! this is 3-hep from LLNL C7H14OK3 3/4/96 THERMC 7H 14O 1 0G 300.000 5000.000 1392.000 61 2.43139145E+01 3.09986190E-02-1.06645066E-05 1.66226165E-09-9.67097097E-14 2 -5.03935537E+04-1.03085400E+02-2.34985894E+00 9.42069281E-02-6.88140380E-05 3 2.64112105E-08-4.19878070E-12-4.11774516E+04 3.98705615E+01 4 C7H14OK4 C 7H 14O 1 G 0300.00 5000.00 1000.00 1 0.14755378E+02 0.42048197E-01-0.14576512E-04 0.23592581E-08-0.14692628E-12 2 -0.43684000E+05-0.43545967E+02-0.10223068E+01 0.89759603E-01-0.67928559E-04 3 0.27902617E-07-0.43183577E-11-0.39529555E+05 0.36935452E+02 4 CH3CHCOZ 03/03/95 THERMC 3H 4O 1 0G 300.000 5000.000 1400.00 41 1.00219123E+01 9.56966300E-03-3.26221644E-06 5.05231706E-10-2.92593257E-14 2 -1.42482738E+04-2.77829973E+01 1.48380119E+00 3.22203013E-02-2.70250033E-05 3 1.20499164E-08-2.18365931E-12-1.15276540E+04 1.71552068E+01 4 C2H5CHCOZ 9/27/95 THERMC 4H 6O 1 0G 300.000 5000.000 1400.00 21 1.34100537E+01 1.38766678E-02-4.74130143E-06 7.35504188E-10-4.26457752E-14 2 -1.83790837E+04-4.45295352E+01 2.76600655E-01 4.82966593E-02-4.02376928E-05 3 1.76564254E-08-3.14365357E-12-1.41717351E+04 2.47118671E+01 4 ! ! 2-pentanone fuel radicals C5H9OK1 2/22/96 THRMC 5H 9O 1 0G 300.000 5000.000 1381.000 41 1.58052948E+01 2.12787457E-02-7.31842496E-06 1.14049355E-09-6.63446381E-14 2 -1.42827587E+04-5.34016678E+01 2.00033269E+00 4.96074565E-02-2.87470600E-05 3 8.26666830E-09-9.51074212E-13-9.01010845E+03 2.22761791E+01 4 C5H9OK2 2/22/96 THRMC 5H 9O 1 0G 300.000 5000.000 2017.000 41 1.36994763E+01 2.33997602E-02-8.20838083E-06 1.30268499E-09-7.69151198E-14 2 -1.44773517E+04-4.04820065E+01 2.20585184E+00 4.59605697E-02-2.23175553E-05 3 4.03645332E-09-1.91585252E-14-1.02918446E+04 2.24556304E+01 4 C5H9OK3 2/22/96 THRMC 5H 9O 1 0G 300.000 5000.000 1389.000 31 1.57976789E+01 2.17091054E-02-7.46487769E-06 1.16300253E-09-6.76366022E-14 2 -1.89670489E+04-5.65047695E+01 6.36829393E-01 5.50047719E-02-3.53220538E-05 3 1.18237807E-08-1.65550023E-12-1.34221768E+04 2.57839238E+01 4 C5H9OK4 2/22/96 THERMC 5H 9O 1 0G 300.000 5000.000 1389.000 31 1.61502419E+01 2.14093466E-02-7.36059614E-06 1.14656816E-09-6.66712722E-14 2 -1.76968561E+04-5.83864884E+01 9.58299271E-01 5.68162532E-02-3.99112781E-05 3 1.52671514E-08-2.49221047E-12-1.23062238E+04 2.34112884E+01 4 ! C7H13OK3-3 3/4/96 THERMC 7H 13O 1 0G 300.000 5000.000 1392.000 61 2.38716283E+01 2.88997528E-02-9.95637975E-06 1.55335028E-09-9.04327880E-14 2 -2.53210694E+04-9.78558263E+01-1.56581379E+00 8.96020058E-02-6.62908845E-05 3 2.57733725E-08-4.14672273E-12-1.65673043E+04 3.83858873E+01 4 C7H13OK3-2 3/4/96 THRMC 7H 13O 1 0G 300.000 5000.000 1394.000 61 2.44311775E+01 2.85604759E-02-9.86991067E-06 1.54307557E-09-8.99661771E-14 2 -3.02612030E+04-1.04211609E+02-2.86500441E+00 9.45587402E-02-7.18382514E-05 3 2.84095909E-08-4.60883988E-12-2.09863386E+04 4.16255786E+01 4 C7H13OK3-1 3/4/96 THRMC 7H 13O 1 0G 300.000 5000.000 1392.000 61 2.38716283E+01 2.88997528E-02-9.95637975E-06 1.55335028E-09-9.04327880E-14 2 -2.53210694E+04-9.78558263E+01-1.56581379E+00 8.96020058E-02-6.62908845E-05 3 2.57733725E-08-4.14672273E-12-1.65673043E+04 3.83858873E+01 4 ! R144C6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2 -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4 R145C6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2 -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4 ! ! corrected thermo for the below radicals CH3COCH2 8/30/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1388.000 21 1.08892477E+01 1.11540675E-02-3.85516785E-06 6.02834048E-10-3.51533449E-14 2 -1.00741464E+04-3.18043322E+01 1.22337251E+00 3.24546742E-02-2.13542518E-05 3 6.96777735E-09-8.99160299E-13-6.59419324E+03 2.05537233E+01 4 C2H5COCH2 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1383.000 31 1.42098738E+01 1.57866459E-02-5.50529183E-06 8.65870540E-10-5.06913329E-14 2 -1.41284951E+04-4.87132911E+01 1.54013856E+00 4.39486258E-02-2.97002421E-05 3 1.05495313E-08-1.58598769E-12-9.50796505E+03 1.99706641E+01 4 C3H7COCH2 2/22/96 THERMC 5H 9O 1 0G 300.000 5000.000 1389.000 31 1.61502419E+01 2.14093466E-02-7.36059614E-06 1.14656816E-09-6.66712722E-14 2 -1.76968561E+04-5.83864884E+01 9.58299271E-01 5.68162532E-02-3.99112781E-05 3 1.52671514E-08-2.49221047E-12-1.23062238E+04 2.34112884E+01 4 END REACTIONS ! 853 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! unimolecular initiations : C7H16-1=>R19C3H7+R20C4H9 2.0E+0020 0.000 85750.3 ! UI 1 KB C7H16-1=>R11C2H5+R34C5H11 1.6E+0020 0.000 85815.5 ! UI 2 KB C7H16-1=>R4CH3+R142C6H13 3.2E+0020 0.000 87654.8 ! UI 3 KB ! bimolecular initiations : C7H16-1+O2=>R3OOH+R26C7H15 1.4E+0013 0.000 50652.5 ! BI 4 CN C7H16-1+O2=>R3OOH+R27C7H15 4.2E+0013 0.000 53033.1 ! BI 5 CN C7H16-1+O2=>R3OOH+R28C7H15 2.8E+0013 0.000 50588.2 ! BI 6 CN C7H16-1+O2=>R3OOH+R29C7H15 2.8E+0013 0.000 50652.5 ! BI 7 CN ! additions : ! additions with oxygen: R19C3H7+O2=R30C3H7O2U 9.0E+0018 -2.500 0.0 ! ADO 8 CN R20C4H9+O2=R31C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 9 CN R26C7H15+O2=R32C7H15O2U 1.8E+0019 -2.500 0.0 ! ADO 10 CN R27C7H15+O2=R33C7H15O2U 9.0E+0018 -2.500 0.0 ! ADO 11 CN R28C7H15+O2=R35C7H15O2U 1.7E+0019 -2.500 0.0 ! ADO 12 CN R29C7H15+O2=R36C7H15O2U 1.8E+0019 -2.500 0.0 ! ADO 13 CN R34C5H11+O2=R49C5H11O2U 9.0E+0018 -2.500 0.0 ! ADO 14 CN R37C3H7O2P+O2=R62C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 15 CN R38C3H7O2P+O2=R63C3H7O4UP 9.0E+0018 -2.500 0.0 ! ADO 16 CN R39C4H9O2P+O2=R64C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 17 CN R40C4H9O2P+O2=R65C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 18 CN R41C4H9O2P+O2=R66C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 19 CN R42C7H15O2P+O2=R68C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 20 CN R43C7H15O2P+O2=R69C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 21 CN R44C7H15O2P+O2=R70C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 22 CN R45C7H15O2P+O2=R73C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 23 CN R46C7H15O2P+O2=R76C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 24 CN R47C7H15O2P+O2=R77C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 25 CN R48C7H15O2P+O2=R79C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 26 CN R50C5H11+O2=R84C5H11O2U 1.7E+0019 -2.500 0.0 ! ADO 27 CN R51C7H15O2P+O2=R85C7H15O4UP 1.5E+0018 -2.500 0.0 ! ADO 28 CN R52C7H15O2P+O2=R87C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 29 CN R53C7H15O2P+O2=R88C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 30 CN R54C7H15O2P+O2=R89C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 31 CN R55C7H15O2P+O2=R92C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 32 CN R56C7H15O2P+O2=R94C7H15O4UP 9.5E+0018 -2.500 0.0 ! ADO 33 CN R57C7H15O2P+O2=R95C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 34 CN R58C7H15O2P+O2=R97C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 35 CN R59C7H15O2P+O2=R98C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 36 CN R60C7H15O2P+O2=R100C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 37 CN R61C7H15O2P+O2=R103C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 38 CN R67C4H9O2P+O2=R105C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 39 CN R71C7H15O2P+O2=R106C7H15O4UP 1.9E+0019 -2.500 0.0 ! ADO 40 CN R72C5H11O2P+O2=R107C5H11O4UP 1.5E+0018 -2.500 0.0 ! ADO 41 CN R74C7H15O2P+O2=R110C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 42 CN R75C7H15O2P+O2=R111C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 43 CN R78C7H15O2P+O2=R112C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 44 CN R80C5H11O2P+O2=R113C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 45 CN R81C5H11O2P+O2=R114C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 46 CN R82C5H11O2P+O2=R115C5H11O4UP 1.7E+0019 -2.500 0.0 ! ADO 47 CN R83C5H11O2P+O2=R116C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 48 CN R86C7H15O2P+O2=R118C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 49 CN R90C7H15O2P+O2=R119C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 50 CN R91C3H7O2P+O2=R120C3H7O4UP 1.5E+0018 -2.500 0.0 ! ADO 51 CN R93C4H9O2P+O2=R122C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 52 CN R96C5H11O2P+O2=R124C5H11O4UP 1.0E+0019 -2.500 0.0 ! ADO 53 CN R99C3H7O2P+O2=R125C3H7O4UP 1.0E+0019 -2.500 0.0 ! ADO 54 CN R101C7H15O2P+O2=R126C7H15O4UP 1.9E+0019 -2.500 0.0 ! ADO 55 CN R102C4H9O2P+O2=R127C4H9O4UP 1.5E+0018 -2.500 0.0 ! ADO 56 CN R104C5H11O2P+O2=R128C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 57 CN R108C5H11O2P+O2=R131C5H11O4UP 1.7E+0019 -2.500 0.0 ! ADO 58 CN R109C5H11O2P+O2=R132C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 59 CN R117C5H11O2P+O2=R134C5H11O4UP 1.0E+0019 -2.500 0.0 ! ADO 60 CN R130C5H11O2P+O2=R139C5H11O4UP 9.5E+0018 -2.500 0.0 ! ADO 61 CN R133C5H11O2P+O2=R140C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 62 CN R135C3H7+O2=R121C3H7O2U 1.6E+0019 -2.500 0.0 ! ADO 63 CN R136C4H9O2P+O2=R141C4H9O4UP 9.5E+0018 -2.500 0.0 ! ADO 64 CN R137C4H9+O2=R123C4H9O2U 1.7E+0019 -2.500 0.0 ! ADO 65 CN R138C5H11+O2=R129C5H11O2U 1.8E+0019 -2.500 0.0 ! ADO 66 CN ! isomerisations : R26C7H15=R27C7H15 1.7E+0009 1.000 19800.0 ! IS 67 KB R27C7H15=R29C7H15 9.9E+0007 1.000 12000.0 ! IS 68 KB R27C7H15=R28C7H15 1.7E+0007 1.000 17400.0 ! IS 69 KB R28C7H15=R29C7H15 5.7E+0008 1.000 17300.0 ! IS 70 KB R30C3H7O2U=R37C3H7O2P 3.3E+0009 1.000 32500.0 ! IS 71 KB R30C3H7O2U=R38C3H7O2P 8.6E+0008 1.000 28500.0 ! IS 72 KB R31C4H9O2U=R39C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 73 KB R31C4H9O2U=R40C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 74 KB R31C4H9O2U=R41C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 75 KB R32C7H15O2U=R42C7H15O2P 6.7E+0009 1.000 32500.0 ! IS 76 KB R32C7H15O2U=R43C7H15O2P 1.1E+0009 1.000 25500.0 ! IS 77 KB R32C7H15O2U=R44C7H15O2P 3.0E+0008 1.000 25000.0 ! IS 78 KB R33C7H15O2U=R45C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 79 KB R33C7H15O2U=R46C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 80 KB R33C7H15O2U=R47C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 81 KB R33C7H15O2U=R48C7H15O2P 1.7E+0007 1.000 21000.0 ! IS 82 KB R34C5H11=R50C5H11 5.7E+0008 1.000 17300.0 ! IS 83 KB R35C7H15O2U=R51C7H15O2P 5.0E+0009 1.000 35500.0 ! IS 84 KB R35C7H15O2U=R52C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 85 KB R35C7H15O2U=R53C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 86 KB R35C7H15O2U=R54C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 87 KB R35C7H15O2U=R55C7H15O2P 1.7E+0007 1.000 21000.0 ! IS 88 KB R36C7H15O2U=R56C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 89 KB R36C7H15O2U=R57C7H15O2P 8.6E+0008 1.000 28500.0 ! IS 90 KB R36C7H15O2U=R58C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 91 KB R36C7H15O2U=R59C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 92 KB R36C7H15O2U=R60C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 93 KB R36C7H15O2U=R61C7H15O2P 2.5E+0007 1.000 24000.0 ! IS 94 KB R41C4H9O2P=R67C4H9O2P 5.7E+0008 1.000 15300.0 ! IS 95 KB R42C7H15O2P=R43C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 96 KB R42C7H15O2P=R44C7H15O2P 1.5E+0008 1.000 14500.0 ! IS 97 KB R43C7H15O2P=R44C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 98 KB R44C7H15O2P=R71C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 99 KB R45C7H15O2P=R48C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 100 KB R45C7H15O2P=R74C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 101 KB R45C7H15O2P=R75C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 102 KB R46C7H15O2P=R74C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 103 KB R46C7H15O2P=R75C7H15O2P 1.5E+0008 1.000 14500.0 ! IS 104 KB R47C7H15O2P=R75C7H15O2P 8.6E+0008 1.000 19800.0 ! IS 105 KB R47C7H15O2P=R78C7H15O2P 5.7E+0008 1.000 15300.0 ! IS 106 KB R48C7H15O2P=R78C7H15O2P 9.9E+0007 1.000 10000.0 ! IS 107 KB R49C5H11O2U=R80C5H11O2P 3.3E+0009 1.000 32500.0 ! IS 108 KB R49C5H11O2U=R81C5H11O2P 5.7E+0008 1.000 25500.0 ! IS 109 KB R49C5H11O2U=R82C5H11O2P 9.9E+0007 1.000 22000.0 ! IS 110 KB R49C5H11O2U=R83C5H11O2P 2.5E+0007 1.000 24000.0 ! IS 111 KB R51C7H15O2P=R53C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 112 KB R51C7H15O2P=R54C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 113 KB R51C7H15O2P=R55C7H15O2P 1.7E+0007 1.000 17400.0 ! IS 114 KB R51C7H15O2P=R86C7H15O2P 4.4E+0006 1.000 23400.0 ! IS 115 KB R52C7H15O2P=R55C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 116 KB R52C7H15O2P=R86C7H15O2P 1.5E+0008 1.000 14500.0 ! IS 117 KB R53C7H15O2P=R86C7H15O2P 8.6E+0008 1.000 19800.0 ! IS 118 KB !R54C7H15O2P=R90C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 119 KB R55C7H15O2P=R90C7H15O2P 4.9E+0007 1.000 8000.0 ! IS 120 KB R56C7H15O2P=R59C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 121 KB R56C7H15O2P=R60C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 122 KB R56C7H15O2P=R61C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 123 KB R57C7H15O2P=R58C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 124 KB R57C7H15O2P=R59C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 125 KB R57C7H15O2P=R60C7H15O2P 1.7E+0007 1.000 17400.0 ! IS 126 KB R57C7H15O2P=R61C7H15O2P 4.4E+0006 1.000 23400.0 ! IS 127 KB R58C7H15O2P=R61C7H15O2P 8.6E+0008 1.000 19800.0 ! IS 128 KB !R60C7H15O2P=R101C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 129 KB R61C7H15O2P=R101C7H15O2P 4.9E+0007 1.000 8000.0 ! IS 130 KB R84C5H11O2U=R72C5H11O2P 5.0E+0009 1.000 33500.0 ! IS 131 KB R72C5H11O2P=R108C5H11O2P 5.7E+0008 1.000 17300.0 ! IS 132 KB R72C5H11O2P=R109C5H11O2P 1.5E+0008 1.000 14500.0 ! IS 133 KB R74C7H15O2P=R78C7H15O2P 1.7E+0007 1.000 15400.0 ! IS 134 KB R75C7H15O2P=R78C7H15O2P 2.9E+0006 1.000 18900.0 ! IS 135 KB R80C5H11O2P=R83C5H11O2P 8.6E+0008 1.000 19800.0 ! IS 136 KB R82C5H11O2P=R96C5H11O2P 5.7E+0008 1.000 15300.0 ! IS 137 KB R83C5H11O2P=R96C5H11O2P 9.9E+0007 1.000 10000.0 ! IS 138 KB R84C5H11O2U=R117C5H11O2P 3.3E+0009 1.000 32500.0 ! IS 139 KB R84C5H11O2U=R108C5H11O2P 5.7E+0008 1.000 25500.0 ! IS 140 KB R84C5H11O2U=R109C5H11O2P 1.5E+0008 1.000 25000.0 ! IS 141 KB R86C7H15O2P=R90C7H15O2P 8.5E+0006 1.000 13400.0 ! IS 142 KB R121C3H7O2U=R91C3H7O2P 1.0E+0010 1.000 33500.0 ! IS 143 KB R123C4H9O2U=R93C4H9O2P 8.6E+0008 1.000 26500.0 ! IS 144 KB R93C4H9O2P=R102C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 145 KB R123C4H9O2U=R102C4H9O2P 5.0E+0009 1.000 33500.0 ! IS 146 KB R129C5H11O2U=R104C5H11O2P 1.7E+0009 1.000 26500.0 ! IS 147 KB R104C5H11O2P=R130C5H11O2P 5.7E+0008 1.000 17300.0 ! IS 148 KB R109C5H11O2P=R133C5H11O2P 2.9E+0008 1.000 13300.0 ! IS 149 KB R123C4H9O2U=R136C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 150 KB R129C5H11O2U=R130C5H11O2P 6.7E+0009 1.000 32500.0 ! IS 151 KB ! Decomposition of OOQOOH into branching agents: R62C3H7O4UP=>R2OH+C3H6O3KP 5.0E+0009 1.000 35500.0 ! 152 KB DUPLICATE R62C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 30500.0 ! 153 KB DUPLICATE R63C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 154 KB DUPLICATE R63C3H7O4UP=>R2OH+C3H6O3KP 1.9E+0010 1.000 23500.0 ! 155 KB DUPLICATE R64C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 30500.0 ! 156 KB DUPLICATE R64C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 157 KB DUPLICATE R64C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 158 KB DUPLICATE R65C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 159 KB DUPLICATE R65C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 160 KB DUPLICATE R65C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 23500.0 ! 161 KB DUPLICATE R66C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 162 KB DUPLICATE R66C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 25500.0 ! 163 KB DUPLICATE R66C4H9O4UP=>R2OH+C4H8O3KP 1.9E+0010 1.000 20000.0 ! 164 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 165 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 166 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 167 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 168 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 169 KB DUPLICATE R68C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 170 KB DUPLICATE !R69C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 171 KB ! DUPLICATE !R69C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 172 KB ! DUPLICATE !R69C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 173 KB ! DUPLICATE !R69C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 174 KB ! DUPLICATE !R69C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 175 KB ! DUPLICATE R70C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 176 KB DUPLICATE R70C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 177 KB DUPLICATE R70C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 178 KB DUPLICATE R70C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 179 KB DUPLICATE R73C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 30500.0 ! 