!*Supporting Information 2 for: *! !* STUDY OF THE LOW TEMPERATURE OXIDATION OF PROPANE *! !* *! !*Maximilien Cord1, Benoit Husson1, Juan Carlos Lizardo Huerta1, Olivier Herbinet1, *! !*Pierre-Alexandre Glaude1, René Fournet1, Baptiste Sirjean1, *! !*Frédérique Battin-Leclerc1, Manuel Ruiz-Lopez2, Zhandong Wang3, Mingfeng Xie3, *! !*Zhanjun Cheng3, Fei Qi3 *! !* 1Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, *! !*ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France *! !*2Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes *! !*Université de Lorraine, CNRS, Boulevard des Aiguillettes, BP 70239, *! !*54506 Vandœuvre-lès-Nancy, France *! !*3National Synchrotron Radiation Laboratory, University of Science and *! !*Technology of China, *! !*Hefei, Anhui 230029, P. R. China *! !* *! !*Supporting Information 1: The complete mechanism of the oxidation of propane *! !************************************************************************************! ELEMENTS H O C N HE AR END SPECIES ! 171 especes CH3COOHAC !Acide acetique ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C4H10 C2H5CHO C3H7OH-I C3H7OH-II C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C3H8O2P C3H8O2Pun !Hydroperoxyde primaire C3H8O2Pdeux !Hydroperoxyde secondaire RalkC3H7Oun !Alkoxy primaire RalkC3H7Odeux !Alkoxy secondaire C3H6O2PZ C4H8OA C4H8O2PZ C3H6O2PY C4H8O2PY C3H6O3KP C3H6O3AP OC3H5OA !Decomposition de l'AHP HOC3H5OA !Decomposition de l'AHP OC3H4OA !Decomposition de l'AHP ROC3H3OA !Decomposition de l'AHP RHOC3H4OA !Decomposition de l'AHP ROC3H3O3A !Decomposition de l'AHP RHOC3H4O3A !Decomposition de l'AHP C4H8O3KP C3H6O4P2Z C4H8O3AP C4H10OL C5H12 C6H14 C4H10O2P C3H6O4LKP !Decomposition du propene C3H4Z2 !Decomposition du propene C3H6OLZ !Decomposition du propene C3H8O3LP !Decomposition du propene C3H6O3LPZ !Decomposition du propene C4H6OAZ !Decomposition du propene C4H8OLZ !Decomposition du propene C6H10Z2 !Decomposition du propene ! Secondary molecules : C4H8Z C5H10Z C6H12Z C5H10OA C2H4OLY C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C5H8OAY C5H10OLY C8H14Y2 ! Cyclic primary molecules : C2H4OE#3 C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 C3H6O3E#3P C3H6O3E#4P C4H8O3E#3P C4H8O3E#4P C4H8O3E#5P hEC48#3 !Decomposition du propene hEC49#3 !Decomposition du propene hEC50#3 !Decomposition du propene hEC51#4 !Decomposition du propene ! Cyclic secondary molecules : C5H10OE#3 C6H12OE#3 C3H4O4E#4KP ! 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 R26C3H7 ! .ch(/ch3)2 R27C3H7O2U ! .o/o/ch2/ch2/ch3 R28C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R29C4H9 ! .ch(/ch3)/ch2/ch3 R30C3H7O2U ! .o/o/ch(/ch3)2 R31C3H7O2P ! .ch(/o/oh)/ch2/ch3 R32C3H7O2P ! .ch(/ch3)/ch2/o/oh R33C3H7O2P ! .ch2/ch2/ch2/o/oh R34C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R35C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R36C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R37C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R38C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R39C3H7O2P ! .c(/o/oh)(/ch3)2 R40C3H7O2P ! .ch2/ch(/o/oh)/ch3 R41C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 R42C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R43C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R44C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R45C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R46C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R47C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R48C4H9O2P ! .c(/o/oh)(/ch3)/ch2/ch3 R49C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 R50C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R51C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 R52C3H7O4UP ! .o/o/c(/o/oh)(/ch3)2 R53C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R54C3H7O4P2 ! .c(/o/oh)2/ch2/ch3 R55C3H7O4P2 ! .ch(/ch3)/ch(/o/oh)2 R56C3H7O4P2 ! .ch2/ch2/ch(/o/oh)2 R57C3H7O4P2 ! .c(/o/oh)(/ch3)/ch2/o/oh R58C3H7O4P2 ! .ch2/ch(/o/oh)/ch2/o/oh R59C3H7O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch3 R60C3H7O4P2 ! .ch(/o/oh)/ch2/ch2/o/oh R61C3H7O4P2 ! .ch(/ch2/o/oh)2 R62C4H9O4P2 ! .c(/o/oh)2/ch2/ch2/ch3 R63C4H9O4P2 ! .ch(/ch(/o/oh)2)/ch2/ch3 R64C4H9O4P2 ! .ch(/ch3)/ch2/ch(/o/oh)2 R65C4H9O4P2 ! .ch2/ch2/ch2/ch(/o/oh)2 R66C4H9O4P2 ! .c(/o/oh)(/ch2/o/oh)/ch2/ch3 R67C4H9O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch2/ch3 R68C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R69C4H9O4P2 ! .ch(/ch3)/ch(/o/oh)/ch2/o/oh R70C4H9O4P2 ! .ch2/ch2/ch(/o/oh)/ch2/o/oh R71C4H9O4P2 ! .c(/o/oh)(/ch3)/ch2/ch2/o/oh R72C4H9O4P2 ! .ch2/ch(/o/oh)/ch2/ch2/o/oh R73C4H9O4P2 ! .ch(/ch2/o/oh)/ch(/o/oh)/ch3 R74C4H9O4P2 ! .ch(/o/oh)/ch2/ch(/o/oh)/ch3 R75C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R76C4H9O4P2 ! .ch(/o/oh)/ch2/ch2/ch2/o/oh R77C4H9O4P2 ! .ch(/ch2/o/oh)/ch2/ch2/o/oh R78C4H9O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch3 R79C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R80C3H7O4P2 ! .ch2/c(/o/oh)2/ch3 R81C4H9O4P2 ! .ch2/c(/o/oh)2/ch2/ch3 R82C4H9O4P2 ! .ch(/ch3)/c(/o/oh)2/ch3 R83C4H9O4P2 ! .ch2/ch2/c(/o/oh)2/ch3 R84C4H9O4P2 ! .c(/o/oh)(/ch3)/ch(/o/oh)/ch3 R85C4H9O4P2 ! .ch2/ch(/o/oh)/ch(/o/oh)/ch3 !Radicaux du propene Rprop26C3H5Y ! .ch2/ch//ch2 Rprop28C3H7OL ! .ch(/ch3)/ch2/oh Rprop29C3H7OL ! .ch2/ch(/oh)/ch3 Rprop33C4H9 ! .ch2/ch(/ch3)2 Rprop36C3H5O2UZ ! .o/o/ch2/ch//ch2 Rprop38C3H7O3LU ! .o/o/ch(/ch3)/ch2/oh Rprop39C3H7O3LU ! .o/o/ch2/ch(/oh)/ch3 Rprop43C4H9O2U ! .o/o/ch2/ch(/ch3)2 Rprop48C3H7O3LP ! .ch2/ch(/o/oh)/ch2/oh Rprop49C3H7O3LP ! .ch(/oh)/ch(/o/oh)/ch3 Rprop50C3H7O3LP ! .c(/oh)(/ch3)/ch2/o/oh Rprop51C3H7O3LP ! .ch2/ch(/oh)/ch2/o/oh Rprop55C4H9O2P ! .c(/ch3)2/ch2/o/oh Rprop56C4H9O2P ! .ch2/ch(/ch3)/ch2/o/oh Rprop62C3H7O5LUP ! .o/o/ch2/ch(/o/oh)/ch2/oh Rprop63C3H7O5LUP ! .o/o/ch(/oh)/ch(/o/oh)/ch3 Rprop64C3H7O5LUP ! .o/o/c(/oh)(/ch3)/ch2/o/oh Rprop65C3H7O5LUP ! .o/o/ch2/ch(/oh)/ch2/o/oh Rprop69C4H9O4UP ! .o/o/c(/ch3)2/ch2/o/oh Rprop70C4H9O4UP ! .o/o/ch2/ch(/ch3)/ch2/o/oh !Cyclic free radicals: ! lumped Free radicals : !Rprop26C3H5Y RC4H7Y RC3H5O RC4H7O RC3H5O3 RC4H7O3 RC5H9O RC5H9O3 RC4H5OZ !Decomposition du propene RC3H5Z !Decomposition du propene RpropC3H5O !Decomposition du propene ! lumped Cyclic free radicals : C3H5OE#4 C3H5O3E#4U C3H5O3E#4P C3H5O5E#4UP RC4H5O3Z !Decomposition du propene N2 HE AR END THERMO ALL 300.000 1000.000 5000.000 C3H6O4LKP C 3H 6O 4 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.11428596E+02 0.17910093E-01-0.58774899E-05 0.91505270E-09-0.55473435E-13 2 -0.40595227E+05-0.25254608E+02 0.41114621E+01 0.36034696E-01-0.18766083E-04 3 0.13592378E-08 0.15761134E-11-0.38481562E+05 0.13054103E+02 4 C3H4Z2 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.15911205E+01 0.19054445E-01-0.78979001E-05 0.14487646E-08-0.98464985E-13 2 0.22144686E+05 0.15523689E+02 0.17145573E+01 0.19618517E-01-0.25499683E-05 3 -0.10169836E-07 0.54765129E-11 0.21746223E+05 0.13912102E+02 4 C3H6OLZ C 3H 6O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.70340376E+01 0.17865298E-01-0.61844908E-05 0.10000963E-08-0.62250362E-13 2 -0.19252545E+05-0.93606148E+01 0.52734178E+00 0.33032868E-01-0.12480194E-04 3 -0.59551470E-08 0.45291271E-11-0.17410531E+05 0.24736902E+02 4 C3H8O3LP C 3H 8O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.13356957E+02 0.20275841E-01-0.64513029E-05 0.98326502E-09-0.58777758E-13 2 -0.49012160E+05-0.35130791E+02 0.16082293E+01 0.53631801E-01-0.36886424E-04 3 0.86294047E-08 0.11131642E-11-0.45942297E+05 0.25046453E+02 4 C3H6O3LPZ C 3H 6O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.12350339E+02 0.16104845E-01-0.50372951E-05 0.75866352E-09-0.44992435E-13 2 -0.33545816E+05-0.27251732E+02 0.27026978E+01 0.43290697E-01-0.29912586E-04 3 0.74035578E-08 0.63882054E-12-0.30997324E+05 0.22257692E+02 4 C4H6OAZ C 4H 6O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.79318814E+01 0.20830037E-01-0.75225671E-05 0.12528929E-08-0.79577770E-13 2 -0.13319856E+05-0.11800617E+02 0.14325954E+01 0.34797478E-01-0.12009323E-04 3 -0.59604459E-08 0.41494612E-11-0.11351179E+05 0.22717985E+02 4 C4H8OLZ C 4H 8O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.89168301E+01 0.23790255E-01-0.81991002E-05 0.13216160E-08-0.82073617E-13 2 -0.22460787E+05-0.16866356E+02 0.60842997E+00 0.43741077E-01-0.19504427E-04 3 -0.29214726E-08 0.38189829E-11-0.20078797E+05 0.26666981E+02 4 C6H10Z2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.86401749E+01 0.34405645E-01-0.12605275E-04 0.21208466E-08-0.13566783E-12 2 0.54458535E+04-0.16099014E+02 0.51542383E+00 0.52673489E-01-0.15931410E-04 3 -0.13034517E-07 0.81983595E-11 0.76674312E+04 0.26388285E+02 4 hEC48#3 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.73949103E+01 0.22716288E-01-0.85933380E-05 0.14788789E-08-0.96115919E-13 2 -0.37215250E+05-0.14615421E+02-0.26493595E+01 0.49063470E-01-0.26473303E-04 3 -0.18609247E-08 0.48163526E-11-0.34532125E+05 0.37245884E+02 4 hEC49#3 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.73949103E+01 0.22716288E-01-0.85933380E-05 0.14788789E-08-0.96115919E-13 2 -0.37215250E+05-0.14615421E+02-0.26493595E+01 0.49063470E-01-0.26473303E-04 3 -0.18609247E-08 0.48163526E-11-0.34532125E+05 0.37245884E+02 4 hEC50#3 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.73949103E+01 0.22716288E-01-0.85933380E-05 0.14788789E-08-0.96115919E-13 2 -0.37215250E+05-0.14615421E+02-0.26493595E+01 0.49063470E-01-0.26473303E-04 3 -0.18609247E-08 0.48163526E-11-0.34532125E+05 0.37245884E+02 4 hEC51#4 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.35291042E+01 0.31616557E-01-0.13577135E-04 0.25534832E-08-0.17666835E-12 2 -0.33580145E+05 0.65470161E+01-0.74011002E+01 0.81877328E-01-0.10995431E-03 3 0.84391338E-07-0.25113224E-10-0.31126750E+05 0.58932861E+02 4 Rprop26C3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 6.22590812E+00 1.43833497E-02-5.48265997E-06 9.63976003E-10-6.40308353E-14 2 1.66737158E+04-9.04478351E+00-8.48867805E-01 3.52631197E-02-2.76794816E-05 3 1.00613757E-08-7.94799767E-13 1.85715410E+04 2.71855712E+01 4 Rprop28C3H7OL C 3H 7O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 7.88969084E+00 1.96647040E-02-7.48648310E-06 1.31524360E-09-8.73163387E-14 2 -1.11621518E+04-1.15789578E+01 3.51586446E+00 