ELEMENTS H O C N HE AR END SPECIES ! 375 especes ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: C6H12#6 H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ !C3H6O3KP !C4H8O3KP !C6H10O3KPZ !C4H6O3KPZ !C3H4O3KPZ C6H10Z2 C3H6O2PZ C4H8OA C4H8O2PZ C5H8Z2 C3H4Z2 C5H10OA !C3H6O2PY !C4H8O2PY !C6H10O2PZ2 C6H10OAZ ! 5-hexenal ch(//o)/ch2/ch2/ch2/ch//ch2 C5H8T C5H8OKZ !C5H8O2PZ2 !C4H6O2PZ2 !C6H10T !C5H10O3KP C6H10OKZ ! 3-hexanone ch3/ch2/ch2/c(//o)/ch//ch2 !C3H4O2PZ2 !C5H10O3AP C4H6OAZ !C5H8O2PT !C5H8O3KPZ C3H4O2PT C6H10YZ C4H6OKZ !C3H6O3AP C3H4OKZ C4H6T C3H4T !C4H8O3AP !C4H6O2PT C3H8O2P C4H10OL C5H12 C6H14 C3H6O4P2Z C4H8O4P2Z !C4H10O2P !C6H12O2PZ C6H12Z ! Secondary molecules : ! Cyclic primary molecules : C2H4OE#3 C6H10O#6K ! cycohexanone C6H10Z#6 ! cyclohexene !C6H10O3#6EP C6H12O2#6P C6H12O#6L ! cyclohexanol ! Cyclic secondary molecules : C3H6OE#3 C4H8OE#3 C6H12OE#3 ! Benzenic primary molecules : ! Free radicals : R1H ! .h R2OH ! .oh R3OOH ! .o/oh R4CH3 ! .ch3 R5CHO ! .ch//o R6CH2OH ! .ch2/oh R7CH3O ! .o/ch3 R8CH3OO ! .o/o/ch3 R9C2HT ! .c///ch R10C2H3V ! .ch//ch2 R11C2H5 ! .ch2/ch3 R12CHCOV ! .ch//c//o R13CH2CHO ! .ch2/ch//o R14CH3CO ! .c(//o)/ch3 R15C2H5O ! .o/ch2/ch3 R16C2H4OOH ! .ch2/ch2/o/oh R17C2H5OO ! .o/o/ch2/ch3 R18CH3COOO ! .o/o/c(//o)/ch3 R19C3H7 ! .ch2/ch2/ch3 R20C4H9 ! .ch2/ch2/ch2/ch3 R21CH3OCO ! .c(//o)/o/ch3 R22CO2H ! .c(//o)/oh R23C2H3O2B ! .ch2/c(//o)/oh R24C2H4OH ! .ch2/ch2/oh R25C2H4OH ! .ch(/oh)/ch3 !R26C3H7O2U ! .o/o/ch2/ch2/ch3 !R27C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R28C4H9 ! .ch(/ch3)/ch2/ch3 R29C6H11Z ! .ch2/ch2/ch2/ch2/ch//ch2 R30C3H7O2P ! .ch(/o/oh)/ch2/ch3 R31C3H7O2P ! .ch(/ch3)/ch2/o/oh R32C3H7O2P ! .ch2/ch2/ch2/o/oh R33C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R34C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R35C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R36C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh !R37C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 !R38C6H11O2UZ ! .o/o/ch2/ch2/ch2/ch2/ch//ch2 R39C6H11Z ! .ch(/ch2/ch3)/ch2/ch//ch2 R40C6H11X ! .ch(/ch//ch2)/ch2/ch2/ch3 R41C6H11V ! .c(//ch2)/ch2/ch2/ch2/ch3 R42C6H11V ! .ch//ch/ch2/ch2/ch2/ch3 R43C4H7Z ! .ch2/ch2/ch//ch2 !R44C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 !R45C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh !R46C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh !R47C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 !R48C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 !R49C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh !R50C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh !R51C4H9O2P ! .c(/o/oh)(/ch3)/ch2/ch3 !R52C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 !R53C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 !R54C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 !R55C6H11O2PZ ! .ch2/ch2/ch2/ch2/c(/o/oh)//ch2 !R56C6H11O2PZ ! .ch2/ch2/ch2/ch(/o/oh)/ch//ch2 !R57C6H11O2PZ ! .ch2/ch2/ch2/ch2/ch//ch/o/oh !R58C6H11O2PZ ! .ch(/o/oh)/ch2/ch2/ch2/ch//ch2 !R59C6H11O2PZ ! .ch2/ch2/ch(/o/oh)/ch2/ch//ch2 !R60C6H11O2PZ ! .ch(/ch2/o/oh)/ch2/ch2/ch//ch2 !R61C6H11O2PZ ! .ch(/ch2/ch2/o/oh)/ch2/ch//ch2 !R62C6H11O2PX ! .ch(/ch//ch2)/ch2/ch2/ch2/o/oh !R63C6H11O2PV ! .c(//ch2)/ch2/ch2/ch2/ch2/o/oh !R64C6H11O2UZ ! .o/o/ch(/ch2/ch3)/ch2/ch//ch2 !R65C6H11O2UZ ! .o/o/ch(/ch//ch2)/ch2/ch2/ch3 !R66C6H11O2UZ ! .o/o/ch2/ch//ch/ch2/ch2/ch3 R67C6H11Z ! .ch(/ch3)/ch2/ch2/ch//ch2 R68C6H11V ! .c(//ch/ch3)/ch2/ch2/ch3 R69C5H9OK ! .c(//o)/ch2/ch2/ch2/ch3 !R70C4H7O2UZ ! .o/o/ch2/ch2/ch//ch2 R71C4H7V ! .c(//ch2)/ch2/ch3 R72C4H7V ! .ch//ch/ch2/ch3 R104C3H5Y ! .ch2/ch//ch2 R115C6H11Z ! .ch(/ch3)/ch2/ch//ch/ch3 R116C6H11Z ! .ch2/ch2/ch2/ch//ch/ch3 R117C4H7OK ! .c(//o)/ch2/ch2/ch3 R121C3H5OK ! .c(//o)/ch2/ch3 R122C4H7Y ! .ch(/ch3)/ch//ch2 R139C4H7O2PV ! .ch//ch/ch(/o/oh)/ch3 R156C3H5V ! .ch//ch/ch3 R175C6H11V ! .c(/ch3)//ch/ch2/ch2/ch3 R176C6H11X ! .ch(/ch2/ch3)/ch//ch/ch3 R179C4H7O2PV ! .c(/ch2/o/oh)//ch/ch3 R182C4H7V ! .c(/ch3)//ch/ch3 R184C3H5O2PY ! .ch2/c(/o/oh)//ch2 R187C4H7O2PY ! .ch(/ch3)/c(/o/oh)//ch2 R225C6H11V ! .c(/ch2/ch3)//ch/ch2/ch3 R228C3H5O2UZ ! .o/o/c(//ch2)/ch3 R229C3H5O2PV ! .ch//c(/o/oh)/ch3 R250C6H11Z ! .ch2/ch2/ch//ch/ch2/ch3 R262C3H5V ! .c(//ch2)/ch3 R271C3H7 ! .ch(/ch3)2 R272C6H11O2PZ ! .ch2/ch2/ch//ch/ch(/o/oh)/ch3 !Cyclic free radicals: RC1C6H11#6 ! c(#1)h2/ch2/ch2/ch2/ch2/c(.)h/1 RC2C6H11O2#6U ! c(#1)h(/o/o(.))/ch2/ch2/ch2/ch2/ch2/1 !RC3C6H11O2#6P ! c(.)(#1)(/o/oh)/ch2/ch2/ch2/ch2/ch2/1 RC4C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/ch2/ch2/c(.)h/1 RC5C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/ch2/c(.)h/ch2/1 ! define the below RC9C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/c(.)h/ch2/ch2/1 !RC6C6H11O4#6UP ! c(#1)(/o/o(.))(/o/oh)/ch2/ch2/ch2/ch2/ch2/1 !RC7C6H11O4#6UP ! c(#1)h(/o/oh)/ch(/o/o(.))/ch2/ch2/ch2/ch2/1 !RC8C6H11O4#6UP ! c(#1)h(/o/oh)/ch2/ch(/o/o(.))/ch2/ch2/ch2/1 !RCDC6H11O4#6UP !Benzenic free radicals: ! lumped Free radicals : RC6H9OZ RC4H5OZ RC6H9O3Z RC4H5O3Z ! lumped Cyclic free radicals : N2 HE AR !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! additional species to be integrated into EXGAS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C6H10#6O#3 !1,2-epoxycyclohexane (added) !C6H10#6O#5 !1,4-epoxycyclohexane (added) C6H10OAZ !5-hexenal (this sub-mechanism exists) !RC6H9#6OK ROC6H11#6 RC6H11O#6 !cyclohexene fuel radicals RC1C6H9#6Z RC2C6H9#6Y RC3C6H9#6V ! RC6H9ZX RC6H9ZY ! Mecanisme des C6H8#6 C6H8#6-13 !1,3-cyclohexadiene C6H8#6-14 !1,4-cyclohexadiene RC6H7#6 !C6H8#6-13 fuel radical !MECHANISM OF BENZENE C6H6# C4H4O C5H6# !lC5H6 C5H4O# C5H5OH# C6H5OH# OC6H4O !toluene C6H5#C2H etC6H5 styrene C6H5C3H3 !C10H10# C6H5CHO biphenyl !C5H5# !lC5H5 !C5H7# C5H3O# C5H5O# C5H4OH# C6H5O# C6H5O2 C6H4OH# OC6H4OH C6H5# sC3H5 ! !R37C3H5Y nC4H5 iC4H5 lC6H7 lC6H5 lC6H4 C3H3 ! C4H4 ! C4H6(12) ! 1,2-butadiene aC3H4 ! allene pC3H4 ! propyne C3H2 iC4H8Y iC4H7 ! C5H8#5 C5H6#5 R1C5H7#5Z R2C5H7#5Y RC5H5#5 !C6H10#6O#4 C6H9#OOHZ ! oxidation product of the cyclohexylhydroperoxy radicals !C6H8O#6KZ R2C6H9OZ END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 ! 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 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RC6H9ZX C 6H 9O 0 G 0300.00 5000.00 1000.00 1 1.25042E+01 2.50658E-02 -7.80253E-06 1.15961E-09 -6.75215E-14 2 1.85274E+04 -3.60799E+01 -8.79463E-01 5.89335E-02 -3.20312E-05 3 8.83114E-10 3.95439E-12 2.23182E+04 3.37046E+01 4 RC6H9ZY C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.15873623E+02 0.19048588E-01-0.52256687E-05 0.71258344E-09-0.39281482E-13 2 0.31858512E+05-0.53320335E+02-0.92753637E+00 0.63174300E-01-0.48995807E-04 3 0.21451005E-07-0.43337586E-11 0.36861152E+05 0.34658127E+02 4 ! C6H8#6-13 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C6H8#6-14 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.13758581E+02 0.22514623E-01-0.78106050E-05 0.12614226E-08-0.78257672E-13 2 0.66658203E+04-0.49768173E+02-0.18172704E+01 0.60129013E-01-0.35855297E-04 3 0.57507745E-08 0.14162408E-11 0.11361468E+05 0.32363884E+02 4 RC6H7#6 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.18594037E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.23521510E+05 0.26926006E+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 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0.19998906E+05-0.34209663E+02-0.47667079E+01 0.55752620E-01-0.37288333E-04 3 0.12478028E-07-0.17537957E-11 0.24886074E+05 0.48310600E+02 4 C5H3O# 0C 5H 3O 1 G 0300.00 5000.00 1000.00 1 1.38663664E+01 7.63013012E-03-1.30630630E-06 0.00000E+00 0.00000E+00 2 3.00500624E+04-4.65791272E+01-2.97887884E+00 5.38346630E-02-4.06051040E-05 3 2.18196545E-08-3.88019537E-12 3.33238398E+04 3.71809786E+01 4 C5H5O# 0C 5H 