180 KB DUPLICATE R73C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 181 KB DUPLICATE R73C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 182 KB DUPLICATE R73C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 183 KB DUPLICATE R73C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 184 KB DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 185 KB ! DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 23500.0 ! 186 KB ! DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 187 KB ! DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 188 KB ! DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 189 KB ! DUPLICATE !R76C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 190 KB ! DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 191 KB DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 192 KB DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 193 KB DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 194 KB DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 195 KB DUPLICATE R77C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 20000.0 ! 196 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 197 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 198 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 199 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 200 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 201 KB DUPLICATE R79C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 19000.0 ! 202 KB DUPLICATE R85C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 203 KB DUPLICATE R85C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 204 KB DUPLICATE R85C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 205 KB DUPLICATE R85C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 206 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 207 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 208 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 209 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 210 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 211 KB DUPLICATE R87C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 212 KB DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 213 KB ! DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 214 KB ! DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 215 KB ! DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 216 KB ! DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 217 KB ! DUPLICATE !R88C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 218 KB ! DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 219 KB DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 220 KB DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 221 KB DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 222 KB DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 223 KB DUPLICATE R89C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 224 KB DUPLICATE R92C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 225 KB DUPLICATE R92C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 226 KB DUPLICATE R92C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 227 KB DUPLICATE R92C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 22000.0 ! 228 KB DUPLICATE R92C7H15O4UP=>R2OH+C7H14O3KP 9.7E+0009 1.000 16000.0 ! 229 KB DUPLICATE R94C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 230 KB DUPLICATE R94C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 231 KB DUPLICATE R94C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 232 KB DUPLICATE R94C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 233 KB DUPLICATE R94C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 234 KB DUPLICATE R95C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 235 KB DUPLICATE R95C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 236 KB DUPLICATE R95C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 237 KB DUPLICATE R95C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 238 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 239 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 240 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 241 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 242 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 243 KB DUPLICATE R97C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 244 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 245 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 246 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 247 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 9.7E+0009 1.000 20500.0 ! 248 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 22000.0 ! 249 KB DUPLICATE R98C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 24000.0 ! 250 KB DUPLICATE R100C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 251 KB DUPLICATE R100C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 252 KB DUPLICATE R100C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 253 KB DUPLICATE R100C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 254 KB DUPLICATE R100C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 255 KB DUPLICATE R103C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 256 KB DUPLICATE R103C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 257 KB DUPLICATE R103C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 258 KB DUPLICATE R103C7H15O4UP=>R2OH+C7H14O3KP 8.5E+0006 1.000 16000.0 ! 259 KB DUPLICATE R105C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 260 KB DUPLICATE R105C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 261 KB DUPLICATE R105C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 262 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 6.7E+0009 1.000 32500.0 ! 263 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 1.1E+0009 1.000 25500.0 ! 264 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 3.0E+0008 1.000 25000.0 ! 265 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 6.7E+0009 1.000 32500.0 ! 266 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 1.1E+0009 1.000 25500.0 ! 267 KB DUPLICATE R106C7H15O4UP=>R2OH+C7H14O3KP 3.0E+0008 1.000 25000.0 ! 268 KB DUPLICATE R107C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 269 KB DUPLICATE R107C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 270 KB DUPLICATE R107C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 271 KB DUPLICATE R107C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 272 KB DUPLICATE R110C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 273 KB DUPLICATE R110C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 274 KB DUPLICATE R110C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 275 KB DUPLICATE R110C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 276 KB DUPLICATE R110C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 277 KB DUPLICATE R111C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 278 KB DUPLICATE R111C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 279 KB DUPLICATE R111C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 280 KB DUPLICATE R111C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 21000.0 ! 281 KB DUPLICATE R112C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 282 KB DUPLICATE R112C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 283 KB DUPLICATE R112C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 284 KB DUPLICATE R112C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 285 KB DUPLICATE R113C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 30500.0 ! 286 KB DUPLICATE R113C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 287 KB DUPLICATE R113C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 288 KB DUPLICATE R113C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 289 KB DUPLICATE R114C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 290 KB DUPLICATE R114C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 291 KB DUPLICATE R114C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 292 KB DUPLICATE R114C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 23500.0 ! 293 KB DUPLICATE R115C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 294 KB DUPLICATE R115C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 295 KB DUPLICATE R115C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 296 KB DUPLICATE R115C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 20000.0 ! 297 KB DUPLICATE R116C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 298 KB DUPLICATE R116C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 299 KB DUPLICATE R116C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 22000.0 ! 300 KB DUPLICATE R116C5H11O4UP=>R2OH+C5H10O3KP 1.9E+0010 1.000 19000.0 ! 301 KB DUPLICATE R118C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 302 KB DUPLICATE R118C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 303 KB DUPLICATE R118C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 304 KB DUPLICATE R118C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 305 KB DUPLICATE R119C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 306 KB DUPLICATE R119C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 307 KB DUPLICATE R119C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 308 KB DUPLICATE R119C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 309 KB DUPLICATE R119C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 310 KB DUPLICATE R120C3H7O4UP=>R2OH+C3H6O3KP 1.7E+0009 1.000 27500.0 ! 311 KB DUPLICATE R120C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 312 KB DUPLICATE R122C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 313 KB DUPLICATE R122C4H9O4UP=>R2OH+C4H8O3KP 2.9E+0008 1.000 20500.0 ! 314 KB DUPLICATE R122C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 315 KB DUPLICATE R124C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 316 KB DUPLICATE R124C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 317 KB DUPLICATE R124C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 318 KB DUPLICATE R124C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 319 KB DUPLICATE R125C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 320 KB DUPLICATE R125C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 321 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 322 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 323 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 324 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 325 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 326 KB DUPLICATE R126C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 327 KB DUPLICATE R127C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 328 KB DUPLICATE R127C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 329 KB DUPLICATE R127C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 330 KB DUPLICATE R128C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 331 KB DUPLICATE R128C5H11O4UP=>R2OH+C5H10O3KP 2.9E+0008 1.000 20500.0 ! 332 KB DUPLICATE R128C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 333 KB DUPLICATE R128C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 334 KB DUPLICATE R131C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 335 KB DUPLICATE R131C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 336 KB DUPLICATE R131C5H11O4UP=>R2OH+C5H10O3KP 9.7E+0009 1.000 20500.0 ! 337 KB DUPLICATE R131C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 25000.0 ! 338 KB DUPLICATE R132C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 339 KB DUPLICATE R132C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 340 KB DUPLICATE R132C5H11O4UP=>R2OH+C5H10O3KP 4.9E+0007 1.000 17000.0 ! 341 KB DUPLICATE R132C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 342 KB DUPLICATE R134C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 343 KB DUPLICATE R134C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 344 KB DUPLICATE R134C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 345 KB DUPLICATE R134C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 346 KB DUPLICATE R139C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 347 KB DUPLICATE R139C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 348 KB DUPLICATE R139C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 349 KB DUPLICATE R139C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 350 KB DUPLICATE R140C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 351 KB DUPLICATE R140C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 352 KB DUPLICATE R140C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 353 KB DUPLICATE R140C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 354 KB DUPLICATE R141C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 355 KB DUPLICATE R141C4H9O4UP=>R2OH+C4H8O3KP 9.7E+0009 1.000 27500.0 ! 356 KB DUPLICATE R141C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 28500.0 ! 357 KB DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 358 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 359 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 360 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 361 CN R26C7H15=>R11C2H5+C5H10Z 4.0E+0013 0.000 28700.0 ! DE 362 CW R26C7H15=>R1H+M30C7H14Z 6.0E+0013 0.000 38000.0 ! DE 363 CN R27C7H15=>R34C5H11+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 364 CW R27C7H15=>R1H+M31C7H14Z 3.0E+0013 0.000 38000.0 ! DE 365 CN R28C7H15=>R20C4H9+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 366 CW R28C7H15=>R1H+M32C7H14Z 3.0E+0013 0.000 38000.0 ! DE 367 CN R28C7H15=>R1H+M31C7H14Z 3.0E+0013 0.000 39000.0 ! DE 368 CN R29C7H15=>R19C3H7+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 369 CW R29C7H15=>R1H+M30C7H14Z 3.0E+0013 0.000 38000.0 ! DE 370 CN R29C7H15=>R1H+M32C7H14Z 3.0E+0013 0.000 38000.0 ! DE 371 CN R29C7H15=>R4CH3+C6H12Z 2.0E+0013 0.000 31000.0 ! DE 372 CN R34C5H11=>R19C3H7+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 373 CW R34C5H11=>R1H+C5H10Z 3.0E+0013 0.000 38000.0 ! DE 374 CN R37C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 375 CR R39C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 376 CR R39C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 377 CN R41C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 378 CW R42C7H15O2P=>R3OOH+M30C7H14Z 8.5E+0012 0.000 26000.0 ! DE 379 CR R42C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 380 CW R42C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 381 CN R43C7H15O2P=>R67C4H9O2P+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 382 R44C7H15O2P=>R72C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 383 CW R45C7H15O2P=>R3OOH+M31C7H14Z 8.5E+0012 0.000 26000.0 ! DE 384 CR R45C7H15O2P=>R20C4H9+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 385 CW R46C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 386 CW R47C7H15O2P=>R16C2H4OOH+C5H10Z 2.0E+0013 0.000 28700.0 ! DE 387 CW R47C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 388 CW R48C7H15O2P=>R38C3H7O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 389 CW R48C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 390 CN R50C5H11=>R11C2H5+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 391 CW R50C5H11=>R1H+C5H10Z 3.0E+0013 0.000 39000.0 ! DE 392 CN R50C5H11=>R1H+C5H10Y 3.0E+0013 0.000 38000.0 ! DE 393 CN R51C7H15O2P=>R3OOH+M31C7H14Z 8.5E+0012 0.000 26000.0 ! DE 394 CR R52C7H15O2P=>R3OOH+M32C7H14Z 8.5E+0012 0.000 26000.0 ! DE 395 CR R52C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 396 CW R52C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 397 CN R53C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 398 CW R54C7H15O2P=>R91C3H7O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 399 CW R54C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 400 CN R55C7H15O2P=>R93C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 401 CW R56C7H15O2P=>R3OOH+M32C7H14Z 8.5E+0012 0.000 26000.0 ! DE 402 CR R56C7H15O2P=>R20C4H9+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 403 CW R57C7H15O2P=>R96C5H11O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 