2.41215931E-02 4.11981210E-06 3 -1.91986875E-08 8.70435220E-12-9.52603663E+03 1.30016796E+01 4 Rprop29C3H7OL C 3H 7O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 9.14313661E+00 1.81986044E-02-6.83930856E-06 1.19028979E-09-7.84741026E-14 2 -1.19752003E+04-1.99514246E+01 2.59862639E+00 3.66902030E-02-2.49012516E-05 3 6.97650604E-09 2.21545400E-13-1.01710043E+04 1.37818136E+01 4 Rprop33C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.81486273E+01 0.23772113E-01-0.74518248E-05 0.11236853E-08-0.66674991E-13 2 0.43696152E+04-0.17253719E+02-0.11384139E+01 0.53859975E-01-0.43200842E-04 3 0.19647652E-07-0.36264288E-11 0.66100215E+04 0.29400818E+02 4 Rprop36C3H5O2UZ C 3H 5O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.13371176E+02 0.91709932E-02-0.21501428E-05 0.26167199E-09-0.13367356E-13 2 0.50463496E+04-0.41971348E+02-0.55026901E+00 0.48525792E-01-0.44214739E-04 3 0.20704686E-07-0.38326538E-11 0.89650312E+04 0.30012571E+02 4 Rprop38C3H7O3LU C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.37169533E+01 1.98080054E-02-7.67215767E-06 1.36543523E-09-9.15390800E-14 2 -3.18951855E+04-4.10265498E+01 3.04828492E+00 4.16237042E-02-1.09161080E-05 3 -1.68813458E-08 1.02146905E-11-2.85661169E+04 1.59657910E+01 4 Rprop39C3H7O3LU C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.35255227E+01 2.03692329E-02-7.98819635E-06 1.43359000E-09-9.66661079E-14 2 -3.18287992E+04-4.02380010E+01 2.81853568E+00 4.17593507E-02-1.07463211E-05 3 -1.64373780E-08 9.80649927E-12-2.84252645E+04 1.71755459E+01 4 Rprop43C4H9O2U C 4H 9O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.15904882E+02 0.19159719E-01-0.53111366E-05 0.73398559E-09-0.41068074E-13 2 -0.15445979E+05-0.55048096E+02 0.34378372E-01 0.59863817E-01-0.41074189E-04 3 0.12293658E-07-0.67076997E-12-0.10770482E+05 0.28063095E+02 4 Rprop48C3H7O3LP C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.66237149E+01 1.68244702E-02-6.58141368E-06 1.18072442E-09-7.96563556E-14 2 -2.45357897E+04-5.57630222E+01 3.64874661E+00 4.45396081E-02-1.38516648E-05 3 -1.75741161E-08 1.11703903E-11-2.05697700E+04 1.32077639E+01 4 Rprop49C3H7O3LP C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.54999712E+01 1.92891046E-02-7.88049445E-06 1.45159783E-09-9.96053552E-14 2 -2.81529733E+04-5.08276682E+01 4.63854325E+00 3.98083299E-02-9.46057619E-06 3 -1.56506273E-08 8.87190991E-12-2.45605902E+04 7.90818976E+00 4 Rprop50C3H7O3LP C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.54456984E+01 1.89438403E-02-7.66941284E-06 1.40693504E-09-9.63600921E-14 2 -2.85746854E+04-5.02068445E+01 5.04120119E+00 3.03394841E-02 1.70306718E-05 3 -4.30881655E-08 1.86582930E-11-2.47464427E+04 8.04068100E+00 4 Rprop51C3H7O3LP C 3H 7O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.67724770E+01 1.63723925E-02-6.32247746E-06 1.12423881E-09-7.53718110E-14 2 -2.48059874E+04-5.61639877E+01 3.24471922E+00 4.77555532E-02-2.04373916E-05 3 -1.26304358E-08 9.90876040E-12-2.08351647E+04 1.50310159E+01 4 Rprop55C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.15576677E+02 0.18392760E-01-0.48865613E-05 0.65389377E-09-0.35741958E-13 2 -0.10819357E+05-0.49423767E+02 0.20301359E+01 0.55960044E-01-0.44269047E-04 3 0.19485809E-07-0.34725508E-11-0.69495786E+04 0.20858280E+02 4 Rprop56C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.16735964E+02 0.17478798E-01-0.45981860E-05 0.61083505E-09-0.33220131E-13 2 -0.89426338E+04-0.55010124E+02 0.39107445E+00 0.65712720E-01-0.60102455E-04 3 0.31067270E-07-0.68655485E-11-0.44609248E+04 0.28970524E+02 4 Rprop62C3H7O5LUP C 3H 7O 5 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20686237E+02 0.13271692E-01-0.31402526E-05 0.38618361E-09-0.19946039E-13 2 -0.43688055E+05-0.68731880E+02 0.18450787E+01 0.68957217E-01-0.63039821E-04 3 0.27645758E-07-0.42307178E-11-0.38695871E+05 0.27648666E+02 4 Rprop63C3H7O5LUP C 3H 7O 5 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20912535E+02 0.12278805E-01-0.27444160E-05 0.32370615E-09-0.16263798E-13 2 -0.39974742E+05-0.72021652E+02 0.95204133E+00 0.65533720E-01-0.43275770E-04 3 0.14996968E-08 0.60683169E-11-0.34642172E+05 0.30958170E+02 4 Rprop64C3H7O5LUP C 3H 7O 5 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.18064138E+02 0.17286547E-01-0.46779483E-05 0.63421912E-09-0.34966110E-13 2 -0.46705273E+05-0.57853569E+02 0.44117289E+01 0.40109970E-01 0.16066937E-04 3 -0.54192856E-07 0.24965648E-10-0.42672891E+05 0.15283614E+02 4 Rprop65C3H7O5LUP C 3H 7O 5 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 2.01739575E+01 1.98057571E-02-8.02620001E-06 1.47202658E-09-1.00758721E-13 2 -4.39877102E+04-7.09689766E+01 3.01330676E+00 5.67774013E-02-1.92110710E-05 3 -2.11722620E-08 1.38687673E-11-3.87359590E+04 2.02268317E+01 4 Rprop69C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.21051079E+02 0.18554376E-01-0.48923257E-05 0.65045674E-09-0.35367315E-13 2 -0.30937482E+05-0.75890289E+02 0.52766314E+01 0.48082996E-01 0.19531906E-05 3 -0.38428269E-07 0.18508478E-10-0.26148271E+05 0.85146303E+01 4 Rprop70C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20726360E+02 0.18702731E-01-0.49328983E-05 0.65773359E-09-0.35924263E-13 2 -0.26837537E+05-0.71540558E+02 0.19985286E+01 0.68436243E-01-0.49292325E-04 3 0.14089808E-07-0.11366454E-12-0.21532459E+05 0.25815001E+02 4 RC4H5OZ C 4H 5O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165855E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106455E+05 0.18663290E+02 4 RC3H5Z C 3H 5O 0 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165855E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106455E+05 0.18663290E+02 4 RpropC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.95088711E+01 0.11139405E-01-0.29461999E-05 0.39218137E-09-0.21318732E-13 2 0.56770488E+04-0.24081047E+02-0.11845928E+01 0.39919846E-01-0.30954336E-04 3 0.12191219E-07-0.19021076E-11 0.87427363E+04 0.31547594E+02 4 RC4H5O3Z C 4H 5O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165855E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106455E+05 0.18663290E+02 4 CH3COOHAC C 2H 4O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.76389351E+01 0.11846256E-01-0.39875158E-05 0.62978234E-09-0.38436749E-13 2 -0.55697758E+05-0.14363888E+02 0.94174892E+00 0.28519921E-01-0.17261686E-04 3 0.35830294E-08 0.29607130E-12-0.53717895E+05 0.20794010E+02 4 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 -1.5272660E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+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-I 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 0.10926484E+02 0.16488800E-01-0.49671889E-05 0.72301487E-09-0.41600356E-13 2 -0.36212906E+05-0.30768208E+02 0.90303808E+00 0.36989763E-01-0.17392160E-04 3 0.21513689E-08 0.46583343E-12-0.32756857E+05 0.23579849E+02 4 C3H7OH-II 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 0.98861351E+01 0.18893635E-01-0.61110254E-05 0.93689922E-09-0.55939848E-13 2 -0.37474234E+05-0.26640060E+02-0.36952588E+00 0.44164557E-01-0.25307410E-04 3 0.40229167E-08 0.10222280E-11-0.34442375E+05 0.27232586E+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 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0.14019508E+01 0.21543175E-01-0.22326512E-05 3 -0.14464092E-07 0.80488420E-11-0.38464519E+04 0.19135818E+02 4 R25C2H4OH T 4/83 C 2O 1H 5 0G 300.000 5000.00 1000.0 1 0.67665424E+01 0.11634436E-01-0.37790651E-05 0.53828875E-09-0.27315345E-13 2 -0.56092969E+04-0.93980442E+01 0.24813328E+01 0.16790036E-01 0.37755499E-05 3 -0.13923497E-07 0.60095193E-11-0.40120054E+04 0.14581622E+02-0.25172860E+04 4 C4H8Y C 4H 8O 0 G 0300.00 5000.00 1000.00 1 0.66259856E+01 0.24037426E-01-0.85048041E-05 0.13961984E-08-0.87795283E-13 2 -0.49348359E+04-0.10225971E+02 0.13099357E+01 0.34782715E-01-0.12483845E-04 3 -0.20726512E-08 0.19231736E-11-0.32000645E+04 0.18393772E+02 4 C4H10 C 4H 10O 0 G 0300.00 5000.00 1000.00 1 0.74767122E+01 0.28351745E-01-0.99808667E-05 0.16332101E-08-0.10249437E-12 2 -0.20383525E+05-0.17243061E+02-0.47249255E+00 0.46364300E-01-0.19162337E-04 3 -0.26612175E-08 0.33023280E-11-0.17987465E+05 0.24826550E+02 4 C2H3CHOZ C 3H 4O 1 G 0300.00 5000.00 1000.00 1 0.54758081E+01 0.20323459E-01-0.91444454E-05 0.17777224E-08-0.12597597E-12 2 -0.11801455E+05-0.32571678E+01 0.32142591E-01 0.27851876E-01-0.13119045E-04 3 0.61531744E-08-0.26709342E-11-0.93820029E+04 0.27982979E+02 4 C3H8O2P C 3H 8O 2 G 0300.00 5000.00 1000.00 1 0.11336926E+02 0.20394048E-01-0.67093242E-05 0.10477861E-08-0.63728191E-13 2 -0.30575133E+05-0.29776390E+02 0.10277675E+01 0.49290877E-01-0.32700023E-04 3 0.73782482E-08 0.10003533E-11-0.27846254E+05 0.23159100E+02 4 C3H8O2Pun C 3H 8O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.10986717E+02 0.20446138E-01-0.66376938E-05 0.10217215E-08-0.61249921E-13 2 -0.27703328E+05-0.26617012E+02 0.14008578E+01 0.45871418E-01-0.28556691E-04 3 0.68665744E-08 0.15976246E-12-0.25029193E+05 0.23130442E+02 4 C3H8O2Pdeux C 3H 8O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.61361389E+01 0.28870827E-01-0.10668487E-04 0.18012593E-08-0.11526083E-12 2 -0.27927785E+05-0.58591461E+00 0.88803428E+00 0.50256606E-01-0.35023913E-04 3 0.97217985E-08 0.15224459E-12-0.27287730E+05 0.23751585E+02 4 RalkC3H7Oun C 3H 7O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.11630385E+02 0.12746147E-01-0.32182447E-05 0.41333759E-09-0.21884800E-13 2 -0.10594025E+05-0.35523163E+02-0.46916017E+00 0.41233420E-01-0.28639384E-04 3 0.12033074E-07-0.26092210E-11-0.66518711E+04 0.29054422E+02 4 RalkC3H7Odeux C 3H 7O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.10838379E+02 0.14627066E-01-0.40167806E-05 0.54945687E-09-0.30427934E-13 2 -0.11283988E+05-0.32733253E+02-0.17253138E+01 0.48291940E-01-0.36269379E-04 3 0.13614505E-07-0.19484579E-11-0.76845229E+04 0.32639580E+02 4 C3H6O2PZ C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.10591680E+02 0.16171450E-01-0.52988012E-05 0.82363749E-09-0.49852836E-13 2 -0.11562348E+05-0.24723507E+02 0.93321240E+00 0.43424893E-01-0.30121077E-04 3 0.71619630E-08 0.82890433E-12-0.90168438E+04 0.24820049E+02 4 C4H8OA C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.78544631E+01 0.25887879E-01-0.92356704E-05 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5000.00 1000.00 1 0.11428596E+02 0.17910093E-01-0.58774899E-05 