5O 1 G 0300.00 5000.00 1000.00 1 1.52097090E+01 1.02727728E-02-1.67867868E-06 0.00000E+00 0.00000E+00 2 1.65176745E+04-5.32364822E+01-4.14389396E+00 6.19021762E-02-5.17179700E-05 3 2.10902448E-08-3.24666882E-12 2.03939516E+04 4.36794452E+01 4 C5H4OH# 0C 5H 5O 1 G 0300.00 5000.00 1000.00 1 1.73527456E+01 7.58919635E-03-1.01337052E-06 0.00000E+00 0.00000E+00 2 2.45880341E+03-6.39997216E+01-1.04398319E+00 4.67863680E-02-7.51753376E-06 3 -3.69241000E-08 2.26277976E-11 6.32013214E+03 2.96973060E+01 4 C6H5O# C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13414198E+02 0.16568124E-01-0.49319242E-05 0.71277612E-09-0.40864390E-13 2 -0.22550586E+03-0.46381676E+02-0.33557405E+01 0.61883949E-01-0.43446184E-04 3 0.92753298E-08 0.13507817E-11 0.43056396E+04 0.40200157E+02 4 C6H4OH# 0C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13779563E+02 0.16367508E-01-0.48971697E-05 0.71227574E-09-0.41120438E-13 2 0.11955674E+05-0.47630394E+02-0.19387069E+01 0.56718133E-01-0.35267523E-04 3 0.36526806E-08 0.27459495E-11 0.16329568E+05 0.34105225E+02 4 C6H5O2 0C 6H 5O 2G 0300.00 5000.00 1000.00 1 1.07410605E+01 2.54907970E-02-9.14497104E-06 1.18857745E-09 0.00000E+00 2 1.08933309E+04-2.74475670E+01 3.38459938E+01-1.59878692E-01 4.59395807E-04 3 -4.73572629E-07 1.68468973E-10 1.48704195E+04-1.20786752E+02 4 OC6H4OH 0C 6H 5O 2 G 0300.00 5000.00 1000.00 1 -0.28680062E+01 0.48046511E-01-0.20213529E-04 0.37413366E-08-0.25561183E-12 2 -0.14314042E+05 0.47972626E+02-0.32664216E+01 0.72835639E-01-0.57968322E-04 3 0.14403440E-07 0.23487022E-11-0.16911648E+05 0.40607937E+02 4 sC3H5 H 5C 3 0 0G 300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 ! !R37C3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 ! 7.00547E+00 1.19577E-02 -3.39297E-06 4.71139E-10 -2.61334E-14 2 ! 1.72524E+04 -1.38148E+01 -6.49541E-01 3.35109E-02 -2.65086E-05 3 ! 1.20219E-08 -2.36108E-12 1.94154E+04 2.58023E+01 4 iC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 9.05000000E+00 1.29567000E-02-3.72000000E-06 3.33333333E-10-0.00000000E+00 2 0.34153009E+05-0.20803606E+02 4.12679000E-01 3.52968000E-02-2.27193000E-05 3 5.62976000E-09 0.00000000E+00 0.35892140E+05 0.22543554E+02 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 ! RC6H11O#6 C 6H 11O 1 G 0300.00 5000.00 1000.00 1 0.16145977E+02 0.32662604E-01-0.11143473E-04 0.17757597E-08-0.10899197E-12 2 -0.17303688E+05-0.69061310E+02-0.74839983E+01 0.88771552E-01-0.57175916E-04 3 0.16925179E-07-0.17326667E-11-0.98466562E+04 0.56432175E+02 4 ! C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 ! C4H6(12) 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 aC3H4 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 3.59892E+00 1.55848E-02 -6.08395E-06 1.06612E-09 -6.99451E-14 2 2.13571E+04 4.33746E+00 1.68397E+00 1.99118E-02 -3.50524E-06 3 -8.91297E-09 4.90637E-12 2.17485E+04 1.40314E+01 4 pC3H4 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 3.61575E+00 1.52556E-02 -5.86875E-06 1.01768E-09 -6.62643E-14 2 2.05903E+04 4.91889E+00 2.37186E+00 1.81987E-02 -4.02551E-06 3 -6.08428E-09 3.48171E-12 2.08141E+04 1.11270E+01 4 C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 iC4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.1023354E+02 0.1841231E-01 -0.59174949E-05 0.9051230E-09 -0.54064721E-13 2 -0.6996591E+04 -0.3079703E+02 0.87209290E+00 0.3834953E-01 -0.18825667E-04 3 0.2737372E-08 0.4339873E-12 -0.38566992E+04 0.1965368E+02 4 iC4H7 C 4H 7O 0 G 0300.00 5000.00 1000.00 1 .11759228E+02 .13549635E-01 -.35852806E-05 .47239779E-09 -.25222505E-13 2 .89615527E+04 -.37862537E+02 .29105818E+00 .40609065E-01 -.27449156E-04 3 .11065969E-07 -.23460866E-11 .12670413E+05 .23278307E+02 4 C5H8#5 C 5H 8 0 0G 300.000 5000.000 1398.000 1 1.27525879e+01 2.01602949e-02-6.86564327e-06 1.06303695e-09-6.15663048e-14 2 -3.09810152e+03-4.85501459e+01-5.44615258e+00 6.33154620e-02-4.59351514e-05 3 1.71229729e-08-2.58907474e-12 3.11839629e+03 4.88944865e+01 4 C5H6#5 C 5H 6 G 300.00 5000.00 1000.00 1 .968996604E+01 .183826200E-01-.626488420E-05 .939337720E-09-.508770810E-13 2 .110211212E+05-.312300997E+02-.319673900E+01 .408136100E-01 .681650480E-06 3 -.313745900E-07 .157722310E-10 .152906800E+05 .386993800E+02 4 R1C5H7#5Z C 5H 7O 0 G 0300.00 5000.00 1000.00 1 1.26641E+01 2.65164E-02 -8.65527E-06 1.33258E-09 -7.96315E-14 2 1.67861E+04 -4.44998E+01 -5.31626E+00 7.13256E-02 -3.95134E-05 3 -4.40608E-10 5.72503E-12 2.19303E+04 4.94639E+01 4 R2C5H7#5Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.86126428E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.14073709E+05 0.50731293E+02 4 RC5H5#5 C 5H 5 G 300.00 5000.00 1000.00 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 ! .968996604E+01 .183826200E-01-.626488420E-05 .939337720E-09-.508770810E-13 2 ! .256233512E+05-.312300997E+02-.319673900E+01 .408136100E-01 .681650480E-06 3 !-.313745900E-07 .157722310E-10 .298929100E+05 .386993800E+02 4 RCDC6H11O4#6UP C 6H 11O 4 G 0300.00 5000.00 1000.00 1 0.25848804E+02 0.28416572E-01-0.88782972E-05 0.13331760E-08-0.78744709E-13 2 -0.33762504E+05-0.10783014E+03-0.36953681E+01 0.99775374E-01-0.60145630E-04 3 0.59578018E-08 0.47510208E-11-0.24930730E+05 0.47779667E+02 4 C6H10#6O#4 3/17/ 6 C 6H 10O 1 0G 300.000 5000.000 1414.000 11 1.70432456e+01 2.65572035e-02-9.13811564e-06 1.42504394e-09-8.29535921e-14 2 -1.46768181e+04-8.14912637e+01-1.38437418e+01 9.93621377e-02-7.31516433e-05 3 2.62404937e-08-3.64205396e-12-4.23721033e+03 8.37877733e+01 4 C6H9#OOHZ C 6H 10O 2 G 0300.00 5000.00 1000.00 1 0.19768095E+02 0.26278792E-01-0.87629505E-05 0.13738717E-08-0.83369082E-13 2 -0.21446949E+05-0.77619331E+02-0.38509231E+01 0.85363194E-01-0.55158271E-04 3 0.10409193E-07 0.17852342E-11-0.14537576E+05 0.46169395E+02 4 C6H8O#6KZ C 6H 8O 1 G 0300.00 5000.00 1000.00 1 0.19768095E+02 0.26278792E-01-0.87629505E-05 0.13738717E-08-0.83369082E-13 2 -0.21446949E+05-0.77619331E+02-0.38509231E+01 0.85363194E-01-0.55158271E-04 3 0.10409193E-07 0.17852342E-11-0.14537576E+05 0.46169395E+02 4 R2C6H9OZ 4/25/ 6 C 6H 9O 1 0G 300.000 5000.000 1371.000 41 1.82743378e+01 2.08902400e-02-7.01791204e-06 1.07770371e-09-6.20902691e-14 2 -1.28424612e+02-6.29645134e+01 2.54246274e+00 5.23409541e-02-2.84010485e-05 3 6.30416404e-09-2.49765669e-13 5.81545356e+03 2.33251110e+01 4 END REACTIONS ! 1344 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! unimolecular initiations : C6H12#6=>R1H+RC1C6H11#6 3.0E+0015 0.000 98698.8 ! UI 1 KB ! bimolecular initiations : C6H12#6+O2=>RC1C6H11#6+R3OOH 1.2E+0014 0.000 50649.2 ! BI 2 CW ! additions : ! additions with oxygen: ! isomerisations : R20C4H9=R28C4H9 3.3E+0009 1.000 37000.0 ! IS 107 KB R29C6H11Z=R39C6H11Z 3.3E+0009 1.000 37000.0 ! IS 115 KB R29C6H11Z=R40C6H11X 5.7E+0008 1.000 12800.0 ! IS 116 KB R29C6H11Z=R41C6H11V 4.9E+0007 1.000 13800.0 ! IS 117 KB R29C6H11Z=R42C6H11V 9.9E+0007 1.000 20200.0 ! IS 118 KB ! Attention R39C6H11Z=R41C6H11V 1.7E+0009 1.000 38800.0 ! IS 132 KB R39C6H11Z=R42C6H11V 3.3E+0009 1.000 20700.0 ! IS 133 KB ! Attention R40C6H11X=R42C6H11V 1.9E+0010 1.000 54600.0 ! IS 134 KB ! Attention R40C6H11X=R67C6H11Z 3.3E+0009 1.000 47000.0 ! IS 135 KB R40C6H11X=R68C6H11V 9.7E+0009 1.000 52600.0 ! IS 136 KB ! Attention R41C6H11V=R67C6H11Z 5.7E+0008 1.000 17300.0 ! IS 137 KB R42C6H11V=R67C6H11Z 5.7E+0008 1.000 12400.0 ! IS 138 KB ! Attention R43C4H7Z=R71C4H7V 1.7E+0009 1.000 38800.0 ! IS 139 KB R43C4H7Z=R72C4H7V 3.3E+0009 1.000 20700.0 ! IS 140 KB ! Attention R68C6H11V=R115C6H11Z 3.3E+0009 1.000 37000.0 ! IS 186 KB R68C6H11V=R116C6H11Z 8.6E+0008 1.000 19800.0 ! IS 187 KB R72C4H7V=R122C4H7Y 1.9E+0010 1.000 36300.0 ! IS 192 KB ! Attention R104C3H5Y=R156C3H5V 1.9E+0010 1.000 54600.0 ! IS 234 KB ! Attention R115C6H11Z=R175C6H11V 1.7E+0009 1.000 18700.0 ! IS 249 KB ! Attention R116C6H11Z=R176C6H11X 