404 R58C7H15O2P=>R3OOH+M30C7H14Z 8.5E+0012 0.000 26000.0 ! DE 405 CR R58C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 406 CW DUPLICATE R58C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 407 CW DUPLICATE R59C7H15O2P=>R99C3H7O2P+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 408 R59C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 409 CN R60C7H15O2P=>R102C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 410 CW R61C7H15O2P=>R104C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 411 CW R67C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 412 CW R71C7H15O2P=>R11C2H5+C5H10O2PZ 4.0E+0013 0.000 28700.0 ! DE 413 CW !R71C7H15O2P=>R2OH+C7H14OK 2.0E+0009 0.000 7500.0 ! DE 414 CW R72C5H11O2P=>R3OOH+C5H10Z 8.5E+0012 0.000 26000.0 ! DE 415 CR R74C7H15O2P=>R41C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 416 CW R75C7H15O2P=>R83C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 417 CW R78C7H15O2P=>R2OH+C7H14OA 1.0E+0009 0.000 7500.0 ! DE 418 CW R80C5H11O2P=>R3OOH+C5H10Z 8.5E+0012 0.000 26000.0 ! DE 419 CR R80C5H11O2P=>R11C2H5+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 420 CW R81C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 421 CN R82C5H11O2P=>R16C2H4OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 422 CW R83C5H11O2P=>R38C3H7O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 423 CW R86C7H15O2P=>R109C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 424 CW !R90C7H15O2P=>R2OH+C7H14OK 1.0E+0009 0.000 7500.0 ! DE 425 CW R90C7H15O2P=>R20C4H9+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 426 CW R91C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 427 CR R96C5H11O2P=>R2OH+C5H10OA 1.0E+0009 0.000 7500.0 ! DE 428 CW R99C3H7O2P=>R2OH+C2H5CHO 1.0E+0009 0.000 7500.0 ! DE 429 CW R101C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 430 CN !R101C7H15O2P=>R2OH+C7H14OK 1.0E+0009 0.000 7500.0 ! DE 431 CW R101C7H15O2P=>R19C3H7+C4H8O2PY 2.0E+0013 0.000 28700.0 ! DE 432 CW R102C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 433 CR R104C5H11O2P=>R99C3H7O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 434 R109C5H11O2P=>R91C3H7O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 435 CW R117C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 436 CN DUPLICATE R117C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 437 CN DUPLICATE R117C5H11O2P=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 438 CR R130C5H11O2P=>R11C2H5+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 439 CW R130C5H11O2P=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 440 CR R133C5H11O2P=>R11C2H5+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 441 CW R133C5H11O2P=>R2OH+C5H10OK 1.0E+0009 0.000 7500.0 ! DE 442 CW R135C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 443 CN R136C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 444 CR R136C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 445 CN R137C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 446 CN R137C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 447 CN DUPLICATE R137C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 448 CN DUPLICATE R138C5H11=>R4CH3+C4H8Y 4.0E+0013 0.000 31000.0 ! DE 449 CN R138C5H11=>R1H+C5H10Y 6.0E+0013 0.000 38000.0 ! DE 450 CN R142C6H13=>R20C4H9+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 451 CW R142C6H13=>R1H+C6H12Z 3.0E+0013 0.000 38000.0 ! DE 452 CN R38C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 453 CW R40C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 454 CW R46C7H15O2P=>R2OH+HCHO+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 455 CW R53C7H15O2P=>R2OH+CH3CHO+C5H10Z 2.0E+0013 0.000 27700.0 ! DE 456 R81C5H11O2P=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 457 CW R93C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 458 R108C5H11O2P=>R2OH+CH3CHO+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 459 R51C7H15O2P=>R2OH+R13CH2CHO+R34C5H11 2.0E+0013 0.000 28700.0 ! DE 460 CW R67C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 461 CW R72C5H11O2P=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 462 CW R78C7H15O2P=>R2OH+R13CH2CHO+R34C5H11 2.0E+0013 0.000 28700.0 ! DE 463 CW R91C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 464 CN R96C5H11O2P=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 465 CW R99C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 466 CN R102C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 467 CW ! decomposition of R(.)CO free radicals ! decomposition to o-rings : R37C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 468 CR R38C3H7O2P=>R2OH+C3H6OE#4 9.2E+0010 0.000 16600.0 ! OR 469 CR R39C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 470 CR R40C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 471 CR R41C4H9O2P=>R2OH+C4H8OE#5 3.6E+0009 0.000 7000.0 ! OR 472 CR R42C7H15O2P=>R2OH+M7C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 473 CR R43C7H15O2P=>R2OH+M8C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 474 CR R44C7H15O2P=>R2OH+M9C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 475 CR R45C7H15O2P=>R2OH+M10C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 476 CR R46C7H15O2P=>R2OH+M11C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 477 CR R47C7H15O2P=>R2OH+M9C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 478 CR R48C7H15O2P=>R2OH+M12C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 479 CR R51C7H15O2P=>R2OH+M10C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 480 CR R52C7H15O2P=>R2OH+M13C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 481 CR R53C7H15O2P=>R2OH+M8C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 482 CR R54C7H15O2P=>R2OH+M14C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 483 CR R55C7H15O2P=>R2OH+M15C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 484 CR R56C7H15O2P=>R2OH+M13C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 485 CR R57C7H15O2P=>R2OH+M11C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 486 CR R58C7H15O2P=>R2OH+M7C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 487 CR CR R59C7H15O2P=>R2OH+M16C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 488 CR R60C7H15O2P=>R2OH+M14C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 489 CR R61C7H15O2P=>R2OH+M12C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 490 CR R72C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 491 CR R80C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 492 CR R81C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 493 CR R82C5H11O2P=>R2OH+C5H10OE#5 3.6E+0009 0.000 7000.0 ! OR 494 CR R83C5H11O2P=>R2OH+C5H10OE#6 1.7E+0008 0.000 1950.0 ! OR 495 CR R91C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 496 CR R93C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 497 CR R102C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 498 CR R104C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 499 CR R108C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 500 CR R109C5H11O2P=>R2OH+C5H10OE#5 3.6E+0009 0.000 7000.0 ! OR 501 CR R117C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 502 CR R130C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 503 CR R136C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 504 CR ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 505 CW R20C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 506 CW R26C7H15+O2=>M30C7H14Z+R3OOH 3.9E+0012 0.000 5000.0 ! OX 507 CN R27C7H15+O2=>M31C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 508 CN R28C7H15+O2=>M32C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 509 CN R28C7H15+O2=>M31C7H14Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 510 CN R29C7H15+O2=>M30C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 511 CN R29C7H15+O2=>M32C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 512 CN R34C5H11+O2=>C5H10Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 513 CN R50C5H11+O2=>C5H10Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 514 CN R50C5H11+O2=>C5H10Y+R3OOH 1.9E+0012 0.000 5000.0 ! OX 515 CN R135C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 516 CW R137C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 517 CW DUPLICATE R137C4H9+O2=>C4H8Y+R3OOH 5.3E+0011 0.000 5000.0 ! OX 518 CW DUPLICATE R138C5H11+O2=>C5H10Y+R3OOH 3.9E+0012 0.000 5000.0 ! OX 519 CN R142C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 520 CN ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C7H16-1=>R2OH+R26C7H15 2.6E+0013 0.000 5200.0 ! ME 521 CW B1O+C7H16-1=>R2OH+R27C7H15 1.0E+0014 0.000 7850.0 ! ME 522 CW B1O+C7H16-1=>R2OH+R28C7H15 5.2E+0013 0.000 5200.0 ! ME 523 CW B1O+C7H16-1=>R2OH+R29C7H15 5.2E+0013 0.000 5200.0 ! ME 524 CW C7H16-1+R1H=>H2+R26C7H15 9.0E+0006 2.000 5000.0 ! ME 525 CW C7H16-1+R1H=>H2+R27C7H15 5.7E+0007 2.000 7700.0 ! ME 526 CW C7H16-1+R1H=>H2+R28C7H15 1.8E+0007 2.000 5000.0 ! ME 527 CW C7H16-1+R1H=>H2+R29C7H15 1.8E+0007 2.000 5000.0 ! ME 528 CW C7H16-1+R2OH=>H2O+R26C7H15 2.6E+0006 2.000 -765.0 ! ME 529 CW C7H16-1+R2OH=>H2O+R27C7H15 5.4E+0006 2.000 450.0 ! ME 530 CW C7H16-1+R2OH=>H2O+R28C7H15 5.2E+0006 2.000 -765.0 ! ME 531 CW C7H16-1+R2OH=>H2O+R29C7H15 5.2E+0006 2.000 -765.0 ! ME 532 CW C7H16-1+R3OOH=>H2O2+R26C7H15 4.0E+0011 0.000 15500.0 ! ME 533 CN C7H16-1+R3OOH=>H2O2+R27C7H15 1.2E+0012 0.000 17000.0 ! ME 534 CN C7H16-1+R3OOH=>H2O2+R28C7H15 8.0E+0011 0.000 15500.0 ! ME 535 CN C7H16-1+R3OOH=>H2O2+R29C7H15 8.0E+0011 0.000 15500.0 ! ME 536 CN C7H16-1+R4CH3=>CH4+R26C7H15 2.0E+0011 0.000 9600.0 ! ME 537 CN C7H16-1+R4CH3=>CH4+R27C7H15 6.0E-0001 4.000 8200.0 ! ME 538 CN C7H16-1+R4CH3=>CH4+R28C7H15 4.0E+0011 0.000 9600.0 ! ME 539 CN C7H16-1+R4CH3=>CH4+R29C7H15 4.0E+0011 0.000 9600.0 ! ME 540 CN C7H16-1+R5CHO=>HCHO+R26C7H15 1.0E+0007 1.900 17000.0 ! ME 541 CN C7H16-1+R5CHO=>HCHO+R27C7H15 2.0E+0005 2.500 18500.0 ! ME 542 CN C7H16-1+R5CHO=>HCHO+R28C7H15 2.2E+0007 1.900 17000.0 ! ME 543 CN C7H16-1+R5CHO=>HCHO+R29C7H15 2.2E+0007 1.900 17000.0 ! ME 544 CN C7H16-1+R6CH2OH=>CH3OH+R26C7H15 6.0E+0001 2.950 12000.0 ! ME 545 CN C7H16-1+R6CH2OH=>CH3OH+R27C7H15 2.0E+0002 2.950 14000.0 ! ME 546 CN C7H16-1+R6CH2OH=>CH3OH+R28C7H15 1.2E+0002 2.950 12000.0 ! ME 547 CN C7H16-1+R6CH2OH=>CH3OH+R29C7H15 1.2E+0002 2.950 12000.0 ! ME 548 CN C7H16-1+R7CH3O=>CH3OH+R26C7H15 1.5E+0011 0.000 4500.0 ! ME 549 CN C7H16-1+R7CH3O=>CH3OH+R27C7H15 3.2E+0011 0.000 7300.0 ! ME 550 CN C7H16-1+R7CH3O=>CH3OH+R28C7H15 2.9E+0011 0.000 4500.0 ! ME 551 CN C7H16-1+R7CH3O=>CH3OH+R29C7H15 2.9E+0011 0.000 4500.0 ! ME 552 CN C7H16-1+R8CH3OO=>CH3OOH+R26C7H15 3.0E+0012 0.000 17500.0 ! ME 553 CN C7H16-1+R8CH3OO=>CH3OOH+R27C7H15 1.2E+0013 0.000 20000.0 ! ME 554 CN C7H16-1+R8CH3OO=>CH3OOH+R28C7H15 6.0E+0012 0.000 17500.0 ! ME 555 CN C7H16-1+R8CH3OO=>CH3OOH+R29C7H15 6.0E+0012 0.000 17500.0 ! ME 556 CN C7H16-1+R11C2H5=>C2H6+R26C7H15 2.0E+0011 0.000 11000.0 ! ME 557 CN C7H16-1+R11C2H5=>C2H6+R27C7H15 6.0E+0011 0.000 13500.0 ! ME 558 CR C7H16-1+R11C2H5=>C2H6+R28C7H15 4.0E+0011 0.000 11000.0 ! ME 559 CN C7H16-1+R11C2H5=>C2H6+R29C7H15 4.0E+0011 0.000 11000.0 ! ME 560 CN C7H16-1+R32C7H15O2U=>C7H16O2P+R26C7H15 3.0E+0012 0.000 17500.0 ! ME 561 CN C7H16-1+R32C7H15O2U=>C7H16O2P+R27C7H15 1.2E+0013 0.000 20000.0 ! ME 562 CN C7H16-1+R32C7H15O2U=>C7H16O2P+R28C7H15 6.0E+0012 0.000 17500.0 ! ME 563 CN C7H16-1+R32C7H15O2U=>C7H16O2P+R29C7H15 6.0E+0012 0.000 17500.0 ! ME 564 CN C7H16-1+R33C7H15O2U=>C7H16O2P+R26C7H15 3.0E+0012 0.000 17500.0 ! ME 565 CN C7H16-1+R33C7H15O2U=>C7H16O2P+R27C7H15 1.2E+0013 0.000 20000.0 ! ME 566 CN C7H16-1+R33C7H15O2U=>C7H16O2P+R28C7H15 6.0E+0012 0.000 17500.0 ! ME 567 CN C7H16-1+R33C7H15O2U=>C7H16O2P+R29C7H15 6.0E+0012 0.000 17500.0 ! ME 568 CN C7H16-1+R35C7H15O2U=>C7H16O2P+R26C7H15 3.0E+0012 0.000 17500.0 ! ME 569 CN C7H16-1+R35C7H15O2U=>C7H16O2P+R27C7H15 1.2E+0013 0.000 20000.0 ! ME 570 CN C7H16-1+R35C7H15O2U=>C7H16O2P+R28C7H15 6.0E+0012 0.000 17500.0 ! ME 571 CN C7H16-1+R35C7H15O2U=>C7H16O2P+R29C7H15 6.0E+0012 0.000 17500.0 ! ME 572 CN C7H16-1+R36C7H15O2U=>C7H16O2P+R26C7H15 3.0E+0012 0.000 17500.0 ! ME 573 CN C7H16-1+R36C7H15O2U=>C7H16O2P+R27C7H15 1.2E+0013 0.000 20000.0 ! ME 574 CN C7H16-1+R36C7H15O2U=>C7H16O2P+R28C7H15 6.0E+0012 0.000 17500.0 ! ME 575 CN C7H16-1+R36C7H15O2U=>C7H16O2P+R29C7H15 6.0E+0012 0.000 17500.0 ! ME 576 CN C7H16-1+R135C3H7=>C3H8+R26C7H15 2.8E-0003 4.200 8000.0 ! ME 577 CN C7H16-1+R135C3H7=>C3H8+R27C7H15 8.4E-0003 4.200 8700.0 ! ME 578 CN C7H16-1+R135C3H7=>C3H8+R28C7H15 5.6E-0003 4.200 8000.0 ! ME 579 CN C7H16-1+R135C3H7=>C3H8+R29C7H15 5.6E-0003 4.200 8000.0 ! ME 580 CN ! combinations : R1H+R135C3H7=>C3H8 0.0E+0000 0.000 0.0 ! CO 581 KB R2OH+R135C3H7=>C3H7OH 0.0E+0000 0.000 0.0 ! CO 582 KB R3OOH+R135C3H7=>C3H8O2P 0.0E+0000 0.000 0.0 ! CO 583 KB R4CH3+R135C3H7=>C4H10 0.0E+0000 0.000 0.0 ! CO 584 KB R5CHO+R135C3H7=>C4H8OA 0.0E+0000 0.000 0.0 ! CO 585 KB R6CH2OH+R135C3H7=>C4H10OL 0.0E+0000 0.000 0.0 ! CO 586 KB R11C2H5+R135C3H7=>C5H12 0.0E+0000 0.000 0.0 ! CO 587 KB R135C3H7+R135C3H7=>C6H14 0.0E+0000 0.000 0.0 ! CO 588 KB ! dismutations : R30C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 589 CN R31C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 590 CN R32C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 591 CN R33C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 592 CN R35C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 593 CN R36C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 594 CN R49C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 595 CN R84C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 596 CN R121C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 597 CN R123C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 598 CN R129C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 599 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C7H16O2P=>R2OH+R20C4H9+C2H5CHO 1.5E+0016 0.000 43000.0 ! DHP 600 C3H6O2PZ=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 601 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 602 C6H12O2PZ=>R2OH+R19C3H7+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 603 C5H10O2PZ=>R2OH+R11C2H5+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 604 C3H6O2PY=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 605 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 606 C3H8O2P=>R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DHP 607 C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 608 C5H12O2P=>R2OH+R19C3H7+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 609 C5H10O2PY=>R2OH+R11C2H5+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 610 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 1.5E+0016 0.000 43000.0 ! DKP 611 C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 612 C7H14O3KP=>B2CO+R2OH+R19C3H7+C2H5CHO 1.5E+0016 0.000 43000.0 ! DKP 613 C5H10O3KP=>B2CO+R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DKP 614 ! Aldohydroperoxide decomposition ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 615 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 616 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 617 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 618 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 619 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 620 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 621 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 622 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 623 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 624 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 625 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 626 DUPLICATE C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 627 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 628 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 629 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 630 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 631 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 632 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 633 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 634 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 635 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 636 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 637 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 638 DUPLICATE C5H12+R1H=>H2+R34C5H11 5.7E+0007 2.000 7700.0 ! MH 639 DUPLICATE C5H12+R1H=>H2+R34C5H11 2.7E+0007 2.000 5000.0 ! MH 640 DUPLICATE C5H12+R2OH=>H2O+R34C5H11 5.4E+0006 2.000 450.0 ! MH 641 DUPLICATE C5H12+R2OH=>H2O+R34C5H11 7.8E+0006 2.000 -765.0 ! MH 642 DUPLICATE C5H12+R3OOH=>H2O2+R34C5H11 1.2E+0012 0.000 17000.0 ! MH 643 DUPLICATE C5H12+R3OOH=>H2O2+R34C5H11 1.2E+0012 0.000 15500.0 ! MH 644 DUPLICATE C5H12+R4CH3=>CH4+R34C5H11 6.0E-0001 4.000 8200.0 ! MH 645 DUPLICATE C5H12+R4CH3=>CH4+R34C5H11 6.0E+0011 0.000 9600.0 ! MH 646 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R34C5H11 1.2E+0013 0.000 20000.0 ! MH 647 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R34C5H11 9.0E+0012 0.000 17500.0 ! MH 648 DUPLICATE C5H12+R11C2H5=>C2H6+R34C5H11 6.0E+0011 0.000 13500.0 ! MH 649 DUPLICATE C5H12+R11C2H5=>C2H6+R34C5H11 6.0E+0011 0.000 11000.0 ! MH 650 DUPLICATE !C6H14+R1H=>H2+R142C6H13 5.7E+0007 2.000 7700.0 ! MH 651 ! DUPLICATE C6H14+R1H=>H2+R142C6H13 3.6E+0007 2.000 5000.0 ! MH 652 C6H14+R1H=>H2+R144C6H13 3.6E+0007 2.000 5000.0 ! DUPLICATE !C6H14+R2OH=>H2O+R142C6H13 5.4E+0006 2.000 450.0 ! MH 653 ! DUPLICATE C6H14+R2OH=>H2O+R142C6H13 1.0E+0007 2.000 -765.0 ! MH 654 C6H14+R2OH=>H2O+R144C6H13 1.0E+0007 2.000 -765.0 ! DUPLICATE !C6H14+R3OOH=>H2O2+R142C6H13 1.2E+0012 0.000 17000.0 ! MH 655 ! DUPLICATE C6H14+R3OOH=>H2O2+R142C6H13 1.6E+0012 0.000 15500.0 ! MH 656 C6H14+R3OOH=>H2O2+R144C6H13 1.6E+0012 0.000 15500.0 ! DUPLICATE !C6H14+R4CH3=>CH4+R142C6H13 6.0E-0001 4.000 8200.0 ! MH 657 ! DUPLICATE C6H14+R4CH3=>CH4+R142C6H13 8.0E+0011 0.000 9600.0 ! MH 658 C6H14+R4CH3=>CH4+R144C6H13 8.0E+0011 0.000 9600.0 ! DUPLICATE !C6H14+R8CH3OO=>CH3OOH+R142C6H13 1.2E+0013 0.000 20000.0 ! MH 659 ! DUPLICATE C6H14+R8CH3OO=>CH3OOH+R142C6H13 1.2E+0013 0.000 17500.0 ! MH 660 C6H14+R8CH3OO=>CH3OOH+R144C6H13 1.2E+0013 0.000 17500.0 ! DUPLICATE !C6H14+R11C2H5=>C2H6+R142C6H13 6.0E+0011 0.000 13500.0 ! MH 661 ! DUPLICATE C6H14+R11C2H5=>C2H6+R142C6H13 8.0E+0011 0.000 11000.0 ! MH 662 C6H14+R11C2H5=>C2H6+R144C6H13 8.0E+0011 0.000 11000.0 ! DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 663 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 664 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 665 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 666 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 667 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 668 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 669 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 670 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 671 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 672 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 673 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 674 DUPLICATE C3H6OE#4+R1H=>H2+R4CH3+CH2COZ 2.7E+0007 2.000 5000.0 ! DE# 675 C3H6OE#4+R2OH=>H2O+R4CH3+CH2COZ 7.8E+0006 2.000 -765.0 ! DE# 676 C3H6OE#4+R3OOH=>H2O2+R4CH3+CH2COZ 1.2E+0012 0.000 15500.0 ! DE# 677 C3H6OE#4+R4CH3=>CH4+R4CH3+CH2COZ 6.0E+0011 0.000 9600.0 ! DE# 678 C3H6OE#4+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 9.0E+0012 0.000 17500.0 ! DE# 679 C3H6OE#4+R11C2H5=>C2H6+R4CH3+CH2COZ 6.0E+0011 0.000 11000.0 ! DE# 680 C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 681 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 682 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 683 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 684 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 685 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 686 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 687 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 688 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 689 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 690 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 691 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 692 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 693 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 694 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 695 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 696 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 697 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 698 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 699 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 700 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 701 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 702 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 703 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 704 DUPLICATE C4H8OE#5+R1H=>H2+R11C2H5+CH2COZ 3.6E+0007 2.000 5000.0 ! DE# 705 C4H8OE#5+R2OH=>H2O+R11C2H5+CH2COZ 1.0E+0007 2.000 -765.0 ! DE# 706 C4H8OE#5+R3OOH=>H2O2+R11C2H5+CH2COZ 1.6E+0012 0.000 15500.0 ! DE# 707 C4H8OE#5+R4CH3=>CH4+R11C2H5+CH2COZ 8.0E+0011 0.000 9600.0 ! DE# 708 C4H8OE#5+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 1.2E+0013 0.000 17500.0 ! DE# 709 C4H8OE#5+R11C2H5=>C2H6+R11C2H5+CH2COZ 8.0E+0011 0.000 11000.0 ! DE# 710 M13C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 711 DUPLICATE M13C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 5.0E+0007 2.000 5000.0 ! DE# 712 DUPLICATE M10C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 713 DUPLICATE M10C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 5.0E+0007 2.000 5000.0 ! DE# 714 DUPLICATE M7C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 715 DUPLICATE M7C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHOZ 5.0E+0007 2.000 5000.0 ! DE# 716 DUPLICATE M13C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 717 DUPLICATE M13C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 1.4E+0007 2.000 -765.0 ! DE# 718 DUPLICATE M10C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 719 DUPLICATE M10C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 1.4E+0007 2.000 -765.0 ! DE# 720 DUPLICATE M7C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 721 DUPLICATE M7C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHOZ 1.4E+0007 2.000 -765.0 ! DE# 722 DUPLICATE M13C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 723 DUPLICATE M13C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 2.2E+0012 0.000 15500.0 ! DE# 724 DUPLICATE M10C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 725 DUPLICATE M10C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 2.2E+0012 0.000 15500.0 ! DE# 726 DUPLICATE M7C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 727 DUPLICATE M7C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHOZ 2.2E+0012 0.000 15500.0 ! DE# 728 DUPLICATE M13C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 729 DUPLICATE M13C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 9600.0 ! DE# 730 DUPLICATE M10C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 731 DUPLICATE M10C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 9600.0 ! DE# 732 DUPLICATE M7C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 733 DUPLICATE M7C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 9600.0 ! DE# 734 DUPLICATE M13C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 735 DUPLICATE M13C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 1.7E+0013 0.000 17500.0 ! DE# 736 DUPLICATE M10C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 737 DUPLICATE M10C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 1.7E+0013 0.000 17500.0 ! DE# 738 DUPLICATE M7C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 739 DUPLICATE M7C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHOZ 1.7E+0013 0.000 17500.0 ! DE# 740 DUPLICATE M13C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 741 DUPLICATE M13C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 11000.0 ! DE# 742 DUPLICATE M10C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 743 DUPLICATE M10C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 11000.0 ! DE# 744 DUPLICATE M7C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 745 DUPLICATE M7C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHOZ 1.1E+0012 0.000 11000.0 ! DE# 746 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 747 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 748 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 749 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 750 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 751 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 752 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 753 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 754 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 755 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 756 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 757 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 758 DUPLICATE C5H10OE#4+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 759 DUPLICATE C5H10OE#4+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 760 DUPLICATE C5H10OE#4+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 761 DUPLICATE C5H10OE#4+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 762 DUPLICATE C5H10OE#4+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 763 DUPLICATE C5H10OE#4+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 764 DUPLICATE C5H10OE#4+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 765 DUPLICATE C5H10OE#4+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 766 DUPLICATE C5H10OE#4+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 767 DUPLICATE C5H10OE#4+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 768 DUPLICATE C5H10OE#4+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 769 DUPLICATE C5H10OE#4+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 770 DUPLICATE C5H10OE#5+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 771 DUPLICATE C5H10OE#5+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 772 DUPLICATE C5H10OE#5+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 773 DUPLICATE C5H10OE#5+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 774 DUPLICATE C5H10OE#5+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 775 DUPLICATE C5H10OE#5+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 776 DUPLICATE C5H10OE#5+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 777 DUPLICATE C5H10OE#5+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 778 DUPLICATE C5H10OE#5+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 779 DUPLICATE C5H10OE#5+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 780 DUPLICATE C5H10OE#5+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 781 DUPLICATE C5H10OE#5+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 782 DUPLICATE C5H10OE#6+R1H=>H2+R19C3H7+CH2COZ 4.5E+0007 2.000 5000.0 ! DE# 783 C5H10OE#6+R2OH=>H2O+R19C3H7+CH2COZ 1.3E+0007 2.000 -765.0 ! DE# 784 C5H10OE#6+R3OOH=>H2O2+R19C3H7+CH2COZ 2.0E+0012 0.000 15500.0 ! DE# 785 C5H10OE#6+R4CH3=>CH4+R19C3H7+CH2COZ 1.0E+0012 0.000 9600.0 ! DE# 786 C5H10OE#6+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.5E+0013 0.000 17500.0 ! DE# 787 C5H10OE#6+R11C2H5=>C2H6+R19C3H7+CH2COZ 1.0E+0012 0.000 11000.0 ! DE# 788 C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 789 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 790 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 791 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 792 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 793 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 794 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 795 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 796 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 797 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 798 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 799 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 800 DUPLICATE C8H16OE#3+R1H=>H2+R20C4H9+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 801 DUPLICATE C8H16OE#3+R1H=>H2+R20C4H9+C4H6OKZ 5.9E+0007 2.000 5000.0 ! DE# 802 DUPLICATE C8H16OE#3+R2OH=>H2O+R20C4H9+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 803 DUPLICATE C8H16OE#3+R2OH=>H2O+R20C4H9+C4H6OKZ 1.7E+0007 2.000 -765.0 ! DE# 804 DUPLICATE C8H16OE#3+R3OOH=>H2O2+R20C4H9+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 805 DUPLICATE C8H16OE#3+R3OOH=>H2O2+R20C4H9+C4H6OKZ 2.6E+0012 0.000 15500.0 ! DE# 806 DUPLICATE C8H16OE#3+R4CH3=>CH4+R20C4H9+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 807 DUPLICATE C8H16OE#3+R4CH3=>CH4+R20C4H9+C4H6OKZ 1.3E+0012 0.000 9600.0 ! DE# 808 DUPLICATE C8H16OE#3+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 809 DUPLICATE C8H16OE#3+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 2.0E+0013 0.000 17500.0 ! DE# 810 DUPLICATE C8H16OE#3+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 811 DUPLICATE C8H16OE#3+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 1.3E+0012 0.000 11000.0 ! DE# 812 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes M16C7H14OE#4+R1H=>H2+C7H13OE#4 2.9E+0007 2.000 7700.0 ! ME# 813 DUPLICATE M16C7H14OE#4+R1H=>H2+C7H13OE#4 5.0E+0007 2.000 5000.0 ! ME# 814 DUPLICATE M11C7H14OE#4+R1H=>H2+C7H13OE#4 2.9E+0007 2.000 7700.0 ! ME# 815 DUPLICATE M11C7H14OE#4+R1H=>H2+C7H13OE#4 5.0E+0007 2.000 5000.0 ! ME# 816 DUPLICATE M8C7H14OE#4+R1H=>H2+C7H13OE#4 2.9E+0007 2.000 7700.0 ! ME# 817 DUPLICATE M8C7H14OE#4+R1H=>H2+C7H13OE#4 5.0E+0007 2.000 5000.0 ! ME# 818 DUPLICATE M16C7H14OE#4+R2OH=>H2O+C7H13OE#4 2.7E+0006 2.000 450.0 ! ME# 819 DUPLICATE M16C7H14OE#4+R2OH=>H2O+C7H13OE#4 1.4E+0007 2.000 -765.0 ! ME# 820 DUPLICATE M11C7H14OE#4+R2OH=>H2O+C7H13OE#4 2.7E+0006 2.000 450.0 ! ME# 821 DUPLICATE M11C7H14OE#4+R2OH=>H2O+C7H13OE#4 1.4E+0007 2.000 -765.0 ! ME# 822 DUPLICATE M8C7H14OE#4+R2OH=>H2O+C7H13OE#4 2.7E+0006 2.000 450.0 ! ME# 823 DUPLICATE M8C7H14OE#4+R2OH=>H2O+C7H13OE#4 1.4E+0007 2.000 -765.0 ! ME# 824 DUPLICATE M16C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 6.0E+0011 0.000 17000.0 ! ME# 825 DUPLICATE M16C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 2.2E+0012 0.000 15500.0 ! ME# 826 DUPLICATE M11C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 6.0E+0011 0.000 17000.0 ! ME# 827 DUPLICATE M11C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 2.2E+0012 0.000 15500.0 ! ME# 828 DUPLICATE M8C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 6.0E+0011 0.000 17000.0 ! ME# 829 DUPLICATE M8C7H14OE#4+R3OOH=>H2O2+C7H13OE#4 2.2E+0012 0.000 15500.0 ! ME# 830 DUPLICATE M16C7H14OE#4+R4CH3=>CH4+C7H13OE#4 3.0E-0001 4.000 8200.0 ! ME# 831 DUPLICATE M16C7H14OE#4+R4CH3=>CH4+C7H13OE#4 1.1E+0012 0.000 9600.0 ! ME# 832 DUPLICATE M11C7H14OE#4+R4CH3=>CH4+C7H13OE#4 3.0E-0001 4.000 8200.0 ! ME# 833 DUPLICATE M11C7H14OE#4+R4CH3=>CH4+C7H13OE#4 1.1E+0012 0.000 9600.0 ! ME# 834 DUPLICATE M8C7H14OE#4+R4CH3=>CH4+C7H13OE#4 3.0E-0001 4.000 8200.0 ! ME# 835 DUPLICATE M8C7H14OE#4+R4CH3=>CH4+C7H13OE#4 1.1E+0012 0.000 9600.0 ! ME# 836 DUPLICATE M16C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 6.0E+0012 0.000 20000.0 ! ME# 837 DUPLICATE M16C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 1.7E+0013 0.000 17500.0 ! ME# 838 DUPLICATE M11C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 6.0E+0012 0.000 20000.0 ! ME# 839 DUPLICATE M11C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 1.7E+0013 0.000 17500.0 ! ME# 840 DUPLICATE M8C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 6.0E+0012 0.000 20000.0 ! ME# 841 DUPLICATE M8C7H14OE#4+R8CH3OO=>CH3OOH+C7H13OE#4 1.7E+0013 0.000 17500.0 ! ME# 842 DUPLICATE M16C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 3.0E+0011 0.000 13500.0 ! ME# 843 DUPLICATE M16C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 1.1E+0012 0.000 11000.0 ! ME# 844 DUPLICATE M11C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 3.0E+0011 0.000 13500.0 ! ME# 845 DUPLICATE M11C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 1.1E+0012 0.000 11000.0 ! ME# 846 DUPLICATE M8C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 3.0E+0011 0.000 13500.0 ! ME# 847 DUPLICATE M8C7H14OE#4+R11C2H5=>C2H6+C7H13OE#4 1.1E+0012 0.000 11000.0 ! ME# 848 DUPLICATE M14C7H14OE#5+R1H=>H2+C7H13OE#5 2.9E+0007 2.000 7700.0 ! ME# 849 DUPLICATE M14C7H14OE#5+R1H=>H2+C7H13OE#5 5.0E+0007 2.000 5000.0 ! ME# 850 DUPLICATE M9C7H14OE#5+R1H=>H2+C7H13OE#5 2.9E+0007 2.000 7700.0 ! ME# 851 DUPLICATE M9C7H14OE#5+R1H=>H2+C7H13OE#5 5.0E+0007 2.000 5000.0 ! ME# 852 DUPLICATE M14C7H14OE#5+R2OH=>H2O+C7H13OE#5 2.7E+0006 2.000 450.0 ! ME# 853 DUPLICATE M14C7H14OE#5+R2OH=>H2O+C7H13OE#5 1.4E+0007 2.000 -765.0 ! ME# 854 DUPLICATE M9C7H14OE#5+R2OH=>H2O+C7H13OE#5 2.7E+0006 2.000 450.0 ! ME# 855 DUPLICATE M9C7H14OE#5+R2OH=>H2O+C7H13OE#5 1.4E+0007 2.000 -765.0 ! ME# 856 