0.91505270E-09-0.55473435E-13 2 -0.40595227E+05-0.25254608E+02 0.41114621E+01 0.36034696E-01-0.18766083E-04 3 0.13592378E-08 0.15761134E-11-0.38481562E+05 0.13054103E+02 4 C3H6O3AP C 3H 6O 3 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.40176516E+01 0.30314796E-01-0.11857545E-04 0.20853559E-08-0.13741101E-12 2 -0.34538273E+05 0.17116875E+02 0.31123400E+01 0.42423755E-01-0.28854585E-04 3 0.66696244E-08 0.10315675E-11-0.35401625E+05 0.17939775E+02 4 OC3H5OA C 3H 5O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.37366343E+01 0.23419267E-01-0.81222979E-05 0.13100590E-08-0.81121897E-13 2 -0.16609650E+05 0.13492279E+02 0.48504305E+00 0.41581556E-01-0.34131681E-04 3 0.14199375E-07-0.18920373E-11-0.16629555E+05 0.26952169E+02 4 HOC3H5OA C 3H 6O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.16250366E+01 0.30206719E-01-0.11956046E-04 0.21198765E-08-0.14047113E-12 2 -0.41780609E+05 0.25868572E+02 0.17745448E+01 0.37913803E-01-0.24272753E-04 3 0.57073541E-08 0.69012276E-12-0.42741082E+05 0.21883606E+02 4 OC3H4OA C 3H 4O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.67175379E+01 0.17144751E-01-0.63473258E-05 0.10731558E-08-0.68739495E-13 2 -0.36990258E+05-0.39321060E+01 0.20102678E-01 0.37790388E-01-0.30954543E-04 3 0.14368639E-07-0.27369192E-11-0.35203473E+05 0.30225330E+02 4 ROC3H3OA C 3H 3O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.11154210E+02 0.64053806E-02-0.13564991E-05 0.15225916E-09-0.73209989E-14 2 -0.20777857E+05-0.26215343E+02 0.48293315E-01 0.38906235E-01-0.45226563E-04 3 0.32366685E-07-0.97672512E-11-0.17400637E+05 0.31637630E+02 4 RHOC3H4OA C 3H 5O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.38503671E+01 0.22113904E-01-0.73758511E-05 0.11576953E-08-0.70366124E-13 2 -0.24535590E+05 0.15737488E+02 0.22291114E+01 0.35790291E-01-0.29905568E-04 3 0.14058791E-07-0.25074877E-11-0.24980471E+05 0.20834114E+02 4 ROC3H3O3A C 3H 3O 4 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS -0.13199781E+02 0.55251118E-01-0.25112557E-04 0.49126374E-08-0.34947406E-12 2 -0.31084236E+05 0.11383291E+03-0.29969401E+01 0.58752730E-01-0.54129032E-04 3 0.20569226E-07-0.85382748E-12-0.37179000E+05 0.49268024E+02 4 RHOC3H4O3A C 3H 5O 4 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS -0.72161565E+01 0.48777655E-01-0.20292673E-04 0.37264054E-08-0.25315413E-12 2 -0.40133555E+05 0.81455101E+02-0.16820022E+01 0.62201928E-01-0.56276294E-04 3 0.21718979E-07-0.13056780E-11-0.44672945E+05 0.42059666E+02 4 C4H8O3KP C 4H 8O 3 G 0300.00 5000.00 1000.00 1 0.14123954E+02 0.23721818E-01-0.79808287E-05 0.12631959E-08-0.77381576E-13 2 -0.46555363E+05-0.38689766E+02 0.10033007E+01 0.60780235E-01-0.42148509E-04 3 0.10570322E-07 0.82954872E-12-0.43082859E+05 0.28640820E+02 4 C3H6O4P2Z C 3H 6O 4 G 0300.00 5000.00 1000.00 1 0.16514874E+02 0.16447378E-01-0.54454549E-05 0.85311253E-09-0.51941741E-13 2 -0.24120059E+05-0.51476486E+02 0.18734633E+01 0.65813221E-01-0.65647786E-04 3 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0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C5H10OA C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C2H4OLY C 2H 4O 1 G 0300.00 5000.00 1000.00 1 !Thermochimie THERGAS 0.52213712E+01 0.11336154E-01-0.38085632E-05 0.60072636E-09-0.36630434E-13 2 -0.17322262E+05 0.15956421E+01 0.30835047E+01 0.13793693E-01-0.28761092E-05 3 -0.11081965E-08 0.41038351E-12-0.16386156E+05 0.13897621E+02 4 C3H6OLY C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C4H6OAY C 4H 6O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C4H8OLY C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C6H10Y2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C7H12Y2 C 7H 12O 0 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C5H8OAY C 5H 8O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C5H10OLY C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C8H14Y2 C 8H 14O 0 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C2H4OE#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43148279E+01 0.13877206E-01-0.51784232E-05 0.88229646E-09-0.56921298E-13 2 -0.86852227E+04-0.43943405E+00-0.92033523E+00 0.26421962E-01-0.13407433E-04 3 0.31399369E-09 0.14228568E-11-0.71333140E+04 0.27113031E+02 4 C3H6OE#3 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.71031427E+01 0.18753586E-01-0.67436472E-05 0.11200114E-08-0.71012281E-13 2 -0.15019154E+05-0.13339043E+02 0.74423306E-01 0.35190679E-01-0.25911300E-04 3 0.17298602E-07-0.65269183E-11-0.12573230E+05 0.24581474E+02 4 C3H6OE#4 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.41926983E+00 0.32915182E-01-0.14498929E-04 0.27762874E-08-0.19458094E-12 2 -0.11861491E+05 0.19367895E+02 0.42862228E+00 0.19593410E-01 0.25290266E-04 3 -0.38973763E-07 0.15062649E-10-0.11086957E+05 0.22832840E+02 4 C4H8OE#3 C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.10841183E+02 0.23146855E-01-0.82291308E-05 0.13544756E-08-0.85270712E-13 2 -0.21876010E+05-0.35098042E+02-0.22656769E+00 0.47344849E-01-0.16799813E-04 3 -0.10017525E-07 0.67284481E-11-0.18570105E+05 0.23529854E+02 4 C4H8OE#4 C 4H 8O 1 G 0300.00 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0.21533211E+02 0.16873473E-01-0.41762919E-05 0.53079502E-09-0.28025168E-13 2 -0.24558406E+05-0.71982018E+02 0.13724304E+01 0.83437063E-01-0.90244750E-04 3 0.52661598E-07-0.12485187E-10-0.19531203E+05 0.29491707E+02 4 R68C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21167318E+02 0.18341102E-01-0.48231136E-05 0.64272282E-09-0.35146416E-13 2 -0.28657498E+05-0.74186813E+02 0.12686193E+01 0.74901491E-01-0.61907209E-04 3 0.23640323E-07-0.26179115E-11-0.23243809E+05 0.28230011E+02 4 R69C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21351000E+02 0.17251745E-01-0.43389819E-05 0.55997729E-09-0.29982171E-13 2 -0.22665574E+05-0.71061287E+02 0.24362693E+01 0.75939208E-01-0.73189149E-04 3 0.36806885E-07-0.71856887E-11-0.17775107E+05 0.25041292E+02 4 R70C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21941017E+02 0.16777141E-01-0.41846151E-05 0.53580279E-09-0.28482137E-13 2 -0.21781914E+05-0.74528580E+02 0.15400705E+01 0.81342228E-01-0.82358965E-04 3 0.43837389E-07-0.93174860E-11-0.16572986E+05 0.28806650E+02 4 R71C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21044205E+02 0.17223986E-01-0.42720385E-05 0.54263516E-09-0.28574616E-13 2 -0.25644604E+05-0.69602684E+02 0.21034026E+01 0.79240315E-01-0.83537700E-04 3 0.47723354E-07-0.11000398E-10-0.20890893E+05 0.25868286E+02 4 R72C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21933580E+02 0.16790349E-01-0.41923518E-05 0.53762483E-09-0.28631276E-13 2 -0.22403125E+05-0.74487648E+02 0.16492289E+01 0.80590196E-01-0.80563987E-04 3 0.42055706E-07-0.86899602E-11-0.17208740E+05 0.28343637E+02 4 R73C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21563805E+02 0.16847031E-01-0.41680041E-05 0.52961086E-09-0.27959985E-13 2 -0.22975949E+05-0.72145409E+02 0.12806692E+01 0.84111050E-01-0.91663838E-04 3 0.53911190E-07-0.12885722E-10-0.17933389E+05 0.29870005E+02 4 R74C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21517555E+02 0.16901035E-01-0.41923145E-05 0.53455523E-09-0.28332373E-13 2 -0.24823871E+05-0.71894814E+02 0.14204068E+01 0.83114527E-01-0.89494657E-04 3 0.51935867E-07-0.12235617E-10-0.19808225E+05 0.29287096E+02 4 R75C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21233110E+02 0.18224197E-01-0.47545814E-05 0.62654804E-09-0.33820220E-13 2 -0.28955465E+05-0.73860313E+02 0.11942649E+01 0.75426735E-01-0.63191830E-04 3 0.24944015E-07-0.30860438E-11-0.23507730E+05 0.29236444E+02 4 R76C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.20788639E+02 0.17543871E-01-0.43943792E-05 0.56331811E-09-0.29909875E-13 2 -0.22061514E+05-0.67283974E+02 0.22987378E+01 0.76054856E-01-0.76191704E-04 3 0.41780098E-07-0.94477048E-11-0.17315301E+05 0.26442934E+02 4 R77C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.20813828E+02 0.17526267E-01-0.43909363E-05 0.56322846E-09-0.29931593E-13 2 -0.20205469E+05-0.67418091E+02 0.24868870E+01 0.74773863E-01-0.72884191E-04 3 0.38285705E-07-0.81617447E-11-0.15475498E+05 0.25637754E+02 4 R78C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.18497538E+02 0.22501344E-01-0.64863493E-05 0.91886987E-09-0.52115301E-13 2 -0.31663004E+05-0.63069519E+02 0.38965344E+01 0.45664359E-01 0.18009696E-04 3 -0.58839433E-07 0.26739061E-10-0.27227518E+05 0.15601237E+02 4 R79C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21888067E+02 0.17680371E-01-0.45973793E-05 0.60718119E-09-0.32980075E-13 2 -0.31678523E+05-0.78729637E+02 0.63410324E+00 0.80357298E-01-0.71632960E-04 3 0.30559153E-07-0.43843913E-11-0.26035541E+05 0.30032263E+02 4 R80C3H7O4P2 C 3H 7O 4 G 0300.00 5000.00 1000.00 1 0.17885063E+02 0.14400549E-01-0.36774529E-05 0.47998722E-09-0.25898813E-13 2 -0.21673896E+05-0.59065628E+02-0.19075296E+01 0.82850315E-01-0.94376643E-04 3 0.54466195E-07-0.11978302E-10-0.16979193E+05 0.39549286E+02 4 R81C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.19374344E+02 0.20722907E-01-0.57092229E-05 0.78150708E-09-0.43225304E-13 2 -0.24822449E+05-0.64661919E+02 0.42205305E+01 0.51746726E-01-0.15945407E-05 3 -0.39477378E-07 0.20331898E-10-0.20562408E+05 0.15261604E+02 4 R82C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.18710989E+02 0.21331429E-01-0.59437007E-05 0.82445972E-09-0.46246417E-13 2 -0.25677174E+05-0.60787094E+02 0.49737015E+01 0.47330424E-01 0.52183341E-05 3 -0.44167752E-07 0.21639461E-10-0.21749150E+05 0.12102698E+02 4 R83C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.19304573E+02 0.20847471E-01-0.57826646E-05 0.79894485E-09-0.44662811E-13 2 -0.24794891E+05-0.64274170E+02 0.44139175E+01 0.50406527E-01 0.16214544E-05 3 -0.42683521E-07 0.21465014E-10-0.20583123E+05 0.14442463E+02 4 R84C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21715593E+02 0.16651617E-01-0.40979703E-05 0.51878990E-09-0.27323755E-13 2 -0.28374207E+05-0.73872147E+02 0.14493823E+01 0.84833980E-01-0.93600764E-04 3 0.54984078E-07-0.12889340E-10-0.23408830E+05 0.27751316E+02 4 R85C4H9O4P2 C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 !Rprop26C3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 ! 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 !-0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 ! 