3.3E+0009 1.000 32500.0 ! IS 250 KB R116C6H11Z=R175C6H11V 2.9E+0008 1.000 14200.0 ! IS 251 KB ! Attention R122C4H7Y=R182C4H7V 9.7E+0009 1.000 52600.0 ! IS 254 KB ! Attention R175C6H11V=R176C6H11X 1.9E+0010 1.000 36300.0 ! IS 302 KB ! Attention R176C6H11X=R225C6H11V 9.7E+0009 1.000 52600.0 ! IS 303 KB ! Attention R225C6H11V=R250C6H11Z 5.0E+0009 1.000 39500.0 ! IS 341 KB R228C3H5O2UZ=R229C3H5O2PV 1.9E+0010 1.000 38900.0 ! IS 342 KB ! Attention ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 753 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 754 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 755 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 756 CN R28C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 757 CN R28C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 758 CN DUPLICATE R28C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 759 CN DUPLICATE R29C6H11Z=>R43C4H7Z+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 760 CW (Rp + alcene) !sensitive c2h4 and c2h2 R39C6H11Z=>R10C2H3V+C4H8Y 2.0E+0013 0.000 35500.0 ! DE 767 CN !R39C6H11Z=>R4CH3+C5H8Z2 2.0E+0013 0.000 31000.0 ! DE 768 CN (C-C cleavage --> CH3 + alcene) R39C6H11Z=>R4CH3+C5H8Z2 1.3E+12 0.000 35900.0 ! (Rp + 1,3-diene) !R40C6H11X=>R11C2H5+C4H6Z2 1.0E+0013 0.000 28700.0 ! DE 769 CW (wrong, Rp + alcene) !R40C6H11X=>R11C2H5+C4H6Z2 1.3E+0013 0.000 35900.0 ! R40C6H11X=>R19C3H7+C3H4Z2 1.0E+0013 0.000 28700.0 !R40C6H11X=>R1H+C6H10Z2 7.5E+0012 0.000 37500.0 R40C6H11X=>R1H+C6H10Z2 1.4E+0013 0.000 60000.0 ! (Tab A-I-13) R41C6H11V=>R19C3H7+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 771 CN R42C6H11V=>R20C4H9+C2H2T 2.0E+0013 0.000 33000.0 ! DE 772 CN (Rp + alcyne) R43C4H7Z=>R10C2H3V+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 773 CN R67C6H11Z=>R104C3H5Y+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 789 CN R68C6H11V=>R11C2H5+C4H6Z2 2.0E+0013 0.000 31000.0 ! DE 790 CN R68C6H11V=>R4CH3+C5H8T 2.0E+0013 0.000 31500.0 ! DE 791 CN R71C4H7V=>R4CH3+C3H4Z2 2.0E+0013 0.000 32500.0 ! DE 792 CN R72C4H7V=>R11C2H5+C2H2T 2.0E+0013 0.000 33000.0 ! DE 793 CN R156C3H5V=>R4CH3+C2H2T 2.0E+0013 0.000 31500.0 ! DE 849 CN R175C6H11V=>R19C3H7+C3H4T 2.0E+0013 0.000 33000.0 ! DE 867 CN R176C6H11X=>R4CH3+C5H8Z2 1.0E+0013 0.000 31000.0 ! DE 868 CN R179C4H7O2PV=>R3OOH+C4H6Z2 8.5E+0012 0.000 28000.0 ! DE 869 CN R179C4H7O2PV=>R4CH3+C3H4O2PT 2.0E+0013 0.000 31500.0 ! DE 870 CN R182C4H7V=>R4CH3+C3H4T 2.0E+0013 0.000 31500.0 ! DE 871 CN R225C6H11V=>R4CH3+C5H8Z2 2.0E+0013 0.000 32500.0 ! DE 894 CN R225C6H11V=>R11C2H5+C4H6T 2.0E+0013 0.000 33000.0 ! DE 895 CN R229C3H5O2PV=>R3OOH+C3H4T 8.5E+0012 0.000 28000.0 ! DE 896 CN R250C6H11Z=>R72C4H7V+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 908 CN R271C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 917 CN R272C6H11O2PZ=>R139C4H7O2PV+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 918 CN ! decomposition of R(.)CO free radicals R69C5H9OK=>R20C4H9+B2CO 2.8E+0013 0.000 17150.0 ! DE 953 CN ! decomposition to o-rings : ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 965 CW R20C4H9+O2=>C4H8Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 966 CW R28C4H9+O2=>C4H8Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 967 CW DUPLICATE R28C4H9+O2=>C4H8Y+R3OOH 1.2E+0012 0.000 5000.0 ! OX 968 CW DUPLICATE R29C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 969 CN R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 970 CW R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 971 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 972 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 973 CW R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 974 CW R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 975 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 976 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 977 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 978 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 979 CW R39C6H11Z+O2=>C6H10Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 980 CN DUPLICATE R39C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 981 CN DUPLICATE R40C6H11X+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 15200.0 ! (corrigé suivant tableau A-I-16) DUPLICATE R40C6H11X+O2=>C6H10Z2+R3OOH 1.0E+0012 0.000 22730.0 ! (corrigé suivant tableau A-I-16) DUPLICATE !R40C6H11X+O2=>C6H10Z2+R3OOH 1.6E+12 0.000 9920.0 ! OX 982 CN ! DUPLICATE !R40C6H11X+O2=>C6H10Z2+R3OOH 1.0E+12 0.000 22730.0 ! OX 983 CN ! DUPLICATE R41C6H11V+O2=>HCHO+R69C5H9OK 4.6E+0016 -1.390 1010.0 ! OX 984 CN R42C6H11V+O2=>C5H10OA+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 985 CN R43C4H7Z+O2=>C4H6Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 986 CN R68C6H11V+O2=>CH3CHO+R117C4H7OK 4.6E+0016 -1.390 1010.0 ! OX 1007 CN R69C5H9OK+O2=>C5H8OKZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1008 CN R71C4H7V+O2=>HCHO+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1009 CN R72C4H7V+O2=>C2H5CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1010 CN R104C3H5Y+O2=>C3H4Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1037 CN R115C6H11Z+O2=>C6H10Z2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1045 CN R115C6H11Z+O2=>C6H10YZ+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1046 CN R116C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1047 CN R117C4H7OK+O2=>C4H6OKZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1048 CW R121C3H5OK+O2=>C3H4OKZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1053 CW R122C4H7Y+O2=>C4H6Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1054 CN DUPLICATE R122C4H7Y+O2=>C4H6Z2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1055 CN DUPLICATE R156C3H5V+O2=>CH3CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1068 CN R175C6H11V+O2=>C4H8OA+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1089 CN R176C6H11X+O2=>C6H10Z2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1090 CN DUPLICATE R176C6H11X+O2=>C6H10Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1091 CN DUPLICATE R176C6H11X+O2=>C6H10YZ+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1092 CN R182C4H7V+O2=>CH3CHO+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1095 CN R225C6H11V+O2=>C2H5CHO+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1126 CN R250C6H11Z+O2=>C6H10Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1138 CN R262C3H5V+O2=>HCHO+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1144 CN R271C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 1146 CW ! oxidations of R(.)(OH) radicals: ! metathesis : C6H12#6+R1H=>RC1C6H11#6+H2 5.4E+07 2.000 5000.0 ! ME 1149 CN C6H12#6+R2OH=>RC1C6H11#6+H2O 1.6E+07 2.000 -765.0 ! ME 1150 CN !C6H12#6+R3OOH=>RC1C6H11#6+H2O2 2.40E+12 0.000 15500.0 ! ME 1151 CN C6H12#6+R3OOH=>RC1C6H11#6+H2O2 4.80E+12 0.000 15500.0 C6H12#6+R4CH3=>RC1C6H11#6+CH4 1.2E+12 0.000 9600.0 ! ME 1152 CN C6H12#6+R5CHO=>RC1C6H11#6+HCHO 6.5E+07 1.900 17000.0 ! ME 1153 CN C6H12#6+R6CH2OH=>RC1C6H11#6+CH3OH 3.6E+02 2.950 12000.0 ! ME 1154 CN C6H12#6+R7CH3O=>RC1C6H11#6+CH3OH 8.7E+11 0.000 4500.0 ! ME 1155 CN C6H12#6+R8CH3OO=>RC1C6H11#6+CH3OOH 1.8E+13 0.000 17500.0 ! ME 1156 CN C6H12#6+R11C2H5=>RC1C6H11#6+C2H6 1.2E+12 0.000 11000.0 ! ME 1157 CN C6H12#6+R271C3H7=>RC1C6H11#6+C3H8 1.7E-02 4.200 8000.0 ! ME 1158 CN ! to be added !C6H12#6+RC2C6H11O2#6U=>RC1C6H11#6+C6H12O2#6P 3.60E+13 0.000 17500.0 C6H12#6+RC2C6H11O2#6U=>RC1C6H11#6+C6H12O2#6P 7.20E+13 0.000 17500.0 C6H12#6+R10C2H3V=>RC1C6H11#6+C2H4Z 6.0E+12 0.00 6900. ! combinations : R1H+R271C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 1159 KB R2OH+R271C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 1160 KB R3OOH+R271C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 1161 KB