DUPLICATE M14C7H14OE#5+R3OOH=>H2O2+C7H13OE#5 6.0E+0011 0.000 17000.0 ! ME# 857 DUPLICATE M14C7H14OE#5+R3OOH=>H2O2+C7H13OE#5 2.2E+0012 0.000 15500.0 ! ME# 858 DUPLICATE M9C7H14OE#5+R3OOH=>H2O2+C7H13OE#5 6.0E+0011 0.000 17000.0 ! ME# 859 DUPLICATE M9C7H14OE#5+R3OOH=>H2O2+C7H13OE#5 2.2E+0012 0.000 15500.0 ! ME# 860 DUPLICATE M14C7H14OE#5+R4CH3=>CH4+C7H13OE#5 3.0E-0001 4.000 8200.0 ! ME# 861 DUPLICATE M14C7H14OE#5+R4CH3=>CH4+C7H13OE#5 1.1E+0012 0.000 9600.0 ! ME# 862 DUPLICATE M9C7H14OE#5+R4CH3=>CH4+C7H13OE#5 3.0E-0001 4.000 8200.0 ! ME# 863 DUPLICATE M9C7H14OE#5+R4CH3=>CH4+C7H13OE#5 1.1E+0012 0.000 9600.0 ! ME# 864 DUPLICATE M14C7H14OE#5+R8CH3OO=>CH3OOH+C7H13OE#5 6.0E+0012 0.000 20000.0 ! ME# 865 DUPLICATE M14C7H14OE#5+R8CH3OO=>CH3OOH+C7H13OE#5 1.7E+0013 0.000 17500.0 ! ME# 866 DUPLICATE M9C7H14OE#5+R8CH3OO=>CH3OOH+C7H13OE#5 6.0E+0012 0.000 20000.0 ! ME# 867 DUPLICATE M9C7H14OE#5+R8CH3OO=>CH3OOH+C7H13OE#5 1.7E+0013 0.000 17500.0 ! ME# 868 DUPLICATE M14C7H14OE#5+R11C2H5=>C2H6+C7H13OE#5 3.0E+0011 0.000 13500.0 ! ME# 869 DUPLICATE M14C7H14OE#5+R11C2H5=>C2H6+C7H13OE#5 1.1E+0012 0.000 11000.0 ! ME# 870 DUPLICATE M9C7H14OE#5+R11C2H5=>C2H6+C7H13OE#5 3.0E+0011 0.000 13500.0 ! ME# 871 DUPLICATE M9C7H14OE#5+R11C2H5=>C2H6+C7H13OE#5 1.1E+0012 0.000 11000.0 ! ME# 872 DUPLICATE M15C7H14OE#6+R1H=>H2+C7H13OE#6 2.9E+0007 2.000 7700.0 ! ME# 873 DUPLICATE M15C7H14OE#6+R1H=>H2+C7H13OE#6 5.0E+0007 2.000 5000.0 ! ME# 874 DUPLICATE M12C7H14OE#6+R1H=>H2+C7H13OE#6 2.9E+0007 2.000 7700.0 ! ME# 875 DUPLICATE M12C7H14OE#6+R1H=>H2+C7H13OE#6 5.0E+0007 2.000 5000.0 ! ME# 876 DUPLICATE M15C7H14OE#6+R2OH=>H2O+C7H13OE#6 2.7E+0006 2.000 450.0 ! ME# 877 DUPLICATE M15C7H14OE#6+R2OH=>H2O+C7H13OE#6 1.4E+0007 2.000 -765.0 ! ME# 878 DUPLICATE M12C7H14OE#6+R2OH=>H2O+C7H13OE#6 2.7E+0006 2.000 450.0 ! ME# 879 DUPLICATE M12C7H14OE#6+R2OH=>H2O+C7H13OE#6 1.4E+0007 2.000 -765.0 ! ME# 880 DUPLICATE M15C7H14OE#6+R3OOH=>H2O2+C7H13OE#6 6.0E+0011 0.000 17000.0 ! ME# 881 DUPLICATE M15C7H14OE#6+R3OOH=>H2O2+C7H13OE#6 2.2E+0012 0.000 15500.0 ! ME# 882 DUPLICATE M12C7H14OE#6+R3OOH=>H2O2+C7H13OE#6 6.0E+0011 0.000 17000.0 ! ME# 883 DUPLICATE M12C7H14OE#6+R3OOH=>H2O2+C7H13OE#6 2.2E+0012 0.000 15500.0 ! ME# 884 DUPLICATE M15C7H14OE#6+R4CH3=>CH4+C7H13OE#6 3.0E-0001 4.000 8200.0 ! ME# 885 DUPLICATE M15C7H14OE#6+R4CH3=>CH4+C7H13OE#6 1.1E+0012 0.000 9600.0 ! ME# 886 DUPLICATE M12C7H14OE#6+R4CH3=>CH4+C7H13OE#6 3.0E-0001 4.000 8200.0 ! ME# 887 DUPLICATE M12C7H14OE#6+R4CH3=>CH4+C7H13OE#6 1.1E+0012 0.000 9600.0 ! ME# 888 DUPLICATE M15C7H14OE#6+R8CH3OO=>CH3OOH+C7H13OE#6 6.0E+0012 0.000 20000.0 ! ME# 889 DUPLICATE M15C7H14OE#6+R8CH3OO=>CH3OOH+C7H13OE#6 1.7E+0013 0.000 17500.0 ! ME# 890 DUPLICATE M12C7H14OE#6+R8CH3OO=>CH3OOH+C7H13OE#6 6.0E+0012 0.000 20000.0 ! ME# 891 DUPLICATE M12C7H14OE#6+R8CH3OO=>CH3OOH+C7H13OE#6 1.7E+0013 0.000 17500.0 ! ME# 892 DUPLICATE M15C7H14OE#6+R11C2H5=>C2H6+C7H13OE#6 3.0E+0011 0.000 13500.0 ! ME# 893 DUPLICATE M15C7H14OE#6+R11C2H5=>C2H6+C7H13OE#6 1.1E+0012 0.000 11000.0 ! ME# 894 DUPLICATE M12C7H14OE#6+R11C2H5=>C2H6+C7H13OE#6 3.0E+0011 0.000 13500.0 ! ME# 895 DUPLICATE M12C7H14OE#6+R11C2H5=>C2H6+C7H13OE#6 1.1E+0012 0.000 11000.0 ! ME# 896 DUPLICATE ! decompositions of cyclo-ether radicals C7H13OE#4=>R13CH2CHO+C5H10Z 5.0E+0013 0.000 24800.0 ! DE# 897 C7H13OE#5=>R13CH2CHO+C5H10Z 5.0E+0013 0.000 24800.0 ! DE# 898 C7H13OE#6=>R13CH2CHO+C5H10Z 5.0E+0013 0.000 24800.0 ! DE# 899 ! Addition of oxygen on cyclo-ether radicals C7H13OE#4+O2=>C7H13O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 900 C7H13OE#5+O2=>C7H13O3E#5U 3.0E+0019 -2.500 0.0 ! ??? 901 C7H13OE#6+O2=>C7H13O3E#6U 3.0E+0019 -2.500 0.0 ! ??? 902 C7H13O3E#4U=>C7H13OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 903 C7H13O3E#5U=>C7H13OE#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 904 C7H13O3E#6U=>C7H13OE#6+O2 5.0E+0022 -2.500 40000.0 ! ??? 905 ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals C7H13O3E#4U=>C7H13O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 906 C7H13O3E#5U=>C7H13O3E#5P 8.0E+0013 0.000 25500.0 ! ??? 907 C7H13O3E#6U=>C7H13O3E#6P 8.0E+0013 0.000 25500.0 ! ??? 908 C7H13O3E#4P=>C7H13O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 909 C7H13O3E#5P=>C7H13O3E#5U 4.8E+0012 0.000 19000.0 ! ??? 910 C7H13O3E#6P=>C7H13O3E#6U 4.8E+0012 0.000 19000.0 ! ??? 911 !Addition of oxygen on cyclo-peroxy radicals C7H13O3E#4P+O2=>C7H13O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 912 C7H13O3E#5P+O2=>C7H13O5E#5UP 3.0E+0019 -2.500 0.0 ! ??? 913 C7H13O3E#6P+O2=>C7H13O5E#6UP 3.0E+0019 -2.500 0.0 ! ??? 914 ! C7H13O5E#4UP=>C7H13O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 915 C7H13O5E#5UP=>C7H13O3E#5P+O2 5.0E+0022 -2.500 40000.0 ! ??? 916 C7H13O5E#6UP=>C7H13O3E#6P+O2 5.0E+0022 -2.500 40000.0 ! ??? 917 ! ! Formation of cyclo-ether ketohydroperoxydes C7H13O5E#4UP=>R2OH+C7H12O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 918 C7H13O5E#5UP=>R2OH+C7H12O4E#5KP 1.0E+0009 0.000 7500.0 ! ??? 919 C7H13O5E#6UP=>R2OH+C7H12O4E#6KP 1.0E+0009 0.000 7500.0 ! ??? 920 ! ! Decomposition of cyclo-ether ketohydroperoxydes !C7H12O4E#4KP=>R2OH+CO2+R5CHO+C5H10Z 1.5E+0016 0.000 43000.0 ! #KP 921 !C7H12O4E#5KP=>R2OH+CO2+R5CHO+C5H10Z 1.5E+0016 0.000 43000.0 ! #KP 922 !C7H12O4E#6KP=>R2OH+CO2+R5CHO+C5H10Z 1.5E+0016 0.000 43000.0 ! #KP 923 ! produce 1-butene C7H12O4E#4KP=>R2OH+CO2+R14CH3CO+C4H8Y 1.5E+0015 0.000 43000.0 ! #KP 921 C7H12O4E#5KP=>R2OH+CO2+R14CH3CO+C4H8Y 1.5E+0015 0.000 43000.0 ! #KP 922 C7H12O4E#6KP=>R2OH+CO2+R14CH3CO+C4H8Y 1.5E+0015 0.000 43000.0 ! #KP 923 ! Olefin reactions ! addition of H and CH3 on olefins C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 924 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 925 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 926 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 927 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 928 C5H10Z+R1H=>R34C5H11 1.3E+0013 0.000 1560.0 ! ADZ 929 DUPLICATE C5H10Z+R1H=>R34C5H11 1.3E+0013 0.000 3260.0 ! ADZ 930 DUPLICATE C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 931 C5H10Z+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 932 M32C7H14Z+R1H=>R26C7H15 1.3E+0013 0.000 1560.0 ! ADZ 933 DUPLICATE M32C7H14Z+R1H=> R26C7H15 1.3E+0013 0.000 3260.0 ! ADZ 934 DUPLICATE M31C7H14Z+R1H=>R26C7H15 1.3E+0013 0.000 1560.0 ! ADZ 935 DUPLICATE M31C7H14Z+R1H=> R26C7H15 1.3E+0013 0.000 3260.0 ! ADZ 936 DUPLICATE M30C7H14Z+R1H=>R26C7H15 1.3E+0013 0.000 1560.0 ! ADZ 937 DUPLICATE M30C7H14Z+R1H=> R26C7H15 1.3E+0013 0.000 3260.0 ! ADZ 938 DUPLICATE M32C7H14Z+R4CH3=>C4H8Y+R20C4H9 1.7E+0011 0.000 7400.0 ! ADZ 939 M31C7H14Z+R4CH3=>C4H8Y+R20C4H9 1.7E+0011 0.000 7400.0 ! ADZ 940 M30C7H14Z+R4CH3=>C4H8Y+R20C4H9 1.7E+0011 0.000 7400.0 ! ADZ 941 M32C7H14Z+R4CH3=>C3H6Y+R34C5H11 9.6E+0010 0.000 8000.0 ! ADZ 942 M31C7H14Z+R4CH3=>C3H6Y+R34C5H11 9.6E+0010 0.000 8000.0 ! ADZ 943 M30C7H14Z+R4CH3=>C3H6Y+R34C5H11 9.6E+0010 0.000 8000.0 ! ADZ 944 C6H12Z+R1H=>R142C6H13 1.3E+0013 0.000 1560.0 ! ADZ 945 DUPLICATE C6H12Z+R1H=>R142C6H13 1.3E+0013 0.000 3260.0 ! ADZ 946 DUPLICATE C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 947 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 948 C5H10Y+R1H=>R34C5H11 1.3E+0013 0.000 1560.0 ! ADZ 949 DUPLICATE C5H10Y+R1H=>R34C5H11 1.3E+0013 0.000 3260.0 ! ADZ 950 DUPLICATE C5H10Y+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 951 C5H10Y+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 952 C8H16Z+R4CH3=>C4H8Y+R34C5H11 1.7E+0011 0.000 7400.0 ! ADZ 953 C8H16Z+R4CH3=>C3H6Y+R142C6H13 9.6E+0010 0.000 8000.0 ! ADZ 954 C8H16Z+R1H=>3C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 955 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 956 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 957 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 958 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 959 C5H10Z+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 960 C5H10Z+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 961 M32C7H14Z+R2OH=>R4CH3+C6H12OA 1.4E+0012 0.000 -1040.0 ! ADZ 962 M31C7H14Z+R2OH=>R4CH3+C6H12OA 1.4E+0012 0.000 -1040.0 ! ADZ 963 M30C7H14Z+R2OH=>R4CH3+C6H12OA 1.4E+0012 0.000 -1040.0 ! ADZ 964 M32C7H14Z+R2OH=>R142C6H13+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 965 M31C7H14Z+R2OH=>R142C6H13+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 966 M30C7H14Z+R2OH=>R142C6H13+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 967 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 968 C6H12Z+R2OH=>R34C5H11+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 969 C5H10Y+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 970 C5H10Y+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 971 C8H16Z+R2OH=>R4CH3+C7H14OA 1.4E+0012 0.000 -1040.0 ! ADZ 972 C8H16Z+R2OH=>R26C7H15+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 973 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 974 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 974 C5H10Z+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 974 M32C7H14Z+B1O=>CH2COZ+R1H+R34C5H11 1.2E+0005 2.560 -1130.0 ! AOZ 974 M31C7H14Z+B1O=>CH2COZ+R1H+R34C5H11 1.2E+0005 2.560 -1130.0 ! AOZ 974 M30C7H14Z+B1O=>CH2COZ+R1H+R34C5H11 1.2E+0005 2.560 -1130.0 ! AOZ 974 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 974 C5H10Y+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 974 C8H16Z+B1O=>CH2COZ+R1H+R142C6H13 1.2E+0005 2.560 -1130.0 ! AOZ 974 ! retroene reactions C5H10Z=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 974 M32C7H14Z=>C3H6Y+C4H8Y 8.0E+0012 0.000 56500.0 ! RTZ 975 M31C7H14Z=>C3H6Y+C4H8Y 8.0E+0012 0.000 56500.0 ! RTZ 976 M30C7H14Z=>C3H6Y+C4H8Y 8.0E+0012 0.000 56500.0 ! RTZ 977 C6H12Z=>C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! RTZ 978 C5H10Y=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 979 C8H16Z=>C3H6Y+C5H10Z 8.0E+0012 0.000 56500.0 ! RTZ 980 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 981 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 982 C5H10Z+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 983 M32C7H14Z+R3OOH=>R2OH+M10C7H14OE#3 1.0E+0012 0.000 14200.0 ! ADZ 984 M31C7H14Z+R3OOH=>R2OH+M10C7H14OE#3 1.0E+0012 0.000 14200.0 ! ADZ 985 M30C7H14Z+R3OOH=>R2OH+M10C7H14OE#3 1.0E+0012 0.000 14200.0 ! ADZ 986 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 987 C5H10Y+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 988 C8H16Z+R3OOH=>R2OH+C8H16OE#3 1.0E+0012 0.000 14200.0 ! ADZ 989 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 990 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 991 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 992 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 993 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 994 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 995 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 996 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 997 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 998 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 999 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 1000 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 1001 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 1002 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 1003 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 1004 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 1005 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 1006 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 1007 DUPLICATE ! M32C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 5.4E+0004 2.500 -1900.0 ! MZ 1008 DUPLICATE M32C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.9E+0007 2.000 7700.0 ! MZ 1009 DUPLICATE M32C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.7E+0007 2.000 5000.0 ! MZ 1010 DUPLICATE M31C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 5.4E+0004 2.500 -1900.0 ! MZ 1011 DUPLICATE M31C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.9E+0007 2.000 7700.0 ! MZ 1012 DUPLICATE M31C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.7E+0007 2.000 5000.0 ! MZ 1013 DUPLICATE M30C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 5.4E+0004 2.500 -1900.0 ! MZ 1014 DUPLICATE M30C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.9E+0007 2.000 7700.0 ! MZ 1015 DUPLICATE M30C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.7E+0007 2.000 5000.0 ! MZ 1016 DUPLICATE M32C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 3.0E+0006 2.000 -1520.0 ! MZ 1017 DUPLICATE M32C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 2.7E+0006 2.000 450.0 ! MZ 1018 DUPLICATE M32C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 7.8E+0006 2.000 -765.0 ! MZ 1019 DUPLICATE M31C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 3.0E+0006 2.000 -1520.0 ! MZ 1020 DUPLICATE M31C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 2.7E+0006 2.000 450.0 ! MZ 1021 DUPLICATE M31C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 7.8E+0006 2.000 -765.0 ! MZ 1022 DUPLICATE M30C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 3.0E+0006 2.000 -1520.0 ! MZ 1023 DUPLICATE M30C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 2.7E+0006 2.000 450.0 ! MZ 1024 DUPLICATE M30C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 7.8E+0006 2.000 -765.0 ! MZ 1025 DUPLICATE M32C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.4E+0003 2.600 12400.0 ! MZ 1026 DUPLICATE M32C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.0E+0011 0.000 17000.0 ! MZ 1027 DUPLICATE M32C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 1.2E+0012 0.000 15500.0 ! MZ 1028 DUPLICATE M31C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.4E+0003 2.600 12400.0 ! MZ 1029 DUPLICATE M31C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.0E+0011 0.000 17000.0 ! MZ 1030 DUPLICATE M31C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 1.2E+0012 0.000 15500.0 ! MZ 1031 DUPLICATE M30C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.4E+0003 2.600 12400.0 ! MZ 1032 DUPLICATE M30C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.0E+0011 0.000 17000.0 ! MZ 1033 DUPLICATE M30C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 1.2E+0012 0.000 15500.0 ! MZ 1034 DUPLICATE M32C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 1.0E+0011 0.000 7300.0 ! MZ 1035 DUPLICATE M32C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 3.0E-0001 4.000 8200.0 ! MZ 1036 DUPLICATE M32C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 6.0E+0011 0.000 9600.0 ! MZ 1037 DUPLICATE M31C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 1.0E+0011 0.000 7300.0 ! MZ 1038 DUPLICATE M31C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 3.0E-0001 4.000 8200.0 ! MZ 1039 DUPLICATE M31C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 6.0E+0011 0.000 9600.0 ! MZ 1040 DUPLICATE M30C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 1.0E+0011 0.000 7300.0 ! MZ 1041 DUPLICATE M30C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 3.0E-0001 4.000 8200.0 ! MZ 1042 DUPLICATE M30C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 6.0E+0011 0.000 9600.0 ! MZ 1043 DUPLICATE M32C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 1.0E+0012 0.000 14550.0 ! MZ 1044 DUPLICATE M32C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 6.0E+0012 0.000 20000.0 ! MZ 1045 DUPLICATE M32C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 9.0E+0012 0.000 17500.0 ! MZ 1046 DUPLICATE M31C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 1.0E+0012 0.000 14550.0 ! MZ 1047 DUPLICATE M31C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 6.0E+0012 0.000 20000.0 ! MZ 1048 DUPLICATE M31C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 9.0E+0012 0.000 17500.0 ! MZ 1049 DUPLICATE M30C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 1.0E+0012 0.000 14550.0 ! MZ 1050 DUPLICATE M30C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 6.0E+0012 0.000 20000.0 ! MZ 1051 DUPLICATE M30C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 9.0E+0012 0.000 17500.0 ! MZ 1052 DUPLICATE M32C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 1.5E+0000 3.500 4140.0 ! MZ 1053 DUPLICATE M32C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 3.0E+0011 0.000 13500.0 ! MZ 1054 DUPLICATE M32C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 6.0E+0011 0.000 11000.0 ! MZ 1055 DUPLICATE M31C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 1.5E+0000 3.500 4140.0 ! MZ 1056 DUPLICATE