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC4H7Y C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC4H7O C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC3H5O3 C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC4H7O3 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC5H9O C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 RC5H9O3 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 C3H5OE#4 C 3H 5O 1 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 C3H5O3E#4U C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 C3H5O3E#4P C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 C3H5O5E#4UP C 3H 5O 5 G 0300.00 5000.00 1000.00 1 0.22649418E+02 0.16140271E-01-0.39733718E-05 0.50330046E-09-0.26528908E-13 2 -0.25150850E+05-0.79005623E+02 0.99789512E+00 0.86164407E-01-0.90578076E-04 3 0.49265374E-07-0.10560140E-10-0.19726957E+05 0.30215399E+02 4 END REACTIONS ! 434 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : C3H6Y+C3H6Y=>C6H12Z 1.2E+0002 2.500 36700.0 ! MD 1 CN DUPLICATE C3H6Y+C3H6Y=>C6H12Z 1.7E+0003 2.100 36000.0 ! MD 2 CN DUPLICATE ! retro-ene reaction : ! Unimolecular decomposition of ethylesters: ! unimolecular initiations : C3H8=>R4CH3+R11C2H5 2.8E+0017 0.000 86154.2 ! UI 1 KB C3H6Y=>R1H+Rprop26C3H5Y 4.9E+0014 0.000 88272.1 ! UI 3 KB C3H6Y=>R10C2H3V+R4CH3 1.8E+0017 0.000 99607.0 ! UI 4 KB ! bimolecular initiations : C3H8+O2=>R3OOH+R26C3H7 1.4E+0013 0.000 50323.7 ! BI 2 CN C3H8+O2=>R3OOH+R19C3H7 4.2E+0013 0.000 53033.0 ! BI 3 CN C3H6Y+O2=>R3OOH+Rprop26C3H5Y 2.1E+0012 0.000 39210.3 ! BI 5 CN C3H6Y+C3H6Y=>R26C3H7+Rprop26C3H5Y 4.8E+0013 0.000 52300.0 ! BI 6 CN C3H6Y+C3H6Y=>R19C3H7+Rprop26C3H5Y 2.5E+0014 0.000 55200.0 ! BI 7 CN ! additions : R1H+C3H6Y=>R26C3H7 1.3E+0013 0.000 1560.0 ! AD 8 CN R1H+C3H6Y=>R19C3H7 1.3E+0013 0.000 3260.0 ! AD 9 CN ! R2OH+C3H6Y=>Rprop28C3H7OL 2.60E+0059 -14.17 23079.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE R2OH+C3H6Y=>Rprop28C3H7OL 2.07E+0050 -12.04 11493.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE R2OH+C3H6Y=>Rprop29C3H7OL 2.60E+0059 -14.17 23079.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE R2OH+C3H6Y=>Rprop29C3H7OL 2.07E+0050 -12.04 11493.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE ! R3OOH+C3H6Y=>R32C3H7O2P 5.2E+0011 0.000 14200.0 ! AD 12 CN R3OOH+C3H6Y=>R40C3H7O2P 5.2E+0011 0.000 14200.0 ! AD 13 CN R4CH3+C3H6Y=>R29C4H9 1.7E+0011 0.000 7400.0 ! AD 14 CN R4CH3+C3H6Y=>Rprop33C4H9 9.6E+0010 0.000 8000.0 ! AD 15 CN ! additions with oxygen: !Klippenstein R19C3H7+O2=R27C3H7O2U 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R19C3H7+O2=R27C3H7O2U 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R26C3H7+O2=R30C3H7O2U 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R26C3H7+O2=R30C3H7O2U 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R32C3H7O2P+O2=R42C3H7O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R32C3H7O2P+O2=R42C3H7O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R33C3H7O2P+O2=R43C3H7O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R33C3H7O2P+O2=R43C3H7O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R40C3H7O2P+O2=R53C3H7O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R40C3H7O2P+O2=R53C3H7O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE Rprop26C3H5Y+O2=Rprop36C3H5O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 18 CN Rprop28C3H7OL+O2=Rprop38C3H7O3LU 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE Rprop28C3H7OL+O2=Rprop38C3H7O3LU 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE Rprop29C3H7OL+O2=Rprop39C3H7O3LU 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE Rprop29C3H7OL+O2=Rprop39C3H7O3LU 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE Rprop48C3H7O3LP+O2=Rprop62C3H7O5LUP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE Rprop48C3H7O3LP+O2=Rprop62C3H7O5LUP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE Rprop49C3H7O3LP+O2=Rprop63C3H7O5LUP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE Rprop49C3H7O3LP+O2=Rprop63C3H7O5LUP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE Rprop50C3H7O3LP+O2=Rprop64C3H7O5LUP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE Rprop50C3H7O3LP+O2=Rprop64C3H7O5LUP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE Rprop51C3H7O3LP+O2=Rprop65C3H7O5LUP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE Rprop51C3H7O3LP+O2=Rprop65C3H7O5LUP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE ! isomerisations : !Gaussian R27C3H7O2U=>R2OH+C2H5CHO 1.9E+0010 1.000 38000.0 ! IS 22 KB R27C3H7O2U=R32C3H7O2P 3.0E-0001 3.662 24794.0 ! IS 23 KB 5_II=C3_II R27C3H7O2U=R33C3H7O2P 1.4E+0004 2.204 19762.0 ! IS 24 KB 6_I=C3_I R30C3H7O2U=>R2OH+C2H6CO 9.7E+0009 1.000 35000.0 ! IS 29 KB R30C3H7O2U=R40C3H7O2P 2.6E-0003 4.532 26976.0 ! IS 30 KB 2. 5_I=2. C2_I R33C3H7O2P=>R2OH+C2H5CHO 3.912E+09 1.00 35619.82 ! REVERSE R42C3H7O4UP=>R2OH+C3H6O3KP 9.7E+0009 1.000 35000.0 ! IS 42 KB R42C3H7O4UP=R58C3H7O4P2 1.3E-0003 4.532 26976.0 ! IS 43 KB 5_I=C2_I R42C3H7O4UP=>R2OH+C3H6O3AP 3.0E-0001 3.662 24794.0 ! IS 44 KB 5_II=C3_II R42C3H7O4UP=R53C3H7O4UP 4.9E+0007 1.000 23000.0 ! IS 45 KB R43C3H7O4UP=>R2OH+C3H6O3AP 6.4E+0004 1.833 17163.0 ! IS 46 KB 6_II=C4_II R43C3H7O4UP=R61C3H7O4P2 3.0E-0001 3.662 24794.0 ! IS 47 KB 5_II=C3_II R53C3H7O4UP=>R2OH+C3H6O3AP 1.9E+0010 1.000 38000.0 ! IS 68 KB R53C3H7O4UP=>R2OH+C3H6O3KP 1.2E+0001 3.100 22528.0 ! IS 69 KB 5_III=C4_III R53C3H7O4UP=R58C3H7O4P2 1.4E+0004 2.204 19762.0 ! IS 70 KB 6_I=C3_I R58C3H7O4P2=>R2OH+C3H6O3AP 3.3E+0009 1.000 35000.0 ! IS 72 KB Rprop38C3H7O3LU=Rprop48C3H7O3LP 1.54E-0003 4.525 26422.0 ! W2e Rprop38C3H7O3LU=Rprop49C3H7O3LP 5.25E+0001 2.993 22205.0 ! W2a Rprop39C3H7O3LU=Rprop50C3H7O3LP 9.63E+0002 2.523 20215.0 ! W1a Rprop39C3H7O3LU=Rprop51C3H7O3LP 2.41E+0004 2.169 20200.0 ! W1e Rprop38C3H7O3LU=>R2OH+CH3CHO+HCHO 2.92E+0009 0.451 21528.0 ! Waddington 2 Rprop39C3H7O3LU=>R2OH+HCHO+CH3CHO 1.53E+0009 0.544 24465.0 ! Waddington 1 ! Decomposition of OOQOOH into branching agents: !R42C3H7O4UP=>R2OH+C3H6O3KP 5.0E+0009 1.000 35500.0 ! 59 CN ! DUPLICATE !R42C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 30500.0 ! 60 CN ! DUPLICATE !R43C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 63 CN ! DUPLICATE !R43C3H7O4UP=>R2OH+C3H6O3KP 5.7E+0008 1.000 23500.0 ! 64 CN ! DUPLICATE !R53C3H7O4UP=>R2OH+C3H6O3KP 1.7E+0009 1.000 27500.0 ! 61 CN ! DUPLICATE !R53C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 62 CN ! DUPLICATE Rprop62C3H7O5LUP=>R2OH+C3H6O4LKP 1.7E+0009 1.000 27500.0 ! 74 CN DUPLICATE Rprop62C3H7O5LUP=>R2OH+C3H6O4LKP 5.7E+0008 1.000 23500.0 ! 75 CN DUPLICATE Rprop62C3H7O5LUP=>R2OH+C3H6O4LKP 0.0E+0000 1.000 23600.0 ! 76 CN DUPLICATE Rprop63C3H7O5LUP=>R2OH+C3H6O4LKP 0.0E+0000 1.000 34100.0 ! 77 CN DUPLICATE Rprop63C3H7O5LUP=>R2OH+C3H6O4LKP 1.7E+0009 1.000 27500.0 ! 78 CN DUPLICATE Rprop63C3H7O5LUP=>R2OH+C3H6O4LKP 8.6E+0008 1.000 28500.0 ! 79 CN DUPLICATE Rprop64C3H7O5LUP=>R2OH+C3H6O4LKP 0.0E+0000 1.000 34100.0 ! 80 CN DUPLICATE Rprop64C3H7O5LUP=>R2OH+C3H6O4LKP 5.0E+0009 1.000 35500.0 ! 81 CN DUPLICATE Rprop64C3H7O5LUP=>R2OH+C3H6O4LKP 3.3E+0009 1.000 30500.0 ! 82 CN DUPLICATE Rprop65C3H7O5LUP=>R2OH+C3H6O4LKP 1.7E+0009 1.000 27500.0 ! 83 CN DUPLICATE Rprop65C3H7O5LUP=>R2OH+C3H6O4LKP 0.0E+0000 1.000 27100.0 ! 84 CN DUPLICATE Rprop65C3H7O5LUP=>R2OH+C3H6O4LKP 5.7E+0008 1.000 23500.0 ! 85 CN DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 99 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 100 CN R26C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 103 CN R32C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 108 CR R40C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 114 CR R58C3H7O4P2=>R3OOH+C3H6O2PZ 8.5E+0012 0.000 26000.0 ! DE 124 CR R61C3H7O4P2=>R3OOH+C3H6O2PZ 1.7E+0013 0.000 26000.0 ! DE 128 CR R33C3H7O2P=>R2OH+HCHO+C2H4Z 6.8E+0011 0.551 28134.0 ! Gaussian R40C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 162 CN R58C3H7O4P2=>R2OH+HCHO+R2OH+R13CH2CHO 2.0E+0013 0.000 28700.0 ! DE 166 CW Rprop28C3H7OL=>R2OH+C3H6Y 2.0E+0013 0.000 26000.0 ! DE 108 CN Rprop29C3H7OL=>R2OH+C3H6Y 2.0E+0013 0.000 26000.0 ! DE 109 CN Rprop29C3H7OL=>CH3CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 134 CN Rprop48C3H7O3LP=>R3OOH+C3H6OLZ 8.5E+0012 0.000 26000.0 ! DE 120 CR Rprop48C3H7O3LP=>R2OH+R13CH2CHO+R6CH2OH 2.0E+0013 0.000 28700.0 ! DE 136 CW Rprop49C3H7O3LP=>R2OH+HCHO+R5CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 137 CN Rprop49C3H7O3LP=>R3OOH+C3H6OLZ 8.5E+0012 0.000 26000.0 ! DE 121 CR Rprop50C3H7O3LP=>R3OOH+C3H6OLY 8.5E+0012 0.000 26000.0 ! DE 122 CR Rprop51C3H7O3LP=>R2OH+HCHO+CH3CHO 5.0E+0010 0.172 26303.0 !Beta-scission-"QOOH 6" Rprop51C3H7O3LP=>R2OH+C3H6O2PZ 2.0E+0013 0.000 26000.0 ! DE 123 CN ! decomposition of R(.)CO free radicals ! decomposition to o-rings : !Gaussian R32C3H7O2P=>R2OH+C3H6OE#3 6.3E+0010 0.468 12132.0 ! OR 116 CR C3_II R33C3H7O2P=>R2OH+C3H6OE#4 3.8E+0010 0.303 19795.0 ! OR 117 CR C3_I R40C3H7O2P=>R2OH+C3H6OE#3 1.8E+0011 0.554 13940.0 ! OR 121 CR C2_I R58C3H7O4P2=>R2OH+C3H6O3E#3P 9.0E+0010 0.554 13940.0 ! OR 121 CR C2_I R58C3H7O4P2=>R2OH+C3H6O3E#4P 3.8E+0010 0.303 19795.0 ! OR 117 CR C3_I R61C3H7O4P2=>R2OH+C3H6O3E#3P 1.2E+0011 0.468 12132.0 ! OR 127 CR 2.C3_II Rprop48C3H7O3LP=>R2OH+hEC48#3 3.98E+0010 0.459 10963.0 ! W2e Rprop49C3H7O3LP=>R2OH+hEC49#3 2.51E+0012 0.067 11227.0 ! W2a Rprop50C3H7O3LP=>R2OH+hEC50#3 1.69E+0013 -0.096 10497.0 ! W1a Rprop51C3H7O3LP=>R2OH+hEC51#4 2.35E+0012 -0.192 20739.0 ! W1e ! oxidations : !Klippenstein ! Propane ! Oxydation des radicaux R !2 HII R19C3H7+O2=>C3H6Y+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !6 HI R26C3H7+O2=>C3H6Y+R3OOH 2.07E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R26C3H7+O2=>C3H6Y+R3OOH 1.92E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R26C3H7+O2=>C3H6Y+R3OOH 1.60E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R26C3H7+O2=>C3H6Y+R3OOH 5.29E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE ! Oxydation des radicaux RO2 !2 HII R27C3H7O2U=>R3OOH+C3H6Y 7.9E+0024 -4.41 32189.0 DUPLICATE R27C3H7O2U=>R3OOH+C3H6Y 5.1E+0067 -17.1 52457.0 DUPLICATE !6 HI R30C3H7O2U=>R3OOH+C3H6Y 1.87E+0032 -6.57 35369.0 DUPLICATE R30C3H7O2U=>R3OOH+C3H6Y 3.12E+0081 -21.4 56431.0 DUPLICATE ! Oxydation des radicaux QOOH !2 HII et 3 HI