R4CH3+R271C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 1162 KB R5CHO+R271C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 1163 KB R6CH2OH+R271C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 1164 KB R11C2H5+R271C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 1165 KB R271C3H7+R271C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 1166 KB R104C3H5Y+R3OOH=>C3H6O2PZ 4.0E+0015 -0.800 0.0 ! CO 1167 CN R122C4H7Y+R3OOH=>C4H8O2PZ 4.0E+0015 -0.800 0.0 ! CO 1168 CN R184C3H5O2PY+R3OOH=>C3H6O4P2Z 4.0E+0015 -0.800 0.0 ! CO 1169 CN R187C4H7O2PY+R3OOH=>C4H8O4P2Z 4.0E+0015 -0.800 0.0 ! CO 1170 CN ! dismutations : R40C6H11X+R3OOH=>C6H12Z+O2 2.5E+0010 1.000 3460.0 ! DI 1197 CN R104C3H5Y+R3OOH=>C3H6Y+O2 2.5E+0010 1.000 3460.0 ! DI 1203 CN R122C4H7Y+R3OOH=>C4H8Y+O2 2.5E+0010 1.000 3460.0 ! DI 1205 CN R176C6H11X+R3OOH=>C6H12Z+O2 2.5E+0010 1.000 3460.0 ! DI 1209 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition ! Aldohydroperoxide decomposition ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 1258 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 1259 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 1260 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 1261 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 1262 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 1263 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 1264 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 1265 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 1266 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 1267 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 1268 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 1269 DUPLICATE C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 1270 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 1271 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 1272 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 1273 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 1274 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 1275 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 1276 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 1277 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 1278 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 1279 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 1280 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 1281 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 1282 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 1283 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 1284 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 1285 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 1286 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 1287 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 1288 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 1289 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 1290 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 1291 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 1292 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 1293 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 1294 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 1295 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 1296 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 1297 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 1298 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 1299 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 1300 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 1301 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 1302 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 1303 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 1304 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 1305 DUPLICATE ! O-ring decomposition C6H12O#6L+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 1306 DUPLICATE C6H12O#6L+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 1307 DUPLICATE C6H12O#6L+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 1308 DUPLICATE C6H12O#6L+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 1309 DUPLICATE C6H12O#6L+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 1310 DUPLICATE C6H12O#6L+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 1311 DUPLICATE C6H12O#6L+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 1312 DUPLICATE C6H12O#6L+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 1313 DUPLICATE C6H12O#6L+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 1314 DUPLICATE C6H12O#6L+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 1315 DUPLICATE C6H12O#6L+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 1316 DUPLICATE C6H12O#6L+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 1317 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1318 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 1319 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1320 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 1321 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1322 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 1323 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1324 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 1325 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1326 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 1327 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1328 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 1329 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1330 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 1331 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1332 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 1333 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1334 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 1335 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1336 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 1337 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1338 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 1339 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1340 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 1341 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 1342 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 1343 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 1344 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 1345 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 1346 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 1347 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 1348 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 1349 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 1350 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 1351 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 1352 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 1353 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes ! decompositions of cyclo-ether radicals ! Addition of oxygen on cyclo-ether radicals ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals !Addition of oxygen on cyclo-peroxy radicals ! Formation of cyclo-ether ketohydroperoxydes ! 