M31C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 3.0E+0011 0.000 13500.0 ! MZ 1057 DUPLICATE M31C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 6.0E+0011 0.000 11000.0 ! MZ 1058 DUPLICATE M30C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 1.5E+0000 3.500 4140.0 ! MZ 1059 DUPLICATE M30C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 3.0E+0011 0.000 13500.0 ! MZ 1060 DUPLICATE M30C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 6.0E+0011 0.000 11000.0 ! MZ 1061 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 1062 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 1063 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 1064 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 1065 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 1066 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 1067 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 1068 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 1069 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 1070 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 1071 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 1072 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 1073 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 1074 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 1075 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 1076 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 1077 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 1078 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 1079 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 5.4E+0004 2.500 -1900.0 ! MZ 1080 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 2.9E+0007 2.000 7700.0 ! MZ 1081 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 3.6E+0007 2.000 5000.0 ! MZ 1082 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 3.0E+0006 2.000 -1520.0 ! MZ 1083 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 2.7E+0006 2.000 450.0 ! MZ 1084 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 1.0E+0007 2.000 -765.0 ! MZ 1085 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 6.4E+0003 2.600 12400.0 ! MZ 1086 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 6.0E+0011 0.000 17000.0 ! MZ 1087 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 1.6E+0012 0.000 15500.0 ! MZ 1088 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 1.0E+0011 0.000 7300.0 ! MZ 1089 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 3.0E-0001 4.000 8200.0 ! MZ 1090 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 8.0E+0011 0.000 9600.0 ! MZ 1091 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 1.0E+0012 0.000 14550.0 ! MZ 1092 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 6.0E+0012 0.000 20000.0 ! MZ 1093 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 1.2E+0013 0.000 17500.0 ! MZ 1094 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 1.5E+0000 3.500 4140.0 ! MZ 1095 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 3.0E+0011 0.000 13500.0 ! MZ 1096 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 8.0E+0011 0.000 11000.0 ! MZ 1097 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 1098 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 1099 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 1100 DUPLICATE M32C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 8.8E+0010 0.700 3250.0 ! MZ 1101 DUPLICATE M32C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 5.1E+0013 0.000 7850.0 ! MZ 1102 DUPLICATE M32C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 7.8E+0013 0.000 5200.0 ! MZ 1103 DUPLICATE M31C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 8.8E+0010 0.700 3250.0 ! MZ 1104 DUPLICATE M31C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 5.1E+0013 0.000 7850.0 ! MZ 1105 DUPLICATE M31C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 7.8E+0013 0.000 5200.0 ! MZ 1106 DUPLICATE M30C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 8.8E+0010 0.700 3250.0 ! MZ 1107 DUPLICATE M30C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 5.1E+0013 0.000 7850.0 ! MZ 1108 DUPLICATE M30C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 7.8E+0013 0.000 5200.0 ! MZ 1109 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 1110 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 1111 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 1112 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 8.8E+0010 0.700 3250.0 ! MZ 1113 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 5.1E+0013 0.000 7850.0 ! MZ 1114 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 1.0E+0014 0.000 5200.0 ! MZ 1115 DUPLICATE ! Metathesis with YH C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 1116 C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 1117 C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 1118 C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 1119 C3H6Y+R8CH3OO=>RC3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 1120 C3H6Y+R11C2H5=>RC3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 1121 C4H8Y+R1H=>RC4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 1122 DUPLICATE C4H8Y+R1H=>RC4H7Y+H2 2.9E+0007 2.000 7700.0 ! MES 1123 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 1124 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 2.7E+0006 2.000 450.0 ! MES 1125 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 1126 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 1127 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 1.0E+0011 0.000 7300.0 ! MES 1128 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 3.0E-0001 4.000 8200.0 ! MES 1129 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 1130 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 1131 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 1132 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 1133 DUPLICATE C5H10Y+R1H=>RC5H9Y+H2 5.4E+0004 2.500 -1900.0 ! MES 1134 DUPLICATE C5H10Y+R1H=>RC5H9Y+H2 2.9E+0007 2.000 7700.0 ! MES 1135 DUPLICATE C5H10Y+R2OH=>RC5H9Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 1136 DUPLICATE C5H10Y+R2OH=>RC5H9Y+H2O 2.7E+0006 2.000 450.0 ! MES 1137 DUPLICATE C5H10Y+R3OOH=>RC5H9Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 1138 DUPLICATE C5H10Y+R3OOH=>RC5H9Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 1139 DUPLICATE C5H10Y+R4CH3=>RC5H9Y+CH4 1.0E+0011 0.000 7300.0 ! MES 1140 DUPLICATE C5H10Y+R4CH3=>RC5H9Y+CH4 3.0E-0001 4.000 8200.0 ! MES 1141 DUPLICATE C5H10Y+R8CH3OO=>RC5H9Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 1142 DUPLICATE C5H10Y+R8CH3OO=>RC5H9Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 1143 DUPLICATE C5H10Y+R11C2H5=>RC5H9Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 1144 DUPLICATE C5H10Y+R11C2H5=>RC5H9Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 1145 DUPLICATE C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 1146 C4H8Y+B1O=>RC4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 1147 DUPLICATE C4H8Y+B1O=>RC4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 1148 DUPLICATE C5H10Y+B1O=>RC5H9Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 1149 DUPLICATE C5H10Y+B1O=>RC5H9Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 1150 DUPLICATE ! Addition of .Y on YH RC3H5Y+C5H10Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 1151 RC3H5Y+C4H8Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 1152 RC3H5Y+C3H6Y=>R10C2H3V+C4H8Y 6.0E+0009 0.000 11400.0 ! ADY 1153 RC4H7Y+C5H10Y=>R10C2H3V+M32C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1154 RC4H7Y+C5H10Y=>R10C2H3V+M31C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1155 RC4H7Y+C5H10Y=>R10C2H3V+M30C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1156 RC4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 1157 RC4H7Y+C3H6Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 1158 RC5H9Y+C5H10Y=>R10C2H3V+C8H16Z 6.0E+0009 0.000 11400.0 ! ADY 1159 RC5H9Y+C4H8Y=>R10C2H3V+M32C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1160 RC5H9Y+C4H8Y=>R10C2H3V+M31C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1161 RC5H9Y+C4H8Y=>R10C2H3V+M30C7H14Z 2.0E+0009 0.000 11400.0 ! ADY 1162 RC5H9Y+C3H6Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 1163 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 1164 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 1165 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1166 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 1167 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 1168 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1169 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 1170 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 1171 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1172 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 1173 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 1174 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1175 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 1.6E+0011 0.000 7300.0 ! MOL 1176 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 2.9E+0011 0.000 4500.0 ! MOL 1177 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 0.0E+0000 0.000 0.0 ! MOL 1178 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 1179 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 1180 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1181 C4H10OL+R1H=>H2+R2OH+C4H8Y 2.9E+0007 2.000 7700.0 ! MOL 1182 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Y 2.7E+0007 2.000 5000.0 ! MOL 1183 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1184 C4H10OL+R2OH=>H2O+R2OH+C4H8Y 2.7E+0006 2.000 450.0 ! MOL 1185 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Y 7.8E+0006 2.000 -765.0 ! MOL 1186 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1187 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 6.0E+0011 0.000 17000.0 ! MOL 1188 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 1.2E+0012 0.000 15500.0 ! MOL 1189 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1190 C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 3.0E-0001 4.000 8200.0 ! MOL 1191 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 6.0E+0011 0.000 9600.0 ! MOL 1192 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1193 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 1.6E+0011 0.000 7300.0 ! MOL 1194 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 4.4E+0011 0.000 4500.0 ! MOL 1195 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 0.0E+0000 0.000 0.0 ! MOL 1196 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 3.0E+0011 0.000 13500.0 ! MOL 1197 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 6.0E+0011 0.000 11000.0 ! MOL 1198 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1199 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 1200 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 1201 DUPLICATE C3H7OH+B1O=>R2OH+R11C2H5+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1202 C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 1203 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 1204 DUPLICATE C4H10OL+B1O=>R2OH+R19C3H7+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1205 ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 1206 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 1207 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 1208 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 1209 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 1210 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 1211 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 1212 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 1213 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 1214 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 1215 C7H14OA+R1H=>H2+RC7H13O 4.0E+0013 0.000 4200.0 ! ADZ 1216 C7H14OA+R2OH=>H2O+RC7H13O 4.2E+0012 0.000 500.0 ! ADZ 1217 C7H14OA+R3OOH=>H2O2+RC7H13O 1.0E+0012 0.000 10000.0 ! ADZ 1218 C7H14OA+R4CH3=>CH4+RC7H13O 2.0E-0006 5.600 2500.0 ! ADZ 1219 C7H14OA+R11C2H5=>C2H6+RC7H13O 1.3E+0012 0.000 8500.0 ! ADZ 1220 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 1221 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 1222 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 1223 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 1224 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 1225 C6H12OA+R1H=>H2+RC6H11O 4.0E+0013 0.000 4200.0 ! ADZ 1226 C6H12OA+R2OH=>H2O+RC6H11O 4.2E+0012 0.000 500.0 ! ADZ 1227 C6H12OA+R3OOH=>H2O2+RC6H11O 1.0E+0012 0.000 10000.0 ! ADZ 1228 C6H12OA+R4CH3=>CH4+RC6H11O 2.0E-0006 5.600 2500.0 ! ADZ 1229 C6H12OA+R11C2H5=>C2H6+RC6H11O 1.3E+0012 0.000 8500.0 ! ADZ 1230 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 1231 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 1232 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 1233 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 1234 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 1235 C5H8OAY+R1H=>H2+RC3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 1236 C5H8OAY+R2OH=>H2O+RC3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 1237 C5H8OAY+R3OOH=>H2O2+RC3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 1238 C5H8OAY+R4CH3=>CH4+RC3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 1239 C5H8OAY+R11C2H5=>C2H6+RC3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 1240 C6H10OAY+R1H=>H2+R10C2H3V+CH2COZ+C2H4Z 4.0E+0013 0.000 4200.0 ! ADZ 1241 C6H10OAY+R2OH=>H2O+R10C2H3V+CH2COZ+C2H4Z 4.0E+0012 0.000 500.0 ! ADZ 1242 C6H10OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ+C2H4Z 1.0E+0012 0.000 10000.0 ! ADZ 1243 C6H10OAY+R4CH3=>CH4+R10C2H3V+CH2COZ+C2H4Z 2.0E-0006 0.000 2500.0 ! ADZ 1244 C6H10OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ+C2H4Z 1.3E+0012 0.000 8500.0 ! ADZ 1245 ! Keto radicals decomposition ! Olivier's change !RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 1121 B2CO+R11C2H5(+M)=RC3H5O(+M) 5.0e+11 0.000 6900.0 !IDEM B2CO+R4CH3=R14CH3CO LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ RC4H7O=>B2CO+R19C3H7 1.8E+0014 0.000 15600.0 ! COR 1247 RC7H13O=>B2CO+R142C6H13 1.8E+0014 0.000 15600.0 ! COR 1248 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 1249 RC6H11O=>B2CO+R34C5H11 1.8E+0014 0.000 15600.0 ! COR 1250 ! keto radicals addition to O2 !RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 1251 RC3H5O+O2=RC3H5O3 2.4E+0012 0.000 0.0 ! Même paramètres cinétiques que R14 + O2 -> R18 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 1252 RC7H13O+O2=>RC7H13O3 3.0E+0019 -2.500 0.0 ! COR 1253 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 1254 RC6H11O+O2=>RC6H11O3 3.0E+0019 -2.500 0.0 ! COR 1255 ! Peracide radical decomposition !RC3H5O3=>C2H4Z+R2OH +CO2 4.5E+0011 0.000 25000.0 ! PER 1256 RC4H7O3=>C3H6Y+R2OH +CO2 4.5E+0011 0.000 25000.0 ! PER 1257 RC7H13O3=>C6H12Z+R2OH +CO2 4.5E+0011 0.000 25000.0 ! PER 1258 RC5H9O3=>C4H8Y+R2OH +CO2 4.5E+0011 0.000 25000.0 ! PER 1259 RC6H11O3=>C5H10Y+R2OH +CO2 4.5E+0011 0.000 25000.0 ! PER 1260 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 1261 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 1262 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 1263 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 1264 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 1265 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 1266 !C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 1267 ! DUPLICATE !C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 1268 ! DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.85E+0007 2.000 7700.0 ! MK 1267 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 4.5E+0006 2.000 5000.0 ! MK 1268 DUPLICATE !C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 1269 ! DUPLICATE !C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 1270 ! DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.7E+0006 2.000 450.0 ! MK 1269 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 1.3E+0006 2.000 -765.0 ! MK 1270 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 1271 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 1272 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 1273 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 1274 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 1275 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 1276 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 1277 