R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R33C3H7O2P+O2=>C3H6O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R33C3H7O2P+O2=>C3H6O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R33C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R33C3H7O2P+O2=>C3H6O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HIII R40C3H7O2P+O2=>C3H6O2PY+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R40C3H7O2P+O2=>C3H6O2PY+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R40C3H7O2P+O2=>C3H6O2PY+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R40C3H7O2P+O2=>C3H6O2PY+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! Oxydation des radicaux OOQOOH !2 HII et 3 HI R42C3H7O4UP=>R3OOH+C3H6O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R42C3H7O4UP=>R3OOH+C3H6O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE R42C3H7O4UP=>R3OOH+C3H6O2PY 0.935E+0032 -6.57 35369.0 DUPLICATE R42C3H7O4UP=>R3OOH+C3H6O2PY 1.56E+0081 -21.4 56431.0 DUPLICATE !2 HII R43C3H7O4UP=>R3OOH+C3H6O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R43C3H7O4UP=>R3OOH+C3H6O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE !1 HIII R53C3H7O4UP=>R3OOH+C3H6O2PY 3.95E+0024 -4.41 32189.0 DUPLICATE R53C3H7O4UP=>R3OOH+C3H6O2PY 2.55E+0067 -17.1 52457.0 DUPLICATE ! Oxydation des radicaux U(OOH)2 !1 HII R58C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R58C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R58C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R58C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !4 HII R61C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R61C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R61C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R61C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! Propene ! Oxydation du radical allyl Rprop26C3H5Y+O2=>C3H4Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 158 CN ! Oxydation des radicaux R(OH) ! 3 HI et 2 HII Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 1.04E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 0.80E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 2.65E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE Rprop28C3H7OL+O2=>C3H6OLZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! 1 HIII Rprop29C3H7OL+O2=>C3H6OLY+R3OOH 2.29E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE Rprop29C3H7OL+O2=>C3H6OLY+R3OOH 3.49E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE Rprop29C3H7OL+O2=>C3H6OLY+R3OOH 0.65E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE Rprop29C3H7OL+O2=>C3H6OLY+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! Oxydation des radicaux R(OH)O2 !3 HI et 2HII Rprop38C3H7O3LU=>R3OOH+C3H6OLZ 0.94E+0032 -6.57 35369.0 DUPLICATE Rprop38C3H7O3LU=>R3OOH+C3H6OLZ 1.56E+0081 -21.4 56431.0 DUPLICATE Rprop38C3H7O3LU=>R3OOH+C3H6OLZ 7.9E+0024 -4.41 32189.0 DUPLICATE Rprop38C3H7O3LU=>R3OOH+C3H6OLZ 5.1E+0067 -17.1 52457.0 DUPLICATE !1 HII Rprop39C3H7O3LU=>R3OOH+C3H6OLY 4.0E+0024 -4.41 32189.0 DUPLICATE Rprop39C3H7O3LU=>R3OOH+C3H6OLY 2.6E+0067 -17.1 52457.0 DUPLICATE ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C3H8=>R2OH+R26C3H7 2.6E+0013 0.000 5200.0 ! ME 235 CW B1O+C3H8=>R2OH+R19C3H7 1.0E+0014 0.000 7850.0 ! ME 236 CW C3H8+R1H=>H2+R26C3H7 9.0E+0006 2.000 5000.0 ! ME 237 CW C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! ME 238 CW C3H8+R2OH=>H2O+R26C3H7 2.6E+0006 2.000 -765.0 ! ME 239 CW C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! ME 240 CW C3H8+R3OOH=>H2O2+R26C3H7 4.0E+0011 0.000 15500.0 ! ME 241 CN C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! ME 242 CN C3H8+R4CH3=>CH4+R26C3H7 2.0E+0011 0.000 9600.0 ! ME 243 CN C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! ME 244 CN C3H8+R5CHO=>HCHO+R26C3H7 1.0E+0007 1.900 17000.0 ! ME 245 CN C3H8+R5CHO=>HCHO+R19C3H7 2.0E+0005 2.500 18500.0 ! ME 246 CN C3H8+R6CH2OH=>CH3OH+R26C3H7 6.0E+0001 2.950 12000.0 ! ME 247 CN C3H8+R6CH2OH=>CH3OH+R19C3H7 2.0E+0002 2.950 14000.0 ! ME 248 CN C3H8+R7CH3O=>CH3OH+R26C3H7 1.5E+0011 0.000 4500.0 ! ME 249 CN C3H8+R7CH3O=>CH3OH+R19C3H7 3.2E+0011 0.000 7300.0 ! ME 250 CN C3H8+R8CH3OO=>CH3OOH+R26C3H7 3.0E+0012 0.000 17500.0 ! ME 251 CN C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! ME 252 CN C3H8+R11C2H5=>C2H6+R26C3H7 2.0E+0011 0.000 11000.0 ! ME 253 CN C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! ME 254 CR C3H8+R26C3H7=>C3H8+R19C3H7 8.4E-0003 4.200 8700.0 ! ME 255 CN C3H8+R27C3H7O2U=>C3H8O2Pun+R26C3H7 3.0E+0012 0.000 17500.0 ! ME 256 CN C3H8+R27C3H7O2U=>C3H8O2Pun+R19C3H7 1.2E+0013 0.000 20000.0 ! ME 257 CN C3H8+R30C3H7O2U=>C3H8O2Pdeux+R26C3H7 3.0E+0012 0.000 17500.0 ! ME 258 CN C3H8+R30C3H7O2U=>C3H8O2Pdeux+R19C3H7 1.2E+0013 0.000 20000.0 ! ME 259 CN B1O+C3H6Y=>R2OH+Rprop26C3H5Y 1.7E+0011 0.700 5900.0 ! ME 173 CW C3H6Y+R1H=>H2+Rprop26C3H5Y 1.7E+0005 2.500 2510.0 ! ME 174 CN ! C3H6Y+R2OH=>H2O+Rprop26C3H5Y -1.25E+0008 1.730 925.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE C3H6Y+R2OH=>H2O+Rprop26C3H5Y 1.88E+0007 2.030 684.0 !Zádor et al., Phys. Chem. Chem. Phys., 2009 DUPLICATE ! C3H6Y+R3OOH=>H2O2+Rprop26C3H5Y 9.6E+0003 2.600 13900.0 ! ME 176 CN C3H6Y+R4CH3=>CH4+Rprop26C3H5Y 2.2E+0000 3.500 5670.0 ! ME 177 CN C3H6Y+R5CHO=>HCHO+Rprop26C3H5Y 1.0E+0007 1.900 17000.0 ! ME 178 CN C3H6Y+R6CH2OH=>CH3OH+Rprop26C3H5Y 6.0E+0001 2.950 12000.0 ! ME 179 CN C3H6Y+R7CH3O=>CH3OH+Rprop26C3H5Y 2.0E+0012 0.000 4000.0 ! ME 180 CN C3H6Y+R8CH3OO=>CH3OOH+Rprop26C3H5Y 2.0E+0012 0.000 17050.0 ! ME 181 CN C3H6Y+R11C2H5=>C2H6+Rprop26C3H5Y 2.2E+0000 3.500 6640.0 ! ME 182 CN C3H6Y+R26C3H7=>C3H8+Rprop26C3H5Y 6.6E-0002 4.000 8060.0 ! ME 183 CN C3H6Y+Rprop36C3H5O2UZ=>C3H6O2PZ+Rprop26C3H5Y 2.0E+0012 0.000 17050.0 ! ME 184 CN C3H6Y+Rprop38C3H7O3LU=>C3H8O3LP+Rprop26C3H5Y 2.0E+0012 0.000 17050.0 ! ME 185 CN C3H6Y+Rprop39C3H7O3LU=>C3H8O3LP+Rprop26C3H5Y 2.0E+0012 0.000 17050.0 ! ME 186 CN ! combinations : R1H+R26C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 260 KB R2OH+R26C3H7=>C3H7OH-II 5.9E+0012 0.000 0.0 ! CO 261 KB R3OOH+R26C3H7=>C3H8O2Pdeux 4.8E+0012 0.000 0.0 ! CO 262 KB R4CH3+R26C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 263 KB R5CHO+R26C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 264 KB R6CH2OH+R26C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 265 KB R11C2H5+R26C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 266 KB R26C3H7+R26C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 267 KB R1H+Rprop26C3H5Y=>C3H6Y 8.3E+0012 0.000 0.0 ! CO 187 KB R2OH+Rprop26C3H5Y=>C3H6OLZ 6.0E+0012 0.000 0.0 ! CO 189 KB R3OOH+Rprop26C3H5Y=>C3H6O2PZ 1.0E+0015 -0.800 0.0 ! CO 191 CN R4CH3+Rprop26C3H5Y=>C4H8Y 1.5E+0013 0.000 0.0 ! CO 193 KB R5CHO+Rprop26C3H5Y=>C4H6OAZ 5.2E+0012 0.000 0.0 ! CO 195 KB R6CH2OH+Rprop26C3H5Y=>C4H8OLZ 5.1E+0012 0.000 0.0 ! CO 197 KB R11C2H5+Rprop26C3H5Y=>C5H10Z 5.2E+0012 0.000 0.0 ! CO 199 KB Rprop26C3H5Y+Rprop26C3H5Y=>C6H10Z2 2.4E+0012 0.000 0.0 ! CO 201 KB !Rprop26C3H5Y+R3OOH=>C3H6O2PZ 1.0E+0015 -0.800 0.0 ! CO 204 CN Rprop26C3H5Y+R26C3H7=>C6H12Z 4.7E+0012 0.000 0.0 ! CO 202 KB ! dismutations : R27C3H7O2U+R3OOH=>C3H8O2Pun+O2 2.0E+0011 0.000 -1300.0 ! DI 268 CN R30C3H7O2U+R3OOH=>C3H8O2Pdeux+O2 2.0E+0011 0.000 -1300.0 ! DI 270 CN Rprop26C3H5Y+R3OOH=>C3H6Y+O2 2.5E+0010 1.000 3460.0 ! DI 213 CN Rprop36C3H5O2UZ+R3OOH=>C3H6O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 207 CN Rprop38C3H7O3LU+R3OOH=>C3H8O3LP+O2 2.0E+0011 0.000 -1300.0 ! DI 209 CN Rprop39C3H7O3LU+R3OOH=>C3H8O3LP+O2 2.0E+0011 0.000 -1300.0 ! DI 210 CN ! Autre reaction de consommation de Rprop36C3H5O2UZ Rprop36C3H5O2UZ=>HCHO+R13CH2CHO 1.7E+0009 1.000 26000.0 ! DI 210 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C3H6O2PZ=>R2OH+RpropC3H5O 0.375E+0016 0.000 43000.0 ! DHP 273 RpropC3H5O=>R1H+C2H3CHOZ 1.10E+0013 0.000 18451.0 RpropC3H5O=>R10C2H3V+HCHO 3.39E+0014 0.000 22658.0 RpropC3H5O+C3H8=>C3H6OLZ+R19C3H7 5.4E+0006 2.000 450.0 ! ME 205 CW RpropC3H5O+C3H8=>C3H6OLZ+R26C3H7 5.2E+0006 2.000 -765.0 ! ME 206 CW C3H6O2PY=>R2OH+R1H+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 275 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 274 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 276 C4H10O2P=>R2OH+R11C2H5+CH3CHO 0.375E+0016 0.000 43000.0 ! DHP 277 ! C3H8O2Pun=>R2OH+RalkC3H7Oun 0.375E+0016 0.000 43000.0 ! DHP 272 RalkC3H7Oun+O2=>C2H5CHO+R3OOH 8.43E+0009 0.000 220.0 !2001ATK/BAU1-56 RalkC3H7Oun+R3OOH=>C3H7OH-I+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN RalkC3H7Oun+C3H8=>C3H7OH-I+R19C3H7 5.4E+0006 2.000 450.0 ! ME 205 CW RalkC3H7Oun+C3H8=>C3H7OH-I+R26C3H7 5.2E+0006 2.000 -765.0 ! ME 206 CW RalkC3H7Oun=>R1H+C2H5CHO 7.00E10 1.040 19841.0 !Alkoxy RalkC3H7Oun=>R11C2H5+HCHO 8.06E13 0.079 14052.0 !Alkoxy ! C3H8O2Pdeux=>R2OH+RalkC3H7Odeux 0.375E+0016 0.000 43000.0 ! DHP 272 RalkC3H7Odeux+O2=>C2H6CO+R3OOH 9.04E+0009 0.000 400.0 !1997ATK99-111 RalkC3H7Odeux+R3OOH=>C3H7OH-II+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN RalkC3H7Odeux+C3H8=>C3H7OH-II+R19C3H7 5.4E+0006 2.000 450.0 ! ME 205 CW RalkC3H7Odeux+C3H8=>C3H7OH-II+R26C3H7 5.2E+0006 2.000 -765.0 ! ME 206 CW RalkC3H7Odeux=>R1H+C2H6CO 2.81E11 0.772 17897.0 !Alkoxy RalkC3H7Odeux=>R4CH3+CH3CHO 5.40E13 0.242 14331.0 !Alkoxy ! Alcoholhydroperoxide decomposition C3H8O3LP=>R2OH+CH3CHO+R6CH2OH 1.5E+0016 0.000 43000.0 ! DLP 218 C3H6O3LPZ=>R2OH+R6CH2OH+CH2COZ 1.5E+0016 0.000 43000.0 ! DLP 219 ! Dihydroperoxide decomposition C3H6O4P2Z=>R2OH+R2OH+CH2COZ+HCHO 0.375E+0016 0.000 43000.0 ! DKD 278 C3H6O4P2Z=>R2OH+R3OOH+HCHO+C2H2T 0.375E+0016 0.000 43000.0 ! DKD 279 ! Ketohydroperoxide decomposition C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 0.375E+0016 0.000 43000.0 ! DKP 280 C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 0.375E+0016 0.000 43000.0 ! DKP 281 C3H6O4LKP=>R6CH2OH+R2OH+HCHO+B2CO 1.5E+0016 0.000 43000.0 ! LKP 222 ! Aldohydroperoxide decomposition C4H8O3AP=>R2OH+CH3CHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DAP 283 ! C3H6O3AP=>R2OH+OC3H5OA 0.375E+0016 0.000 43000.0 ! DAP 282 OC3H5OA+O2=>OC3H4OA+R3OOH 8.43E+0009 0.000 220.0 !2001ATK/BAU1-56 OC3H5OA+R3OOH=>HOC3H5OA+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN OC3H5OA+C3H8=>HOC3H5OA+R19C3H7 5.4E+0006 2.000 450.0 ! ME 205 CW OC3H5OA+C3H8=>HOC3H5OA+R26C3H7 5.2E+0006 2.000 -765.0 ! ME 206 CW OC3H5OA=>R1H+OC3H4OA 1.89E11 0.971 22131.0 !K-Alkoxy OC3H5OA=>HCHO+R13CH2CHO 2.15E12 0.427 12150.0 !K-Alkoxy OC3H5OA=RHOC3H4OA 4.72E10 0.311 9162.0 !K-Alkoxy-Isom ! OC3H4OA+R1H=>H2+ROC3H3OA 8.0E+0013 0.000 4200.0 ! ADZ 536 OC3H4OA+R2OH=>H2O+ROC3H3OA 8.4E+0012 0.000 500.0 ! ADZ 537 OC3H4OA+R3OOH=>H2O2+ROC3H3OA 2.0E+0012 0.000 10000.0 ! ADZ 538 OC3H4OA+R4CH3=>CH4+ROC3H3OA 4.0E-0006 5.600 2500.0 ! ADZ 539 OC3H4OA+R11C2H5=>C2H6+ROC3H3OA 2.6E+0012 0.000 8500.0 ! ADZ 540 ROC3H3OA=>R13CH2CHO+B2CO 1.8E+0014 0.000 15600.0 ! COR 561 ROC3H3OA+O2=>ROC3H3O3A 3.0E+0019 -2.500 0.0 ! COR 575 ROC3H3O3A=>CH2COZ+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 578 ! HOC3H5OA+R1H=>H2+RHOC3H4OA 4.0E+0013 0.000 4200.0 ! ADZ 547 HOC3H5OA+R2OH=>H2O+RHOC3H4OA 4.2E+0012 0.000 500.0 ! ADZ 548 HOC3H5OA+R3OOH=>H2O2+RHOC3H4OA 1.0E+0012 0.000 10000.0 ! ADZ 549 HOC3H5OA+R4CH3=>CH4+RHOC3H4OA 2.0E-0006 5.600 2500.0 ! ADZ 550 HOC3H5OA+R11C2H5=>C2H6+RHOC3H4OA 1.3E+0012 0.000 8500.0 ! ADZ 551 RHOC3H4OA=>R24C2H4OH+B2CO 1.8E+0014 0.000 15600.0 ! COR 561 RHOC3H4OA+O2=>RHOC3H4O3A 3.0E+0019 -2.500 0.0 ! COR 575 RHOC3H4O3A=>C2H4OLY+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 578 ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition C3H6O3E#3P=>R2OH+HCHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DHC 284 C3H6O3E#4P=>R2OH+HCHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DHC 285 C4H8O3E#3P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 286 C4H8O3E#4P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 287 C4H8O3E#5P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 288 ! Alkane reactions C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 289 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 290 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 291 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 292 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 293 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 294 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 295 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 296 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 297 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 298 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 299 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 300 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 301 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 302 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 303 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 304 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 305 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 306 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 307 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 308 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 309 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 310 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 311 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 312 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 313 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 314 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 315 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 316 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 317 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 318 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 319 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 320 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 321 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 322 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 323 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 324 DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 325 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 326 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 327 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 328 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 329 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 330 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 331 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 332 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 333 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 334 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 335 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 336 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 337 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 338 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 339 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 340 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 341 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 342 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 343 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 344 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 345 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 346 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 347 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 348 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 349 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 350 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 351 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 352 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 353 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 354 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 355 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 356 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 357 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 358 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 359 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 360 DUPLICATE C4H8OE#5+R1H=>H2+R11C2H5+CH2COZ 3.6E+0007 2.000 5000.0 ! DE# 361 C4H8OE#5+R2OH=>H2O+R11C2H5+CH2COZ 1.0E+0007 2.000 -765.0 ! DE# 362 C4H8OE#5+R3OOH=>H2O2+R11C2H5+CH2COZ 1.6E+0012 0.000 15500.0 ! DE# 363 C4H8OE#5+R4CH3=>CH4+R11C2H5+CH2COZ 8.0E+0011 0.000 9600.0 ! DE# 364 C4H8OE#5+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 1.2E+0013 0.000 17500.0 ! DE# 365 C4H8OE#5+R11C2H5=>C2H6+R11C2H5+CH2COZ 8.0E+0011 0.000 11000.0 ! DE# 366 C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 367 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 368 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 369 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 370 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 371 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 372 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 373 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 374 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 375 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 376 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 377 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 378 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 379 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 380 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 381 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 382 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 383 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 384 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 385 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 386 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 387 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 388 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 389 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 390 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C3H6OE#4+R1H=>H2+C3H5OE#4 2.7E+0007 2.000 5000.0 ! ME# 391 C3H6OE#4+R2OH=>H2O+C3H5OE#4 7.8E+0006 2.000 -765.0 ! ME# 392 C3H6OE#4+R3OOH=>H2O2+C3H5OE#4 1.2E+0012 0.000 15500.0 ! ME# 393 C3H6OE#4+R4CH3=>CH4+C3H5OE#4 6.0E+0011 0.000 9600.0 ! ME# 394 C3H6OE#4+R8CH3OO=>CH3OOH+C3H5OE#4 9.0E+0012 0.000 17500.0 ! ME# 395 C3H6OE#4+R11C2H5=>C2H6+C3H5OE#4 6.0E+0011 0.000 11000.0 ! ME# 396 ! decompositions of cyclo-ether radicals ! Addition of oxygen on cyclo-ether radicals C3H5OE#4+O2=>C3H5O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 397 C3H5O3E#4U=>C3H5OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 398 ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals C3H5O3E#4U=>C3H5O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 399 C3H5O3E#4P=>C3H5O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 400 !Addition of oxygen on cyclo-peroxy radicals C3H5O3E#4P+O2=>C3H5O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 401 C3H5O5E#4UP=>C3H5O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 402 ! Formation of cyclo-ether ketohydroperoxydes C3H5O5E#4UP=>R2OH+C3H4O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 403 ! Decomposition of cyclo-ether ketohydroperoxydes ! Olefin reactions ! addition of H and CH3 on olefins !C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 404 ! DUPLICATE !C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 405 ! DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 406 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 407 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 408 C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 411 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 412 DUPLICATE C4H8Z+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 413 C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 414 C5H10Z+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 415 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 416 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 417 C5H10Z+R1H=>2C2H4Z+R4CH3 9.6E+0010 0.000 8000.0 ! ADZ 418 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 419 ! addition of OH on olefins !C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 420 !C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 421 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 422 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 423 C4H8Z+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 426 C4H8Z+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 427 C5H10Z+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 428 