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 1354 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 1355 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 1356 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 1357 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 1358 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 1359 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 1360 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 1361 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 1362 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 1363 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 1364 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 1365 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 1366 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 1367 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 1368 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 1368 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 1368 ! retroene reactions C6H12Z=C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! RTZ 1368 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1369 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1370 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1371 ! olefin to dienes C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 1372 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 1373 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 1374 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 1375 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 1376 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 1377 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 1378 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 1379 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 1380 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 1381 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 1382 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 1383 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 1384 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 1385 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 1386 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 1387 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 1388 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 1389 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 1390 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 1391 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 1392 DUPLICATE ! Metathesis with YH !C3H6Y+R1H=>R104C3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 1393 !C3H6Y+R2OH=>R104C3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 1394 !C3H6Y+R3OOH=>R104C3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 1395 !C3H6Y+R4CH3=>R104C3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 1396 !C3H6Y+R8CH3OO=>R104C3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 1397 !C3H6Y+R11C2H5=>R104C3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 1398 !C4H8Y+R1H=>R122C4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 1399 C3H6Y+R1H<=>R104C3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 1393 C3H6Y+R2OH<=>R104C3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 1394 C3H6Y+R3OOH<=>R104C3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 1395 C3H6Y+R4CH3<=>R104C3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 1396 C3H6Y+R8CH3OO<=>R104C3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 1397 C3H6Y+R11C2H5<=>R104C3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 1398 C4H8Y+R1H<=>R122C4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 1399 DUPLICATE C4H8Y+R1H=>R122C4H7Y+H2 2.9E+0007 2.000 7700.0 ! MES 1400 DUPLICATE C4H8Y+R2OH=>R122C4H7Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 1401 DUPLICATE C4H8Y+R2OH=>R122C4H7Y+H2O 2.7E+0006 2.000 450.0 ! MES 1402 DUPLICATE C4H8Y+R3OOH=>R122C4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 1403 DUPLICATE C4H8Y+R3OOH=>R122C4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 1404 DUPLICATE C4H8Y+R4CH3=>R122C4H7Y+CH4 1.0E+0011 0.000 7300.0 ! MES 1405 DUPLICATE C4H8Y+R4CH3=>R122C4H7Y+CH4 3.0E-0001 4.000 8200.0 ! MES 1406 DUPLICATE C4H8Y+R8CH3OO=>R122C4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 1407 DUPLICATE C4H8Y+R8CH3OO=>R122C4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 1408 DUPLICATE C4H8Y+R11C2H5=>R122C4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 1409 DUPLICATE C4H8Y+R11C2H5=>R122C4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 1410 DUPLICATE C3H6Y+B1O=>R104C3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 1411 C4H8Y+B1O=>R122C4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 1412 DUPLICATE C4H8Y+B1O=>R122C4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 1413 DUPLICATE ! Addition of .Y on YH ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 1414 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 1415 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1416 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 1417 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 1418 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1419 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 1420 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 1421 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1422 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 1423 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 1424 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1425 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 1.6E+0011 0.000 7300.0 ! MOL 1426 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 2.9E+0011 0.000 4500.0 ! MOL 1427 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 0.0E+0000 0.000 0.0 ! MOL 1428 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 1429 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 1430 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1431 C4H10OL+R1H=>H2+R2OH+C4H8Y 2.9E+0007 2.000 7700.0 ! MOL 1432 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Y 2.7E+0007 2.000 5000.0 ! MOL 1433 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1434 C4H10OL+R2OH=>H2O+R2OH+C4H8Y 2.7E+0006 2.000 450.0 ! MOL 1435 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Y 7.8E+0006 2.000 -765.0 ! MOL 1436 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1437 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 6.0E+0011 0.000 17000.0 ! MOL 1438 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 1.2E+0012 0.000 15500.0 ! MOL 1439 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1440 C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 3.0E-0001 4.000 8200.0 ! MOL 1441 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 6.0E+0011 0.000 9600.0 ! MOL 1442 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1443 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 1.6E+0011 0.000 7300.0 ! MOL 1444 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 4.4E+0011 0.000 4500.0 ! MOL 1445 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 0.0E+0000 0.000 0.0 ! MOL 1446 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 3.0E+0011 0.000 13500.0 ! MOL 1447 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 6.0E+0011 0.000 11000.0 ! MOL 1448 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1449 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 1450 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 1451 DUPLICATE C3H7OH+B1O=>R2OH+R11C2H5+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1452 C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 1453 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 1454 DUPLICATE C4H10OL+B1O=>R2OH+R19C3H7+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1455 ! Aldehydes metathesis C2H5CHO+R1H=>H2+R121C3H5OK 4.0E+0013 0.000 4200.0 ! ADZ 1456 C2H5CHO+R2OH=>H2O+R121C3H5OK 4.2E+0012 0.000 500.0 ! ADZ 1457 C2H5CHO+R3OOH=>H2O2+R121C3H5OK 1.0E+0012 0.000 10000.0 ! ADZ 1458 C2H5CHO+R4CH3=>CH4+R121C3H5OK 2.0E-0006 5.600 2500.0 ! ADZ 1459 C2H5CHO+R11C2H5=>C2H6+R121C3H5OK 1.3E+0012 0.000 8500.0 ! ADZ 1460 C4H8OA+R1H=>H2+R117C4H7OK 4.0E+0013 0.000 4200.0 ! ADZ 1461 C4H8OA+R2OH=>H2O+R117C4H7OK 4.2E+0012 0.000 500.0 ! ADZ 1462 C4H8OA+R3OOH=>H2O2+R117C4H7OK 