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 1278 DUPLICATE C7H14OK+R1H=>H2+CH2COZ+R34C5H11 5.7E+0007 2.000 7700.0 ! MK 1279 ! DUPLICATE !C7H14OK+R1H=>H2+CH2COZ+R34C5H11 3.6E+0007 2.000 5000.0 ! MK 1280 ! DUPLICATE !C7H14OK+R2OH=>H2O+CH2COZ+R34C5H11 5.4E+0006 2.000 450.0 ! MK 1281 ! DUPLICATE !C7H14OK+R2OH=>H2O+CH2COZ+R34C5H11 1.0E+0007 2.000 -765.0 ! MK 1282 ! DUPLICATE !C7H14OK+R3OOH=>H2O2+CH2COZ+R34C5H11 1.2E+0012 0.000 17000.0 ! MK 1283 ! DUPLICATE !C7H14OK+R3OOH=>H2O2+CH2COZ+R34C5H11 1.6E+0012 0.000 15500.0 ! MK 1284 ! DUPLICATE !C7H14OK+R4CH3=>CH4+CH2COZ+R34C5H11 6.0E-0001 4.000 8200.0 ! MK 1285 ! DUPLICATE !C7H14OK+R4CH3=>CH4+CH2COZ+R34C5H11 8.0E+0011 0.000 9600.0 ! MK 1286 ! DUPLICATE !C7H14OK+R8CH3OO=>CH3OOH+CH2COZ+R34C5H11 1.2E+0013 0.000 20000.0 ! MK 1287 ! DUPLICATE !C7H14OK+R8CH3OO=>CH3OOH+CH2COZ+R34C5H11 1.2E+0013 0.000 17500.0 ! MK 1288 ! DUPLICATE !C7H14OK+R11C2H5=>C2H6+CH2COZ+R34C5H11 6.0E+0011 0.000 13500.0 ! MK 1289 ! DUPLICATE !C7H14OK+R11C2H5=>C2H6+CH2COZ+R34C5H11 8.0E+0011 0.000 11000.0 ! MK 1290 ! DUPLICATE C5H10OK+R1H=>H2+CH2COZ+R19C3H7 5.7E+0007 2.000 7700.0 ! MK 1291 DUPLICATE C5H10OK+R1H=>H2+CH2COZ+R19C3H7 1.8E+0007 2.000 5000.0 ! MK 1292 DUPLICATE C5H10OK+R2OH=>H2O+CH2COZ+R19C3H7 5.4E+0006 2.000 450.0 ! MK 1293 DUPLICATE C5H10OK+R2OH=>H2O+CH2COZ+R19C3H7 5.2E+0006 2.000 -765.0 ! MK 1294 DUPLICATE C5H10OK+R3OOH=>H2O2+CH2COZ+R19C3H7 1.2E+0012 0.000 17000.0 ! MK 1295 DUPLICATE C5H10OK+R3OOH=>H2O2+CH2COZ+R19C3H7 8.0E+0011 0.000 15500.0 ! MK 1296 DUPLICATE C5H10OK+R4CH3=>CH4+CH2COZ+R19C3H7 6.0E-0001 4.000 8200.0 ! MK 1297 DUPLICATE C5H10OK+R4CH3=>CH4+CH2COZ+R19C3H7 4.0E+0011 0.000 9600.0 ! MK 1298 DUPLICATE C5H10OK+R8CH3OO=>CH3OOH+CH2COZ+R19C3H7 1.2E+0013 0.000 20000.0 ! MK 1299 DUPLICATE C5H10OK+R8CH3OO=>CH3OOH+CH2COZ+R19C3H7 6.0E+0012 0.000 17500.0 ! MK 1300 DUPLICATE C5H10OK+R11C2H5=>C2H6+CH2COZ+R19C3H7 6.0E+0011 0.000 13500.0 ! MK 1301 DUPLICATE C5H10OK+R11C2H5=>C2H6+CH2COZ+R19C3H7 4.0E+0011 0.000 11000.0 ! MK 1302 DUPLICATE ! Unsaturated ester reactions ! Esters metatesis ! Ester with aldehyde function metathesis ! Ester with ceton function metathesis ! Addition on unsaturated esters ! Carboxylic acid reactions ! Carboxylic acid metathesis ! Carboxylic acid decomposition ! Alkohol ene to dienes C3H6OLY+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 1303 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 1304 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 1305 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 1306 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 1307 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 1308 C4H8OLY+R1H=>H2+HCHO+RC3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 1309 C4H8OLY+R2OH=>H2O+HCHO+RC3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 1310 C4H8OLY+R3OOH=>H2O2+HCHO+RC3H5Y 6.4E+0003 2.600 12400.0 ! ROH 1311 C4H8OLY+R4CH3=>CH4+HCHO+RC3H5Y 1.0E+0011 0.000 7300.0 ! ROH 1312 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+RC3H5Y 1.0E+0012 0.000 14550.0 ! ROH 1313 C4H8OLY+R11C2H5=>C2H6+HCHO+RC3H5Y 1.5E+0000 3.500 4140.0 ! ROH 1314 C5H10OLY+R1H=>H2+HCHO+RC4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 1315 C5H10OLY+R2OH=>H2O+HCHO+RC4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 1316 C5H10OLY+R3OOH=>H2O2+HCHO+RC4H7Y 6.4E+0003 2.600 12400.0 ! ROH 1317 C5H10OLY+R4CH3=>CH4+HCHO+RC4H7Y 1.0E+0011 0.000 7300.0 ! ROH 1318 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+RC4H7Y 1.0E+0012 0.000 14550.0 ! ROH 1319 C5H10OLY+R11C2H5=>C2H6+HCHO+RC4H7Y 1.5E+0000 3.500 4140.0 ! ROH 1320 C6H12OLY+R1H=>H2+HCHO+RC5H9Y 5.4E+0004 2.500 -1900.0 ! ROH 1321 C6H12OLY+R2OH=>H2O+HCHO+RC5H9Y 3.0E+0006 2.000 -1520.0 ! ROH 1322 C6H12OLY+R3OOH=>H2O2+HCHO+RC5H9Y 6.4E+0003 2.600 12400.0 ! ROH 1323 C6H12OLY+R4CH3=>CH4+HCHO+RC5H9Y 1.0E+0011 0.000 7300.0 ! ROH 1324 C6H12OLY+R8CH3OO=>CH3OOH+HCHO+RC5H9Y 1.0E+0012 0.000 14550.0 ! ROH 1325 C6H12OLY+R11C2H5=>C2H6+HCHO+RC5H9Y 1.5E+0000 3.500 4140.0 ! ROH 1326 ! Additions on dienes C4H6Z2+R2OH=>RC3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1327 C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 1328 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 1329 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 1330 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1331 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1332 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 1333 C7H12Y2+R1H=>H2+C4H6Z2+RC3H5Y 1.0E+0005 2.500 -1900.0 ! AD 1334 C7H12Y2+R2OH=>H2O+C4H6Z2+RC3H5Y 6.0E+0006 2.000 -1520.0 ! AD 1335 C7H12Y2+R3OOH=>H2O2+C4H6Z2+RC3H5Y 1.2E+0004 2.600 12400.0 ! AD 1336 C7H12Y2+R4CH3=>CH4+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 1337 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 1338 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+RC3H5Y 3.0E+0000 3.500 4140.0 ! AD 1339 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 1340 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 1341 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 1342 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1343 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1344 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 1345 C9H16Y2+R1H=>H2+C4H6Z2+RC3H5Y+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 1346 C9H16Y2+R2OH=>H2O+C4H6Z2+RC3H5Y+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 1347 C9H16Y2+R3OOH=>H2O2+C4H6Z2+RC3H5Y+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 1348 C9H16Y2+R4CH3=>CH4+C4H6Z2+RC3H5Y+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1349 C9H16Y2+R8CH3OO=>CH3OOH+C4H6Z2+RC3H5Y+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1350 C9H16Y2+R11C2H5=>C2H6+C4H6Z2+RC3H5Y+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 1351 C10H18Y2+R1H=>H2+C4H6Z2+R10C2H3V+2C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 1352 C10H18Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+2C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 1353 C10H18Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+2C2H4Z 1.2E+0004 2.600 12400.0 ! AD 1354 C10H18Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+2C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1355 C10H18Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+2C2H4Z 2.0E+0011 0.000 7300.0 ! AD 1356 C10H18Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+2C2H4Z 3.0E+0000 3.500 4140.0 ! AD 1357 ! Diels Alder ! .Y termination RC3H5Y+R1H=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 1358 RC3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 1359 RC3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 1360 RC3H5Y+R4CH3=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 1361 RC3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 1362 RC3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 1363 RC3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 1364 RC3H5Y+R11C2H5=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 1365 RC4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 1366 RC4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 1367 RC4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 1368 RC4H7Y+R4CH3=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 1369 RC4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 1370 RC4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 1371 RC4H7Y+R8CH3OO=>HCHO+R7CH3O+RC3H5Y 1.0E+0013 0.000 0.0 ! TER 1372 RC4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 1373 RC5H9Y+R1H=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 1374 RC5H9Y+R2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 1375 RC5H9Y+R3OOH=>C5H10O2PY 5.0E+0012 0.000 0.0 ! TER 1376 RC5H9Y+R4CH3=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 1377 RC5H9Y+R5CHO=>C6H10OAY 1.0E+0013 0.000 0.0 ! TER 1378 RC5H9Y+R6CH2OH=>C6H12OLY 1.0E+0013 0.000 0.0 ! TER 1379 RC5H9Y+R8CH3OO=>HCHO+R7CH3O+RC4H7Y 1.0E+0013 0.000 0.0 ! TER 1380 RC5H9Y+R11C2H5=>M32C7H14Z 3.3E+0012 0.000 0.0 ! TER 1381 RC5H9Y+R11C2H5=>M31C7H14Z 3.3E+0012 0.000 0.0 ! TER 1382 RC5H9Y+R11C2H5=>M30C7H14Z 3.3E+0012 0.000 0.0 ! TER 1383 RC3H5Y+RC3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 1384 !RC3H5Y+RC4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 1385 RC3H5Y+RC5H9Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 1386 RC4H7Y+RC4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 1387 RC4H7Y+RC5H9Y=>C9H16Y2 1.0E+0013 0.000 0.0 ! TER 1388 RC5H9Y+RC5H9Y=>C10H18Y2 1.0E+0013 0.000 0.0 ! TER 1389 ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ !REACTIONS DE B4CH! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !REACTIONS DE B5CH2! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2HT+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2T+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 !(8,-8)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2T+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !REACTIONS DE CH4! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !REACTIONS DE R9C2HT! R9C2HT+B6CH2=C2H2T+B4CH 1.8E13 0. 0. !(21,-21)! R9C2HT+B5CH2=C2H2T+B4CH 1.8E13 0. 0. !(22,-22)! R9C2HT+CH4=C2H2T+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2T! C2H2T+M=R9C2HT+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H2T+R1H=R9C2HT+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3V! R10C2H3V(+M)=C2H2T+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2T+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2T+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2T+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2T 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2HT=2C2H2T 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2T 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2T+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2HT=C2H2T+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2T+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !REACTIONS DE C2H6! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2HT=C2H2T+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !REACTIONS DE B1O! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2HT=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2T=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2T=R12CHCOV+R1H 5.06E06 2.1 1.6E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 !(77,-77)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 !(78,-78)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2HT=C2H2T+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2HT=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2HT=R12CHCOV+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2T=R9C2HT+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2T=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2T=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2T+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2HT=C2H2T+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !REACTIONS DE HCHO! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E7 1.63 -1.06E3 !(131,-131) ; nouvelles données M. Cord ! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2HT=HCHO+C2H2T 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !REACTIONS DE R6CH2OH! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2HT=C2H2T+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2HT=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2HT=C2H2T+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2T=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !REACTIONS DE CH3OH! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2HT=C2H2T+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2HT=C2H2T+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOVD! R12CHCOV+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOV+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOV+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOV+B5CH2=R9C2HT+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOV+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOV+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOV+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COZD! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOV+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOV+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOV+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOV+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !REACTIONS DE R14CH3CO! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3!(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3!(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !REACTIONS DE R13CH2CHO! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3!(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3!(214,-214)! !REACTIONS DE CH3CHO! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !REACTIONS DE C2H4O#! C2H4OE#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4OE#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4OE#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4OE#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4OE#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4OE#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4OE#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4OE#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4OE#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4OE#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4OE#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4OE#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4OE#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4OE#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4OE#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4OE#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4OE#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4OE#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4OE#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !REACTIONS DE R15C2H5O! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !Réactions de la base alcool ! béta-scissions: C2H4Z+R2OH(+M)=R24C2H4OH(+M) 5.420E+12 0.0 0.0 LOW / 1.19E27 -3.1 0.0 / R24C2H4OH=R1H+CH3CHO 3.000E+13 0.0 34800.0 R25C2H4OH=CH3CHO+R1H 3.000E+13 0.0 38000.0 ! 3H primaire R25C2H4OH+M=CH3CHO+R1H+M 5.000E+13 0.0 21860.0 ! Konnov ! isomérisation : R24C2H4OH=R25C2H4OH 1.000E+11 0.0 27000.0 ! Konnov !oxydations : R24C2H4OH+O2=CH3CHO+R3OOH 1.600E+12 0.0 5000.0 R25C2H4OH+O2=CH3CHO+R3OOH 8.400E+15 -1.20 0.0 ! Konnov DUPLICATE R25C2H4OH+O2=CH3CHO+R3OOH 4.800E+14 0.0 5000.0 ! Konnov DUPLICATE R25C2H4OH+R1H=CH3CHO+H2 2.000E+13 0.0 0.0 R25C2H4OH+R2OH=CH3CHO+H2O 1.500E+13 0.0 0.0 R25C2H4OH+B1O=CH3CHO+R2OH 9.040E+13 0.0 0.0 !!!!!! Réactions de l'éthanol (à substituer aux réactions de l'éthanol dans la base C0-C2) !Amorçage bimoléculaire de l'éthanol C2H5OH+O2=R24C2H4OH+R3OOH 4.000E+13 0.0 50900.0 C2H5OH+O2=R25C2H4OH+R3OOH 4.000E+13 0.0 51200.0 !Métathèse de l'éthanol C2H5OH C2H5OH+R2OH=R24C2H4OH+H2O 2.563E+06 2.06 860.0 C2H5OH+R2OH=R25C2H4OH+H2O 3.000E+13 0.0 5960.0 C2H5OH+B1O=R25C2H4OH+R2OH 6.000E+05 2.46 1850.0 C2H5OH+B1O=R24C2H4OH+R2OH 5.000E+12 0.0 4411.0 C2H5OH+R1H=R25C2H4OH+H2 4.400E+12 0.0 4570.0 C2H5OH+R3OOH=R25C2H4OH+H2O2 2.000E+13 0.0 17000.0 C2H5OH+R4CH3=R25C2H4OH+CH4 4.000E+11 0.0 9700.0 C2H5OH+R4CH3=R24C2H4OH+CH4 3.000E+00 4.0 10480.0 C2H5OH+R1H=R24C2H4OH+H2 2.000E+12 0.0 9500.0 C2H5OH+R11C2H5=R24C2H4OH+C2H6 1.500E+12 0.0 11700.0 C2H5OH+R11C2H5=R25C2H4OH+C2H6 4.000E+13 0.0 10000.0 C2H5OH+R6CH2OH=R25C2H4OH+CH3OH 4.000E+11 0.0 9700.0 C2H5OH+R7CH3O=R25C2H4OH+CH3OH 2.000E+11 0.0 7000.0 C2H5OH+R15C2H5O=C2H5OH+R25C2H4OH 2.000E+11 0.0 7000.0 !REACTIONS DE O2! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ HE/0.35/ N2/0.67/ O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2HT=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2HT=R12CHCOV+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2T=R9C2HT+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2T=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! O2+R10C2H3V=C2H2T+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOV=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4OE#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3OOH! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2HT=R12CHCOV+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2T=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4OE#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E5 2.18 17.9E3 !