C5H10Z+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 429 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 430 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 431 ! addition of O on olefins !C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 432 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 432 C4H8Z+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 432 C5H10Z+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 432 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 432 ! retroene reactions C5H10Z=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 432 C6H12Z=>C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! RTZ 433 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 434 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 435 C4H8Z+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 437 C5H10Z+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 438 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 439 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 440 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 441 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 442 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 443 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 444 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 445 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 446 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 447 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 448 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 449 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 450 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 451 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 452 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 453 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 454 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 455 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 456 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 457 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 458 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 459 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 460 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 461 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 462 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 463 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 464 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 465 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 466 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 467 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 468 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 469 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 470 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 471 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 472 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 473 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 474 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 475 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 476 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 477 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 478 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 479 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 480 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 481 DUPLICATE ! Metathesis with YH !C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 482 !C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 483 !C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 484 !C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 485 !C3H6Y+R8CH3OO=>RC3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 486 !C3H6Y+R11C2H5=>RC3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 487 C4H8Y+R1H=>RC4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 488 DUPLICATE C4H8Y+R1H=>RC4H7Y+H2 2.9E+0007 2.000 7700.0 ! MES 489 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 490 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 2.7E+0006 2.000 450.0 ! MES 491 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 492 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 493 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 1.0E+0011 0.000 7300.0 ! MES 494 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 3.0E-0001 4.000 8200.0 ! MES 495 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 496 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 497 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 498 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 499 DUPLICATE !C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 500 C4H8Y+B1O=>RC4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 501 DUPLICATE C4H8Y+B1O=>RC4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 502 DUPLICATE ! Addition of .Y on YH Rprop26C3H5Y+C4H8Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 503 Rprop26C3H5Y+C3H6Y=>R10C2H3V+C4H8Z 6.0E+0009 0.000 11400.0 ! ADY 504 RC4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 505 RC4H7Y+C3H6Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 506 ! Alkohol reactions C3H7OH-I+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 507 DUPLICATE C3H7OH-I+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 508 DUPLICATE C3H7OH-I+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 509 C3H7OH-I+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 510 DUPLICATE C3H7OH-I+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 511 DUPLICATE C3H7OH-I+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 512 C3H7OH-I+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 513 DUPLICATE C3H7OH-I+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 514 DUPLICATE C3H7OH-I+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 515 C3H7OH-I+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 516 DUPLICATE C3H7OH-I+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 517 DUPLICATE C3H7OH-I+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 518 C3H7OH-I+R8CH3OO=>CH3OOH+R2OH+C3H6Y 6.0E+0012 0.000 20000.0 ! MOL 519 - Bug DUPLICATE C3H7OH-I+R8CH3OO=>CH3OOH+R2OH+C3H6Y 6.0E+0012 0.000 17500.0 ! MOL 520 - Bug DUPLICATE C3H7OH-I+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 521 C3H7OH-I+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 522 DUPLICATE C3H7OH-I+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 523 DUPLICATE C3H7OH-I+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 524 C3H7OH-II+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 507 DUPLICATE C3H7OH-II+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 508 DUPLICATE C3H7OH-II+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 509 C3H7OH-II+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 510 DUPLICATE C3H7OH-II+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 511 DUPLICATE C3H7OH-II+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 512 C3H7OH-II+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 513 DUPLICATE C3H7OH-II+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 514 DUPLICATE C3H7OH-II+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 515 C3H7OH-II+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 516 DUPLICATE C3H7OH-II+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 517 DUPLICATE C3H7OH-II+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 518 C3H7OH-II+R8CH3OO=>CH3OOH+R2OH+C3H6Y 6.0E+0012 0.000 20000.0 ! MOL 519 - Bug DUPLICATE C3H7OH-II+R8CH3OO=>CH3OOH+R2OH+C3H6Y 6.0E+0012 0.000 17500.0 ! MOL 520 - Bug DUPLICATE C3H7OH-II+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 521 C3H7OH-II+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 522 DUPLICATE C3H7OH-II+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 523 DUPLICATE C3H7OH-II+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 524 C4H10OL+R1H=>H2+R2OH+C4H8Z 2.9E+0007 2.000 7700.0 ! MOL 525 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Z 2.7E+0007 2.000 5000.0 ! MOL 526 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 9.5E+0006 2.000 7700.0 ! MOL 527 C4H10OL+R2OH=>H2O+R2OH+C4H8Z 2.7E+0006 2.000 450.0 ! MOL 528 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Z 7.8E+0006 2.000 -765.0 ! MOL 529 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 9.0E+0005 2.000 450.0 ! MOL 530 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 6.0E+0011 0.000 17000.0 ! MOL 531 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 1.2E+0012 0.000 15500.0 ! MOL 532 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 2.0E+0011 0.000 17000.0 ! MOL 533 C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 3.0E-0001 4.000 8200.0 ! MOL 534 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 6.0E+0011 0.000 9600.0 ! MOL 535 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 1.0E-0001 4.000 8200.0 ! MOL 536 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 1.6E+0011 0.000 7300.0 ! MOL 537 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 4.4E+0011 0.000 4500.0 ! MOL 538 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 2.0E+0012 0.000 20000.0 ! MOL 539 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 3.0E+0011 0.000 13500.0 ! MOL 540 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 6.0E+0011 0.000 11000.0 ! MOL 541 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 1.0E+0011 0.000 13500.0 ! MOL 542 C3H7OH-I+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 543 DUPLICATE C3H7OH-I+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 544 DUPLICATE C3H7OH-II+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 543 DUPLICATE C3H7OH-II+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 544 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 545 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 546 DUPLICATE ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 547 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 548 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 549 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 550 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 551 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 552 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 