(304,-304); nouvelles donnees M. Cord ! R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4OE#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 !(314)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW /5.53E19 -0.76 0.00 / TROE /0.5 1 1.E8/ H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 !(-314)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW /3.0E17 0.0 45.5E3/ TROE /0.5 1. 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !REACTIONS DE CO2! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !REACTIONS DE R8CH3OO! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2HT=R7CH3O+R12CHCOV 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2T=CH3OOH+R9C2HT 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4OE#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOV 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4OE#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !REACTIONS DE CH3OOH! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2T=C2H5OOH+R9C2HT 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4OE#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOV 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4OE#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !REACTIONS DE R16C2H4OOH! R16C2H4OOH=C2H4OE#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5OOH C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2HT=>CH3CHO+R2OH+C2H2T 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4OE#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! !R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 3.07E11 0. -1.84E3 R18CH3COOO+R3OOH=CH3COOH+O2+B1O 7.83E10 0. -1.84E3 !Formation de l'acide acétique R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COOOH! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS DE R21CH3OCO = CH3-O-C(.)=O R4CH3+CO2=R21CH3OCO 4.76E7 1.54 3.47E4 ! ! R7CH3O+B2CO=R21CH3OCO 1.55E6 2.02 5.73E3 ! ! ! REACTIONS DE R22CO2H = O=C(.)-OH R22CO2H(+M)=B2CO+R2OH(+M) 5.9E+12 0.53 33980 ! Larson LOW / 2.20E23 -1.83 35260.0 / R22CO2H(+M)=CO2+R1H(+M) 1.7E+12 0.31 32920 ! Larson LOW / 2.9E26 -3.02 35070.0 / ! REACTION DE R23C2H3O2B R23C2H3O2B=>CO2+R4CH3 1.70E9 1.0 38640 !******************************************************** !REACTIONS PRODUISANT DES C2+ RADICALAIRES C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS PRODUISANT DES C2+ MOLECULAIRES !REACTIONS DE R9C2HT! !R9C2HT+R9C2HT=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2T! !C2H2T+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2T+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2T+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2T+R9C2HT=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2T+C2H2T=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2HT=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2T=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !R10C2H3V+R10C2H3V=>C4H6YZ 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2HT=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6YZ+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! !R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHOZ+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHOZ+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHOZ+R1H=B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !.C3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !.C3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !.C3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! ! !Reactions de RC3H5O3 RC3H5O3+R3OOH=R11C2H5+CO2+R2OH+O2 3.07E11 0. -1.84E3 RC3H5O3+R3OOH=C2H5COOH+O2+B1O 7.83E10 0. -1.84E3 !Formation de l'acide propanoïque CH3CHO+R2OH=CH3CHOOH 6.32E+06 1.63 04280.0 CH3CHOOH=CH3COOH+R1H 1.10e+14 0.00 14900.0 !Réactions ajoutées (Olivier, PAG) R69C7H15O4UP=>R2OH+C7H14O3KP1 2.9E+0008 1.000 20500.0 ! R76C7H15O4UP=>R2OH+C7H14O3KP2 2.9E+0008 1.000 20500.0 ! R88C7H15O4UP=>R2OH+C7H14O3KP3 2.9E+0008 1.000 20500.0 ! R98C7H15O4UP=>R2OH+C7H14O3KP4 2.9E+0008 1.000 20500.0 ! ! ! Ketohydroperoxide decomposition ! C7H14O3KP1=>R2OH+C7H13O2KP1 1.5E+0016 0.000 43000.0 ! C7H14O3KP2=>R2OH+C7H13O2KP2 1.5E+0016 0.000 43000.0 ! C7H14O3KP3=>R2OH+C7H13O2KP3 1.5E+0016 0.000 43000.0 ! C7H14O3KP4=>R2OH+C7H13O2KP4 1.5E+0016 0.000 43000.0 ! C7H14O3KP1=>H2O+C7H12O2-24 1.28E+007 2.250 44950.0 !PAG C7H14O3KP2=>H2O+C7H12O2-13 1.28E+007 2.250 44950.0 ! C7H14O3KP3=>H2O+C7H12O2-24 1.28E+007 2.250 44950.0 ! C7H14O3KP4=>H2O+C7H12O2-35 1.28E+007 2.250 44950.0 ! !Reactions des radicaux C7H13O2KPi C7H13O2KP1+O2=>C7H12O2-24+R3OOH 9.04E+0009 0.000 00000.0 !0 au lieu de 400 C7H13O2KP2+O2=>C7H12O2-13+R3OOH 9.04E+0009 0.000 00000.0 C7H13O2KP3+O2=>C7H12O2-24+R3OOH 9.04E+0009 0.000 00000.0 C7H13O2KP4+O2=>C7H12O2-35+R3OOH 9.04E+0009 0.000 00000.0 !C7H13O2KP1=>CH3CHO+C3H7COCH2 5.25E+0013 0.000 11690.0 !Rauk et al., 2003 - CH3CH2CH(CH3)O = CH3CHO + ·C2H5 !C7H13O2KP2=>C5H10OA+R13CH2CHO 5.25E+0013 0.000 11690.0 !C7H13O2KP3=>C4H8OA+CH3COCH2 5.25E+0013 0.000 11690.0 !C7H13O2KP4=>C2H5CHO+C2H5COCH2 5.25E+0013 0.000 11690.0 !C7H13O2KP1=>C7H12O2-24+R1H 1.51E+0015 0.000 18070.0 !Rauk et al., 2003 - CH3CH2CH(CH3)O = C2H5COCH3 + H· !A*100 !C7H13O2KP2=>C7H12O2-13+R1H 1.51E+0015 0.000 18070.0 !C7H13O2KP3=>C7H12O2-24+R1H 1.51E+0015 0.000 18070.0 !C7H13O2KP4=>C7H12O2-35+R1H 1.51E+0015 0.000 18070.0 ! !Beta-scission de la laison C-C au pied C7H13O2KP1=>CH3CHO+C3H7COCH2 2.90E+0012 0.380 11080.0 !Calcul PAG C7H13O2KP2=>C5H10OA+R13CH2CHO 2.90E+0012 0.380 11080.0 C7H13O2KP3=>C4H8OA+CH3COCH2 2.90E+0012 0.380 11080.0 C7H13O2KP4=>C2H5CHO+C2H5COCH2 2.90E+0012 0.380 11080.0 ! !Beta-scission de la laison C-H au pied C7H13O2KP1=>C7H12O2-24+R1H 2.43E+0009 1.420 19380.0 !Calcul PAG duplicate C7H13O2KP2=>C7H12O2-13+R1H 2.43E+0009 1.420 19380.0 duplicate C7H13O2KP3=>C7H12O2-24+R1H 2.43E+0009 1.420 19380.0 duplicate C7H13O2KP4=>C7H12O2-35+R1H 2.43E+0009 1.420 19380.0 duplicate ! !Iso 3 centres + beta-scission C7H13O2KP1=>C7H12O2-24+R1H 74.92 3.490 19800.0 !Calcul PAG duplicate C7H13O2KP2=>C7H12O2-13+R1H 74.92 3.490 19800.0 duplicate C7H13O2KP3=>C7H12O2-24+R1H 74.92 3.490 19800.0 duplicate C7H13O2KP4=>C7H12O2-35+R1H 74.92 3.490 19800.0 duplicate ! !Iso 5 centres + beta-scission C7H13O2KP1=>C7H12O2-24+R1H 0.452 3.840 16850.0 !Calcul PAG duplicate C7H13O2KP2=>C7H12O2-13+R1H 0.452 3.840 16850.0 duplicate C7H13O2KP3=>C7H12O2-24+R1H 0.452 3.840 16850.0 duplicate C7H13O2KP4=>C7H12O2-35+R1H 0.452 3.840 16850.0 duplicate ! C3H7COCH2+2O2=>2B2CO+R1H+2R2OH+C2H5CHO 9.0E+0018 -2.500 0.0 CH3COCH2+2O2=>2B2CO+R1H+2R2OH+HCHO 9.0E+0018 -2.500 0.0 C2H5COCH2+2O2=>2B2CO+R1H+2R2OH+CH3CHO 9.0E+0018 -2.500 0.0 C7H14O3KP1+R2OH=>H2O+R2OH+C7H12O2-24 1.19e+0010 0.000 01680.0 C7H14O3KP2+R2OH=>H2O+R2OH+C7H12O2-13 1.19e+0010 0.000 01680.0 C7H14O3KP3+R2OH=>H2O+R2OH+C7H12O2-24 1.19e+0010 0.000 01680.0 C7H14O3KP4+R2OH=>H2O+R2OH+C7H12O2-35 1.19e+0010 0.000 01680.0 !Ajouté en janvier 2012 !(corrected thermo for the radicals) C7H16-1+CH3COCH2=>C2H6CO+R26C7H15 2.0E+0011 0.000 11000.0 ! ME 557 CN C7H16-1+CH3COCH2=>C2H6CO+R27C7H15 6.0E+0011 0.000 13500.0 ! ME 558 CR C7H16-1+CH3COCH2=>C2H6CO+R28C7H15 4.0E+0011 0.000 11000.0 ! ME 559 CN C7H16-1+CH3COCH2=>C2H6CO+R29C7H15 4.0E+0011 0.000 11000.0 ! ME 560 CN C7H16-1+C2H5COCH2=>C3H8CO+R26C7H15 2.0E+0011 0.000 11000.0 ! ME 557 CN C7H16-1+C2H5COCH2=>C3H8CO+R27C7H15 6.0E+0011 0.000 13500.0 ! ME 558 CR C7H16-1+C2H5COCH2=>C3H8CO+R28C7H15 4.0E+0011 0.000 11000.0 ! ME 559 CN C7H16-1+C2H5COCH2=>C3H8CO+R29C7H15 4.0E+0011 0.000 11000.0 ! ME 560 CN C7H16-1+C3H7COCH2=>C5H10OK+R26C7H15 2.0E+0011 0.000 11000.0 ! ME 557 CN C7H16-1+C3H7COCH2=>C5H10OK+R27C7H15 6.0E+0011 0.000 13500.0 ! ME 558 CR C7H16-1+C3H7COCH2=>C5H10OK+R28C7H15 4.0E+0011 0.000 11000.0 ! ME 559 CN C7H16-1+C3H7COCH2=>C5H10OK+R29C7H15 4.0E+0011 0.000 11000.0 ! ME 560 CN ! additional reaction paths (ZS) ! addition for 2-butenal production C7H13O2KP4=>C4H6OAY+R19C3H7 6.319E+19 -1.930 11130.0 RC5H9Y+R3OOH<=>C5H9O2KP+R2OH 19.0E+12 0.000 0.000E+00 C5H9O2KP<=>C4H6OAY+R4CH3 5.983E+15 -1.130 9940.0 ! MVK from 2-pentanone C5H10OK+R2OH=>H2O+C4H6OKZ+R4CH3 2.50E+12 0.000 0.000E+00 C5H10OK+R3OOH=>H2O2+C4H6OKZ+R4CH3 5.00E+12 0.000 1.770E+04 ! MVK from 2-hexanone C6H12OK+R2OH=>H2O+C4H6OKZ+R11C2H5 2.50E+12 0.000 0.000E+00 C6H12OK+R3OOH=>H2O2+C4H6OKZ+R11C2H5 5.00E+12 0.000 1.770E+04 ! MVK from 2-heptanone !C7H14OK2+R2OH=>H2O+C4H6OKZ+R19C3H7 2.50E+12 0.000 0.000E+00 C7H14OK2+R2OH=>H2O+C4H6OKZ+R19C3H7 1.25E+12 0.000 0.000E+00 C7H14OK2+R3OOH=>H2O2+C4H6OKZ+R19C3H7 5.00E+12 0.000 1.770E+04 ! 1,3-butadiene ! add these pathways (use same branching ratio) C4H6Z2+R2OH<=>R11C2H5+CH2COZ 1.4E+0012 0.000 -1040.0 C4H6Z2+R2OH<=>R10C2H3V+CH3CHO 1.4E+0012 0.000 -1040.0 ! 1,3-pentadiene reactions ! consumption C5H8Y2+R2OH<=>HCHO+RC4H7Y 1.000E+12 0.000 0.000E+00 C5H8Y2+R2OH<=>C2H3CHOZ+R11C2H5 1.000E+12 0.000 0.000E+00 C5H8Y2+R2OH<=>CH3CHO+RC3H5Y 1.000E+12 0.000 0.000E+00 ! consider formation via C6 olefin C6H12Z+R1H=>H2+C5H8Y2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 949 DUPLICATE C6H12Z+R1H=>H2+C5H8Y2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 950 DUPLICATE C6H12Z+R1H=>H2+C5H8Y2+R4CH3 1.8E+0007 2.000 5000.0 ! MZ 951 DUPLICATE !C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 952 ! DUPLICATE !C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 953 ! DUPLICATE !C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 5.2E+0006 2.000 -765.0 ! MZ 954 ! DUPLICATE C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 1.5E+0006 2.000 -1520.0 ! MZ 952 DUPLICATE C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 1.35E+0006 2.000 450.0 ! MZ 953 DUPLICATE C6H12Z+R2OH=>H2O+C5H8Y2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 954 DUPLICATE C6H12Z+R3OOH=>H2O2+C5H8Y2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 955 DUPLICATE C6H12Z+R3OOH=>H2O2+C5H8Y2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 956 DUPLICATE C6H12Z+R3OOH=>H2O2+C5H8Y2+R4CH3 8.0E+0011 0.000 15500.0 ! MZ 957 DUPLICATE C6H12Z+R4CH3=>CH4+C5H8Y2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 958 DUPLICATE C6H12Z+R4CH3=>CH4+C5H8Y2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 959 DUPLICATE C6H12Z+R4CH3=>CH4+C5H8Y2+R4CH3 4.0E+0011 0.000 9600.0 ! MZ 960 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C5H8Y2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 961 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C5H8Y2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 962 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C5H8Y2+R4CH3 6.0E+0012 0.000 17500.0 ! MZ 963 DUPLICATE C6H12Z+R11C2H5=>C2H6+C5H8Y2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 964 DUPLICATE C6H12Z+R11C2H5=>C2H6+C5H8Y2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 965 DUPLICATE C6H12Z+R11C2H5=>C2H6+C5H8Y2+R4CH3 4.0E+0011 0.000 11000.0 ! MZ 966 DUPLICATE ! 1,4 heptadiene (k x 3) RC3H5Y+RC4H7Y=>C7H12Y2 1.0E+0014 0.000 0.0 ! integrate into Nancy mech. M31C7H14Z+R1H<=>R143C7H13Z+H2 1.300E+06 2.40 4.471E+03 M31C7H14Z+R2OH<=>R143C7H13Z+H2O 4.670E+07 1.61 -3.500E+01 M31C7H14Z+R4CH3<=>R143C7H13Z+CH4 1.510E+00 3.46 5.481E+03 M31C7H14Z+R3OOH<=>R143C7H13Z+H2O2 9.640E+03 2.60 1.391E+04 M31C7H14Z+R7CH3O<=>R143C7H13Z+CH3OH 1.450E+11 0.00 4.571E+03 R143C7H13Z+O2<=>C7H13OO 3.0E+12 0.00 0.00 ! 2-hexanone mechanism ! R142C6H13+O2<=>C6H13O2 3.0E+12 0.00 0.00 R144C6H13+O2<=>C6H13O2 3.0E+12 0.00 0.00 C6H13O2<=>C6H12OOH 3.3E+09 1.00 3.25E+04 C6H12OOH<=>C6H12OK+R2OH 1.9E+09 0.0 7.5E+03 C6H12OK+R1H=>H2+CH2COZ+R20C4H9 5.7E+0007 2.000 7700.0 ! MK 1291 DUPLICATE C6H12OK+R1H=>H2+CH2COZ+R20C4H9 1.8E+0007 2.000 5000.0 ! MK 1292 DUPLICATE C6H12OK+R2OH=>H2O+CH2COZ+R20C4H9 5.4E+0006 2.000 450.0 ! MK 1293 DUPLICATE C6H12OK+R2OH=>H2O+CH2COZ+R20C4H9 5.2E+0006 2.000 -765.0 ! MK 1294 DUPLICATE C6H12OK+R3OOH=>H2O2+CH2COZ+R20C4H9 1.2E+0012 0.000 17000.0 ! MK 1295 DUPLICATE C6H12OK+R3OOH=>H2O2+CH2COZ+R20C4H9 8.0E+0011 0.000 15500.0 ! MK 1296 DUPLICATE C6H12OK+R4CH3=>CH4+CH2COZ+R20C4H9 6.0E-0001 4.000 8200.0 ! MK 1297 DUPLICATE C6H12OK+R4CH3=>CH4+CH2COZ+R20C4H9 4.0E+0011 0.000 9600.0 ! MK 1298 DUPLICATE C6H12OK+R8CH3OO=>CH3OOH+CH2COZ+R20C4H9 1.2E+0013 0.000 20000.0 ! MK 1299 DUPLICATE C6H12OK+R8CH3OO=>CH3OOH+CH2COZ+R20C4H9 6.0E+0012 0.000 17500.0 ! MK 1300 DUPLICATE C6H12OK+R11C2H5=>C2H6+CH2COZ+R20C4H9 6.0E+0011 0.000 13500.0 ! MK 1301 DUPLICATE C6H12OK+R11C2H5=>C2H6+CH2COZ+R20C4H9 4.0E+0011 0.000 11000.0 ! MK 1302 DUPLICATE ! ! delumping of heptanones R71C7H15O2P<=>R2OH+C7H14OK4 1.0E+0009 0.000 7500.0 R90C7H15O2P<=>R2OH+C7H14OK2 0.5E+0009 0.000 7500.0 R101C7H15O2P<=>R2OH+C7H14OK3 0.5E+0009 0.000 7500.0 ! C7H14OK2+R1H=>H2+CH2COZ+R34C5H11 5.7E+0007 2.000 7700.0 ! MK 1279 DUPLICATE C7H14OK2+R1H=>H2+CH2COZ+R34C5H11 3.6E+0007 2.000 5000.0 ! MK 1280 DUPLICATE !C7H14OK2+R2OH=>H2O+CH2COZ+R34C5H11 5.4E+0006 2.000 450.0 ! MK 1281 ! DUPLICATE !C7H14OK2+R2OH=>H2O+CH2COZ+R34C5H11 1.0E+0007 2.000 -765.0 ! MK 1282 ! DUPLICATE C7H14OK2+R2OH=>H2O+CH2COZ+R34C5H11 1.1E+0007 2.000 450.0 ! MK 1281 DUPLICATE C7H14OK2+R2OH=>H2O+CH2COZ+R34C5H11 2.0E+0007 2.000 -765.0 ! MK 1282 DUPLICATE C7H14OK2+R3OOH=>H2O2+CH2COZ+R34C5H11 1.2E+0012 0.000 17000.0 ! MK 1283 DUPLICATE C7H14OK2+R3OOH=>H2O2+CH2COZ+R34C5H11 1.6E+0012 0.000 15500.0 ! MK 1284 DUPLICATE C7H14OK2+R4CH3=>CH4+CH2COZ+R34C5H11 6.0E-0001 4.000 8200.0 ! MK 1285 DUPLICATE C7H14OK2+R4CH3=>CH4+CH2COZ+R34C5H11 8.0E+0011 0.000 9600.0 ! MK 1286 DUPLICATE C7H14OK2+R8CH3OO=>CH3OOH+CH2COZ+R34C5H11 1.2E+0013 0.000 20000.0 ! MK 1287 DUPLICATE C7H14OK2+R8CH3OO=>CH3OOH+CH2COZ+R34C5H11 1.2E+0013 0.000 17500.0 ! MK 1288 DUPLICATE C7H14OK2+R11C2H5=>C2H6+CH2COZ+R34C5H11 6.0E+0011 0.000 13500.0 ! MK 1289 DUPLICATE C7H14OK2+R11C2H5=>C2H6+CH2COZ+R34C5H11 8.0E+0011 0.000 11000.0 ! MK 1290 DUPLICATE ! C7H14OK3+R1H=>H2+CH3CHCOZ+R20C4H9 5.7E+0007 2.000 7700.0 DUPLICATE C7H14OK3+R1H=>H2+CH3CHCOZ+R20C4H9 3.6E+0007 2.000 5000.0 DUPLICATE !C7H14OK3+R2OH=>H2O+CH3CHCOZ+R20C4H9 5.4E+0006 2.000 450.0 ! DUPLICATE !C7H14OK3+R2OH=>H2O+CH3CHCOZ+R20C4H9 1.0E+0007 2.000 -765.0 ! DUPLICATE C7H14OK3+R2OH=>H2O+CH3CHCOZ+R20C4H9 1.1E+0007 2.000 450.0 DUPLICATE C7H14OK3+R2OH=>H2O+CH3CHCOZ+R20C4H9 2.0E+0007 2.000 -765.0 DUPLICATE C7H14OK3+R3OOH=>H2O2+CH3CHCOZ+R20C4H9 1.2E+0012 0.000 17000.0 DUPLICATE C7H14OK3+R3OOH=>H2O2+CH3CHCOZ+R20C4H9 1.6E+0012 0.000 15500.0 DUPLICATE C7H14OK3+R4CH3=>CH4+CH3CHCOZ+R20C4H9 6.0E-0001 4.000 8200.0 DUPLICATE C7H14OK3+R4CH3=>CH4+CH3CHCOZ+R20C4H9 8.0E+0011 0.000 9600.0 DUPLICATE C7H14OK3+R8CH3OO=>CH3OOH+CH3CHCOZ+R20C4H9 1.2E+0013 0.000 20000.0 DUPLICATE C7H14OK3+R8CH3OO=>CH3OOH+CH3CHCOZ+R20C4H9 1.2E+0013 0.000 17500.0 DUPLICATE C7H14OK3+R11C2H5=>C2H6+CH3CHCOZ+R20C4H9 6.0E+0011 0.000 13500.0 DUPLICATE C7H14OK3+R11C2H5=>C2H6+CH3CHCOZ+R20C4H9 8.0E+0011 0.000 11000.0 DUPLICATE ! C7H14OK4+R1H=>H2+C2H5CHCOZ+R19C3H7 5.7E+0007 2.000 7700.0 DUPLICATE C7H14OK4+R1H=>H2+C2H5CHCOZ+R19C3H7 3.6E+0007 2.000 5000.0 DUPLICATE C7H14OK4+R2OH=>H2O+C2H5CHCOZ+R19C3H7 5.4E+0006 2.000 450.0 DUPLICATE C7H14OK4+R2OH=>H2O+C2H5CHCOZ+R19C3H7 1.0E+0007 2.000 -765.0 DUPLICATE C7H14OK4+R3OOH=>H2O2+C2H5CHCOZ+R19C3H7 1.2E+0012 0.000 17000.0 DUPLICATE C7H14OK4+R3OOH=>H2O2+C2H5CHCOZ+R19C3H7 1.6E+0012 0.000 15500.0 DUPLICATE C7H14OK4+R4CH3=>CH4+C2H5CHCOZ+R19C3H7 6.0E-0001 4.000 8200.0 DUPLICATE C7H14OK4+R4CH3=>CH4+C2H5CHCOZ+R19C3H7 8.0E+0011 0.000 9600.0 DUPLICATE C7H14OK4+R8CH3OO=>CH3OOH+C2H5CHCOZ+R19C3H7 1.2E+0013 0.000 20000.0 DUPLICATE C7H14OK4+R8CH3OO=>CH3OOH+C2H5CHCOZ+R19C3H7 1.2E+0013 0.000 17500.0 DUPLICATE C7H14OK4+R11C2H5=>C2H6+C2H5CHCOZ+R19C3H7 6.0E+0011 0.000 13500.0 DUPLICATE C7H14OK4+R11C2H5=>C2H6+C2H5CHCOZ+R19C3H7 8.0E+0011 0.000 11000.0 DUPLICATE R39C4H9O2P=>C3H8CO+R2OH 1.0E+0014 0.000 0.0 R4CH3+RC3H5O<=>C3H8CO 1.59E+14 -0.41 1.71E+02 R11C2H5+R14CH3CO<=>C3H8CO 1.93E+14 -0.32 0.00 R4CH3+CH3COCH2<=>C3H8CO 1.44E+15 -0.48 2.98E+03 C3H8CO+R3OOH<=>C2H5COCH2+H2O2 2.380E+04 2.55 1.469E+04 C3H8CO+B1O<=>C2H5COCH2+R2OH 5.000E+12 0.00 5.962E+03 C3H8CO+R1H<=>C2H5COCH2+H2 9.300E+12 0.00 6.357E+03 C3H8CO+O2<=>C2H5COCH2+R3OOH 2.050E+13 0.00 4.915E+04 C3H8CO+R4CH3<=>C2H5COCH2+CH4 1.620E+11 0.00 9.630E+03 CH3COCH2+HCHO<=>C2H6CO+R5CHO 6.31E+11 0.00 8516.0 CH3COCH2+CH3CHO<=>C2H6CO+R14CH3CO 6.31E+11 0.00 8516.0 C2H6CO+R2OH<=>CH3COCH2+H2O 3.440E+5 2.400 815.0 C2H6CO+R1H<=>CH3COCH2+H2 0.980E+06 2.43 5.160E+03 C2H6CO+B1O<=>CH3COCH2+R2OH 5.130E+11 0.21 4.890E+03 C2H6CO+R4CH3<=>CH3COCH2+CH4 3.960E+11 0.00 9.784E+03 C2H6CO+R7CH3O<=>CH3COCH2+CH3OH 4.340E+11 0.00 6.460E+03 C2H6CO+O2<=>CH3COCH2+R3OOH 6.030E+13 0.00 4.850E+04 C2H6CO+R3OOH<=>CH3COCH2+H2O2 1.700E+13 0.00 2.046E+04 ! Ea R60C7H15O2P=R101C7H15O2P 2.9E+0009 1.000 12300.0 R54C7H15O2P=R90C7H15O2P 2.9E+0009 1.000 12300.0 END