553 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 554 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 555 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 556 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 557 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 558 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 559 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 560 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 561 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 562 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 563 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 564 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 565 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 566 C5H8OAY+R1H=>H2+Rprop26C3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 567 C5H8OAY+R2OH=>H2O+Rprop26C3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 568 C5H8OAY+R3OOH=>H2O2+Rprop26C3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 569 C5H8OAY+R4CH3=>CH4+Rprop26C3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 570 C5H8OAY+R11C2H5=>C2H6+Rprop26C3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 571 C4H6OAZ+R1H=>H2+RC4H5OZ 4.0E+0013 0.000 4200.0 ! ADZ 502 C4H6OAZ+R2OH=>H2O+RC4H5OZ 4.2E+0012 0.000 500.0 ! ADZ 503 C4H6OAZ+R3OOH=>H2O2+RC4H5OZ 1.0E+0012 0.000 10000.0 ! ADZ 504 C4H6OAZ+R4CH3=>CH4+RC4H5OZ 2.0E-0006 5.600 2500.0 ! ADZ 505 C4H6OAZ+R11C2H5=>C2H6+RC4H5OZ 1.3E+0012 0.000 8500.0 ! ADZ 506 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 572 RC4H7O=>B2CO+R19C3H7 1.8E+0014 0.000 15600.0 ! COR 573 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 574 RC4H5OZ=>C2H2T+B2CO+R4CH3 1.8E+0014 0.000 15600.0 ! COR 520 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 575 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 576 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 577 RC4H5OZ+O2=>RC4H5O3Z 3.0E+0019 -2.500 0.0 ! COR 523 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 578 RC4H7O3=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 579 RC5H9O3=>C4H8Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 580 RC4H5O3Z=>C3H4Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 527 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 581 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 582 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 583 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 584 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 585 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 586 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 587 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 588 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 589 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 590 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 591 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 592 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 593 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 594 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 595 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 596 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 597 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 598 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 599 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 600 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 601 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 602 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 603 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 604 C4H8OLY+R1H=>H2+HCHO+Rprop26C3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 605 C4H8OLY+R2OH=>H2O+HCHO+Rprop26C3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 606 C4H8OLY+R3OOH=>H2O2+HCHO+Rprop26C3H5Y 6.4E+0003 2.600 12400.0 ! ROH 607 C4H8OLY+R4CH3=>CH4+HCHO+Rprop26C3H5Y 1.0E+0011 0.000 7300.0 ! ROH 608 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+Rprop26C3H5Y 1.0E+0012 0.000 14550.0 ! ROH 609 C4H8OLY+R11C2H5=>C2H6+HCHO+Rprop26C3H5Y 1.5E+0000 3.500 4140.0 ! ROH 610 C5H10OLY+R1H=>H2+HCHO+RC4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 611 C5H10OLY+R2OH=>H2O+HCHO+RC4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 612 C5H10OLY+R3OOH=>H2O2+HCHO+RC4H7Y 6.4E+0003 2.600 12400.0 ! ROH 613 C5H10OLY+R4CH3=>CH4+HCHO+RC4H7Y 1.0E+0011 0.000 7300.0 ! ROH 614 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+RC4H7Y 1.0E+0012 0.000 14550.0 ! ROH 615 C5H10OLY+R11C2H5=>C2H6+HCHO+RC4H7Y 1.5E+0000 3.500 4140.0 ! ROH 616 C3H6OLZ+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 547 C3H6OLZ+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 548 C3H6OLZ+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 549 C3H6OLZ+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 550 C3H6OLZ+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 551 C3H6OLZ+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 552 C4H8OLZ+R1H=>H2+HCHO+RC3H5Z 5.4E+0004 2.500 -1900.0 ! ROH 559 C4H8OLZ+R2OH=>H2O+HCHO+RC3H5Z 3.0E+0006 2.000 -1520.0 ! ROH 560 C4H8OLZ+R3OOH=>H2O2+HCHO+RC3H5Z 6.4E+0003 2.600 12400.0 ! ROH 561 C4H8OLZ+R4CH3=>CH4+HCHO+RC3H5Z 1.0E+0011 0.000 7300.0 ! ROH 562 C4H8OLZ+R8CH3OO=>CH3OOH+HCHO+RC3H5Z 1.0E+0012 0.000 14550.0 ! ROH 563 C4H8OLZ+R11C2H5=>C2H6+HCHO+RC3H5Z 1.5E+0000 3.500 4140.0 ! ROH 564 ! Additions on dienes C4H6Z2+R2OH=>Rprop26C3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 617 C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 618 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 619 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 620 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 621 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 622 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 623 C7H12Y2+R1H=>H2+C4H6Z2+Rprop26C3H5Y 1.0E+0005 2.500 -1900.0 ! AD 624 C7H12Y2+R2OH=>H2O+C4H6Z2+Rprop26C3H5Y 6.0E+0006 2.000 -1520.0 ! AD 625 C7H12Y2+R3OOH=>H2O2+C4H6Z2+Rprop26C3H5Y 1.2E+0004 2.600 12400.0 ! AD 626 C7H12Y2+R4CH3=>CH4+C4H6Z2+Rprop26C3H5Y 2.0E+0011 0.000 7300.0 ! AD 627 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+Rprop26C3H5Y 2.0E+0011 0.000 7300.0 ! AD 628 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+Rprop26C3H5Y 3.0E+0000 3.500 4140.0 ! AD 629 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 630 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 631 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 632 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 633 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 634 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 635 C3H4Z2+R2OH=>R10C2H3V+HCHO 1.4E+0012 0.000 -1040.0 ! AD 578 C6H10Z2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 579 C6H10Z2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 580 C6H10Z2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 581 C6H10Z2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 582 C6H10Z2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 583 C6H10Z2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 584 ! Diels Alder ! .Y termination !Rprop26C3H5Y+R1H=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 636 !Rprop26C3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 637 !Rprop26C3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 638 !Rprop26C3H5Y+R4CH3=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 639 !Rprop26C3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 640 !Rprop26C3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 641 !Rprop26C3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 642 !Rprop26C3H5Y+R11C2H5=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 643 RC4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 644 RC4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 645 RC4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 646 RC4H7Y+R4CH3=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 647 RC4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 648 RC4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 649 RC4H7Y+R8CH3OO=>HCHO+R7CH3O+Rprop26C3H5Y 1.0E+0013 0.000 0.0 ! TER 650 RC4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 651 Rprop26C3H5Y+Rprop26C3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 652 Rprop26C3H5Y+RC4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 653 RC4H7Y+RC4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 654 ! 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 !Vasudevan et al., Inter. J. Chem. Kinet., 2005 !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)! C3H8+R14CH3CO=>CH3CHO+R26C3H7 2.0E+0011 0.000 12700.0 ! ME 245 CN C3H8+R14CH3CO=>CH3CHO+R19C3H7 6.0E+0011 0.000 15000.0 ! ME 246 CN !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 3.67E12 0. 0.05E3 !DeSain et al., Chem. Phys. Lett., 2001 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 1.57E05 2.18 17.9E3 !You et al., J. Phys. Chem. A, 2007 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! H2O2(+M)=R2OH+R2OH(+M) 2.00E12 0.90 48.7E3 !Troe, Combust. Flame, 2010 HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.7E24 -2.3 48.7E3/ TROE /0.43 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+R8CH3OO=>C2H5OH+HCHO+O2 1.8E10 0. 0.2E3 !(382,-382)! R17C2H5OO+R8CH3OO=>CH3OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! 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 7.2E12 0. 0 !Le Crâne et al., Phys. Chem. Chem. Phys., 2006 R18CH3COOO+R3OOH=CH3COOHAC+O2+B1O 1.8E12 0. 0 !Le Crâne et al., Phys. Chem. Chem. Phys., 2006 CH3COOHAC=CH4+CO2 7.08E13 0. 74600 !Duan et al., J. Am. Chem. Soc., 1995 CH3COOHAC=CH2COZ+H2O 4.47E14 0. 79800 !Duan et al., J. Am. Chem. Soc., 1995 CH3COOHAC+R2OH=R4CH3+CO2+H2O 3.24E10 0. -1470 !Huang et al., J. Phys. Chem. A, 2009 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)! R18CH3COOO+R8CH3OO=CH3COOHAC+HCHO+O2 5.1E11 0. -1.4E3 !Maricq et al., J. Phys. Chem., 1996 C3H8+R18CH3COOO=>CH3COOOH+R26C3H7 3.0E+0012 0.000 17500.0 ! ME 245 CN C3H8+R18CH3COOO=>CH3COOOH+R19C3H7 1.2E+0013 0.000 20000.0 ! ME 246 CN !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-I 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+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 !! END