1.0E+0012 0.000 10000.0 ! ADZ 1463 C4H8OA+R4CH3=>CH4+R117C4H7OK 2.0E-0006 5.600 2500.0 ! ADZ 1464 C4H8OA+R11C2H5=>C2H6+R117C4H7OK 1.3E+0012 0.000 8500.0 ! ADZ 1465 C5H10OA+R1H=>H2+R69C5H9OK 4.0E+0013 0.000 4200.0 ! ADZ 1466 C5H10OA+R2OH=>H2O+R69C5H9OK 4.2E+0012 0.000 500.0 ! ADZ 1467 C5H10OA+R3OOH=>H2O2+R69C5H9OK 1.0E+0012 0.000 10000.0 ! ADZ 1468 C5H10OA+R4CH3=>CH4+R69C5H9OK 2.0E-0006 5.600 2500.0 ! ADZ 1469 C5H10OA+R11C2H5=>C2H6+R69C5H9OK 1.3E+0012 0.000 8500.0 ! ADZ 1470 C6H10OAZ+R1H=>H2+RC6H9OZ 4.0E+0013 0.000 4200.0 ! ADZ 1471 C6H10OAZ+R2OH=>H2O+RC6H9OZ 4.2E+0012 0.000 500.0 ! ADZ 1472 C6H10OAZ+R3OOH=>H2O2+RC6H9OZ 1.0E+0012 0.000 10000.0 ! ADZ 1473 C6H10OAZ+R4CH3=>CH4+RC6H9OZ 2.0E-0006 5.600 2500.0 ! ADZ 1474 C6H10OAZ+R11C2H5=>C2H6+RC6H9OZ 1.3E+0012 0.000 8500.0 ! ADZ 1475 C6H10OAZ+B1O=>R2OH+RC6H9OZ 1.4E+13 0.0 2300. C6H10OAZ+R7CH3O=>CH3OH+RC6H9OZ 2.4E+11 0.0 1800. ! consider also secondary allylic H (ZS) C6H10OAZ+R1H=H2+R2C6H9OZ 5.4E+04 2.50 -1900.0 C6H10OAZ+R2OH=H2O+R2C6H9OZ 3.0E+06 2.00 -1520.0 C6H10OAZ+R3OOH=H2O2+R2C6H9OZ 6.4E+03 2.60 12400.0 C6H10OAZ+R4CH3=CH4+R2C6H9OZ 1.0E+11 0.00 7300.0 C6H10OAZ+R11C2H5=C2H6+R2C6H9OZ 1.48E+01 3.50 4140.0 C6H10OAZ+R10C2H3V=C2H4Z+R2C6H9OZ 1.0E+12 0.00 6900. C6H10OAZ+B1O=R2OH+R2C6H9OZ 8.8E+10 0.70 3250. C4H6OAZ+R1H=>H2+RC4H5OZ 4.0E+0013 0.000 4200.0 ! ADZ 1476 C4H6OAZ+R2OH=>H2O+RC4H5OZ 4.2E+0012 0.000 500.0 ! ADZ 1477 C4H6OAZ+R3OOH=>H2O2+RC4H5OZ 1.0E+0012 0.000 10000.0 ! ADZ 1478 C4H6OAZ+R4CH3=>CH4+RC4H5OZ 2.0E-0006 5.600 2500.0 ! ADZ 1479 C4H6OAZ+R11C2H5=>C2H6+RC4H5OZ 1.3E+0012 0.000 8500.0 ! ADZ 1480 ! Keto radicals decomposition !RC6H9OZ=>C2H2T+B2CO+R4CH3+C2H4Z 1.8E+0014 0.000 15600.0 ! COR 1481 !alternative !RC6H9OZ=>B2CO+C2H4Z+R104C3H5Y 1.8E+14 0.000 15600.0 ! add this pathway to produce propene RC6H9OZ=>B2CO+C3H6Y+R10C2H3V 1.8E+14 0.000 15600.0 RC4H5OZ=>C2H2T+B2CO+R4CH3 1.8E+0014 0.000 15600.0 ! COR 1482 ! add decomposition for R2C6H9OZ C4H6Z2+R13CH2CHO=R2C6H9OZ 3.52E+04 2.48 6130. ! keto radicals addition to O2 RC6H9OZ+O2=>RC6H9O3Z 3.0E+0019 -2.500 0.0 ! COR 1483 RC4H5OZ+O2=>RC4H5O3Z 3.0E+0019 -2.500 0.0 ! COR 1484 ! Peracide radical decomposition ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 1487 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 1488 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 1489 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 1490 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 1491 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 1492 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 1493 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 1494 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 1495 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 1496 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 1497 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 1498 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 1499 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 1500 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 1501 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 1502 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 1503 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 1504 DUPLICATE C5H8OKZ+R1H=>H2+R104C3H5Y+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1505 DUPLICATE C5H8OKZ+R1H=>H2+R104C3H5Y+CH2COZ 5.4E+0004 2.500 -1900.0 ! MKZ 1506 DUPLICATE C5H8OKZ+R2OH=>H2O+R104C3H5Y+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1507 DUPLICATE C5H8OKZ+R2OH=>H2O+R104C3H5Y+CH2COZ 3.0E+0006 2.000 -1520.0 ! MKZ 1508 DUPLICATE C5H8OKZ+R3OOH=>H2O2+R104C3H5Y+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1509 DUPLICATE C5H8OKZ+R3OOH=>H2O2+R104C3H5Y+CH2COZ 6.4E+0003 2.600 12400.0 ! MKZ 1510 DUPLICATE C5H8OKZ+R4CH3=>CH4+R104C3H5Y+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1511 DUPLICATE C5H8OKZ+R4CH3=>CH4+R104C3H5Y+CH2COZ 1.0E+0011 0.000 7300.0 ! MKZ 1512 DUPLICATE C5H8OKZ+R8CH3OO=>CH3OOH+R104C3H5Y+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1513 DUPLICATE C5H8OKZ+R8CH3OO=>CH3OOH+R104C3H5Y+CH2COZ 1.0E+0012 0.000 14550.0 ! MKZ 1514 DUPLICATE C5H8OKZ+R11C2H5=>C2H6+R104C3H5Y+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1515 DUPLICATE C5H8OKZ+R11C2H5=>C2H6+R104C3H5Y+CH2COZ 1.5E+0000 3.500 4140.0 ! MKZ 1516 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1517 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 5.4E+0004 2.500 -1900.0 ! MKZ 1518 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 9.0E+0006 2.000 5000.0 ! MKZ 1519 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1520 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 3.0E+0006 2.000 -1520.0 ! MKZ 1521 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 2.6E+0006 2.000 -765.0 ! MKZ 1522 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1523 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 6.4E+0003 2.600 12400.0 ! MKZ 1524 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 4.0E+0011 0.000 15500.0 ! MKZ 1525 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1526 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 1.0E+0011 0.000 7300.0 ! MKZ 1527 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 2.0E+0011 0.000 9600.0 ! MKZ 1528 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1529 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 1.0E+0012 0.000 14550.0 ! MKZ 1530 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 3.0E+0012 0.000 17500.0 ! MKZ 1531 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1532 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 1.5E+0000 3.500 4140.0 ! MKZ 1533 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 2.0E+0011 0.000 11000.0 ! MKZ 1534 DUPLICATE C4H6OKZ+R1H=>H2+R10C2H3V+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1535 C4H6OKZ+R2OH=>H2O+R10C2H3V+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1536 C4H6OKZ+R3OOH=>H2O2+R10C2H3V+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1537 C4H6OKZ+R4CH3=>CH4+R10C2H3V+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1538 C4H6OKZ+R8CH3OO=>CH3OOH+R10C2H3V+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1539 C4H6OKZ+R11C2H5=>C2H6+R10C2H3V+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1540 C3H4OKZ+R1H=>H2+R10C2H3V+B2CO 2.9E+0007 2.000 7700.0 ! MKZ 1541 C3H4OKZ+R2OH=>H2O+R10C2H3V+B2CO 2.7E+0006 2.000 450.0 ! MKZ 1542 C3H4OKZ+R3OOH=>H2O2+R10C2H3V+B2CO 6.0E+0011 0.000 17000.0 ! MKZ 1543 C3H4OKZ+R4CH3=>CH4+R10C2H3V+B2CO 3.0E-0001 4.000 8200.0 ! MKZ 1544 C3H4OKZ+R8CH3OO=>CH3OOH+R10C2H3V+B2CO 6.0E+0012 0.000 20000.0 ! MKZ 1545 C3H4OKZ+R11C2H5=>C2H6+R10C2H3V+B2CO 3.0E+0011 0.000 13500.0 ! MKZ 1546 ! 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 ! Additions on dienes ! corrected rate k's ! this rxn is in butadiene submech already C4H6Z2+R2OH=>R104C3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1547 C6H10Z2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 1548 C6H10Z2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 1549 C6H10Z2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 1550 C6H10Z2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1551 C6H10Z2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1552 C6H10Z2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 1553 C5H8Z2+R2OH=>R122C4H7Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1554 C3H4Z2+R2OH=>R10C2H3V+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1555 C6H10YZ+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 1556 C6H10YZ+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 1557 C6H10YZ+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 1558 C6H10YZ+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1559 C6H10YZ+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1560 C6H10YZ+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 1561 ! Diels Alder ! .Y termination ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ !REACTIONS DE B4CH! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !REACTIONS DE B5CH2! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2HT+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2T+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 !(8,-8)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2T+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !REACTIONS DE CH4! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !REACTIONS DE R9C2HT! R9C2HT+B6CH2=C2H2T+B4CH 1.8E13 0. 0. !(21,-21)! R9C2HT+B5CH2=C2H2T+B4CH 1.8E13 0. 0. !(22,-22)! R9C2HT+CH4=C2H2T+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2T! C2H2T+M=R9C2HT+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H2T+R1H=R9C2HT+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3V! R10C2H3V(+M)=C2H2T+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2T+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2T+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2T+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2T 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2HT=2C2H2T 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2T 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2T+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2HT=C2H2T+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2T+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !REACTIONS DE C2H6! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2HT=C2H2T+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !REACTIONS DE B1O! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2HT=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2T=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2T=R12CHCOV+R1H 5.06E06 2.1 1.6E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 !(77,-77)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 !(78,-78)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2HT=C2H2T+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2HT=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2HT=R12CHCOV+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2T=R9C2HT+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2T=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2T=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2T+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2HT=C2H2T+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !REACTIONS DE HCHO! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E7 1.63 -1.06E3 !(131,-131) ; nouvelles données M. Cord ! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2HT=HCHO+C2H2T 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !REACTIONS DE R6CH2OH! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2HT=C2H2T+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2HT=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2HT=C2H2T+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2T=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !REACTIONS DE CH3OH! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2HT=C2H2T+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2HT=C2H2T+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOVD! R12CHCOV+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOV+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOV+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOV+B5CH2=R9C2HT+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOV+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOV+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOV+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COZD! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOV+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOV+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOV+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOV+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !REACTIONS DE R14CH3CO! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3!(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3!(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !REACTIONS DE R13CH2CHO! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3!(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3!(214,-214)! !REACTIONS DE CH3CHO! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !REACTIONS DE C2H4O#! C2H4OE#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4OE#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4OE#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4OE#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4OE#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4OE#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4OE#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4OE#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4OE#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4OE#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4OE#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4OE#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4OE#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4OE#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4OE#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4OE#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4OE#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4OE#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4OE#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !REACTIONS DE R15C2H5O! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !Réactions de la base alcool ! béta-scissions: C2H4Z+R2OH(+M)=R24C2H4OH(+M) 5.420E+12 0.0 0.0 LOW / 1.19E27 -3.1 0.0 / R24C2H4OH=R1H+CH3CHO 3.000E+13 0.0 34800.0 R25C2H4OH=CH3CHO+R1H 3.000E+13 0.0 38000.0 ! 3H primaire R25C2H4OH+M=CH3CHO+R1H+M 5.000E+13 0.0 21860.0 ! Konnov ! isomérisation : R24C2H4OH=R25C2H4OH 1.000E+11 0.0 27000.0 ! Konnov !oxydations : R24C2H4OH+O2=CH3CHO+R3OOH 1.600E+12 0.0 5000.0 R25C2H4OH+O2=CH3CHO+R3OOH 8.400E+15 -1.20 0.0 ! Konnov DUPLICATE R25C2H4OH+O2=CH3CHO+R3OOH 4.800E+14 0.0 5000.0 ! Konnov DUPLICATE R25C2H4OH+R1H=CH3CHO+H2 2.000E+13 0.0 0.0 R25C2H4OH+R2OH=CH3CHO+H2O 1.500E+13 0.0 0.0 R25C2H4OH+B1O=CH3CHO+R2OH 9.040E+13 0.0 0.0 !!!!!! Réactions de l'éthanol (à substituer aux réactions de l'éthanol dans la base C0-C2) !Amorçage bimoléculaire de l'éthanol C2H5OH+O2=R24C2H4OH+R3OOH 4.000E+13 0.0 50900.0 C2H5OH+O2=R25C2H4OH+R3OOH 4.000E+13 0.0 51200.0 !Métathèse de l'éthanol C2H5OH C2H5OH+R2OH=R24C2H4OH+H2O 2.563E+06 2.06 860.0 C2H5OH+R2OH=R25C2H4OH+H2O 3.000E+13 0.0 5960.0 C2H5OH+B1O=R25C2H4OH+R2OH 6.000E+05 2.46 1850.0 C2H5OH+B1O=R24C2H4OH+R2OH 5.000E+12 0.0 4411.0 C2H5OH+R1H=R25C2H4OH+H2 4.400E+12 0.0 4570.0 C2H5OH+R3OOH=R25C2H4OH+H2O2 2.000E+13 0.0 17000.0 C2H5OH+R4CH3=R25C2H4OH+CH4 4.000E+11 0.0 9700.0 C2H5OH+R4CH3=R24C2H4OH+CH4 3.000E+00 4.0 10480.0 C2H5OH+R1H=R24C2H4OH+H2 2.000E+12 0.0 9500.0 C2H5OH+R11C2H5=R24C2H4OH+C2H6 1.500E+12 0.0 11700.0 C2H5OH+R11C2H5=R25C2H4OH+C2H6 4.000E+13 0.0 10000.0 C2H5OH+R6CH2OH=R25C2H4OH+CH3OH 4.000E+11 0.0 9700.0 C2H5OH+R7CH3O=R25C2H4OH+CH3OH 2.000E+11 0.0 7000.0 C2H5OH+R15C2H5O=C2H5OH+R25C2H4OH 2.000E+11 0.0 7000.0 !REACTIONS DE O2! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ HE/0.35/ N2/0.67/ O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2HT=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2HT=R12CHCOV+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2T=R9C2HT+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2T=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! O2+R10C2H3V=C2H2T+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOV=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4OE#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3OOH! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2HT=R12CHCOV+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2T=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4OE#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E5 2.18 17.9E3 !(304,-304); nouvelles donnees M. Cord ! R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4OE#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 !(314)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW /5.53E19 -0.76 0.00 / TROE /0.5 1 1.E8/ H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 !(-314)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW /3.0E17 0.0 45.5E3/ TROE /0.5 1. 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !REACTIONS DE CO2! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !REACTIONS DE R8CH3OO! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2HT=R7CH3O+R12CHCOV 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2T=>CH3OOH+R9C2HT 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4OE#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOV 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4OE#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !REACTIONS DE CH3OOH! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2T=>C2H5OOH+R9C2HT 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4OE#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOV 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4OE#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !REACTIONS DE R16C2H4OOH! R16C2H4OOH=C2H4OE#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5OOH C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2HT=>CH3CHO+R2OH+C2H2T 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4OE#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COOOH! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS DE R21CH3OCO = CH3-O-C(.)=O R4CH3+CO2=R21CH3OCO 4.76E7 1.54 3.47E4 ! ! R7CH3O+B2CO=R21CH3OCO 1.55E6 2.02 5.73E3 ! ! ! REACTIONS DE R22CO2H = O=C(.)-OH R22CO2H(+M)=B2CO+R2OH(+M) 5.9E+12 0.53 33980 ! Larson LOW / 2.20E23 -1.83 35260.0 / R22CO2H(+M)=CO2+R1H(+M) 1.7E+12 0.31 32920 ! Larson LOW / 2.9E26 -3.02 35070.0 / ! REACTION DE R23C2H3O2B R23C2H3O2B=>CO2+R4CH3 1.70E9 1.0 38640 !******************************************************** !REACTIONS PRODUISANT DES C2+ RADICALAIRES C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS PRODUISANT DES C2+ MOLECULAIRES !REACTIONS DE R9C2HT! !R9C2HT+R9C2HT=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2T! !C2H2T+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2T+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2T+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2T+R9C2HT=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2T+C2H2T=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2HT=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2T=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !R10C2H3V+R10C2H3V=>C4H6Z2 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=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+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 !! ! decrease below !C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 5.0E12 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 !! ! delete below !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 !! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! additions to EXGAS !!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! add these unimolecular initiation phase C6H12#6=>C6H12Z 2.0E+20 -0.639 94520.0 ! Sirjean 2006 !C6H12Z=R104C3H5Y+R19C3H7 7.9E+15 0.000 70737.0 ! unimolecular initiations (1-hexene): C6H12Z=>R43C4H7Z+R11C2H5 9.3E+0016 0.000 85074.9 ! UI 5 KB C6H12Z=>R104C3H5Y+R19C3H7 2.3E+0016 0.000 73666.0 ! UI 6 KB C6H12Z=>R1H+R29C6H11Z 5.2E+0014 0.000 83437.2 ! UI 7 KB C6H12Z=>R10C2H3V+R20C4H9 1.5E+0017 0.000 99920.6 ! UI 8 KB C6H12Z+O2=>R3OOH+R29C6H11Z 1.4E+0013 0.000 49652.6 ! BI 12 CN ! cyclohexylperoxy radical low T route ! add RC6H11O#6 RC2C6H11O2#6U=>C6H10O#6K+R2OH 1.0E+09 1.355 38850.0 RC2C6H11O2#6U+RC2C6H11O2#6U=>RC6H11O#6+RC6H11O#6+O2 6.3E+10 0.00 -725.0 ! Decomposition reactions of .OOQOOH species ! .QOOH decomposition to o-rings : ! ! cyclohexyl radical ring opening RC1C6H11#6=>R29C6H11Z 2.75E+12 0.624 30810.0 ! SIRJEAN 2007 !RC1C6H11#6=R29C6H11Z 2.75E+12 0.624 30810.0 ! ! cyclohexylhydroperoxy radical oxidation RC4C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 4.5E+11 0.000 5000.0 ! SIR globalise avec non cyclique DUPLICATE RC4C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 1.6E+12 0.000 5000.0 ! SIR globalise avec non cyclique DUPLICATE RC5C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 3.2E+12 0.000 5000.0 ! SIR globalise avec non cyclique RC9C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 3.2E+12 0.000 5000.0 ! SIR globalise avec non cyclique C6H9#OOHZ=>R2OH+C4H6Z2+R13CH2CHO 1.5D+16 0.000 42000.0 !!!!!!!!!!!!!!!!!! !cyclohexene rxns! !!!!!!!!!!!!!!!!!! ! fuel radicals ! RC1C6H9#6Z ! RC2C6H9#6Y ! RC3C6H9#6V RC1C6H11#6=>R1H+C6H10Z#6 8.90E+11 0.834 36340.0 ! SIRJEAN 2007 RC2C6H11O2#6U=>C6H10Z#6+R3OOH 8.50E+12 0.00 32100. ! Ea from Simmie's paper (A factor as in an alkane) ! oxidations : ! !RC1C6H11#6+O2=C6H10Z#6+R3OOH 3.88D+12 0.000 5000.0 RC1C6H11#6+O2=>C6H10Z#6+R3OOH 7.90E+12 0.00 5000. ! (10 x 2° alkylic H) ! ! molecular elimination : C6H10Z#6=C2H4Z+C4H6Z2 5.50D+12 0.757 62450.0 ! SIRJEAN C6H10Z#6=C6H8#6-13+H2 5.0D+13 0.000 61700.0 ! recalc A benson ! unimolecular initiations : C6H10Z#6=RC1C6H9#6Z+R1H 1.2D+15 0.000 98900.0 ! kingas C6H10Z#6=RC2C6H9#6Y+R1H 1.2D+15 0.000 83200.0 ! kingas C6H10Z#6=RC3C6H9#6V+R1H 1.1D+15 0.000 107800.0 ! kingas ! bimolecular initiations : C6H10Z#6+O2=RC1C6H9#6Z+R3OOH 4.0D+13 0.000 50700.0 ! kingas C6H10Z#6+O2=RC2C6H9#6Y+R3OOH 7.2D+13 0.000 34800.0 ! C6H10Z#6+O2=RC3C6H9#6V+R3OOH 2.0D+13 0.000 59100.0 ! C6H10Z#6+C6H10Z#6=RC1C6H9#6Z+RC1C6H11#6 1.9D+13 0.000 66600.0 ! kingas C6H10Z#6+C6H10Z#6=RC2C6H9#6Y+RC1C6H11#6 1.9D+13 0.000 50900.0 ! C6H10Z#6+C6H10Z#6=RC3C6H9#6V+RC1C6H11#6 3.9D+13 0.000 75500.0 ! C6H10Z#6+C4H6Z2=RC2C6H9#6Y+R122C4H7Y 4.5D+13 0.000 32600.0 ! !C6H10Z#6+C2H4Z=RC2C6H9#6Y+R11C2H5 6.2D+13 0.000 47300.0 ! ! additions : C6H10Z#6+B1O=>C2H3CHOZ+R1H+R104C3H5Y 1.2E+05 2.56 -1130.0 ! comme tsang91 !C6H10Z#6+R2OH=RC6C6H10OH#6 2.8D+12 0.000 -1040.0 ! !C6H10Z#6+R3OOH=RC7C6H10OOH#6 1.0D+12 0.000 12000.0 ! ! metathesis : C6H10Z#6+B1O=>RC1C6H9#6Z+R2OH 5.2D+13 0.000 5200.0 ! ME 29 CN C6H10Z#6+B1O=>RC2C6H9#6Y+R2OH 1.8D+11 0.7 3250.0 ! ME 30 CN C6H10Z#6+B1O=>RC3C6H9#6V+R2OH 1.2D+11 0.7 7630.0 ! ME 31 CN C6H10Z#6+R1H=>RC1C6H9#6Z+H2 1.8D+07 2.0 5000.0 ! ME 29 CN C6H10Z#6+R1H=>RC2C6H9#6Y+H2 1.1D+05 2.5 -1900.0 ! ME 30 CN C6H10Z#6+R1H=>RC3C6H9#6V+H2 8.2D+05 2.5 9790.0 ! ME 31 CN C6H10Z#6+R2OH=>RC1C6H9#6Z+H2O 5.2D+06 2.0 -770.0 ! ME 32 CN C6H10Z#6+R2OH=>RC2C6H9#6Y+H2O 6.0D+06 2.0 -1520.0 ! ME 33 CN C6H10Z#6+R2OH=>RC3C6H9#6V+H2O 2.2D+06 2.0 1450.0 ! ME 34 CN C6H10Z#6+R3OOH=>RC1C6H9#6Z+H2O2 8.0D+11 0.000 15500.0 ! ME 35 CN C6H10Z#6+R3OOH=>RC2C6H9#6Y+H2O2 1.3D+04 2.6 12400.0 ! ME 36 CN !C6H10Z#6+R3OOH=>RC2C6H9#6Y+H2O2 8.0D+11 0.000 13500.0 ! ME 36 CN !C6H10Z#6+R3OOH=>RC3C6H9#6V+H2O2 0.0D+00 0.000 0.0 ! neglige C6H10Z#6+R4CH3=>RC1C6H9#6Z+CH4 4.0D+11 0.000 9600.0 ! ME 38 CN C6H10Z#6+R4CH3=>RC2C6H9#6Y+CH4 2.0D+11 0.000 7300.0 ! ME 39 CN C6H10Z#6+R4CH3=>RC3C6H9#6V+CH4 2.0D+00 3.5 11700.0 ! ME 40 CN !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! cyclopentene reactions C5H8#5!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C5H8#5 cyclopentene ! R1C5H7#5Z cyclopentenyl radical (alkyl) ! R2C5H7#5Y cyclopentenyl radical (allyl) ! C5H6#5 cyclopentadiene ! RC5H5#5 cyclopentadienyl radical ! RC1C6H9#6Z+R3OOH=>R2OH+R5CHO+C5H8#5 1.0E14 0.0 0.0 RC2C6H9#6Y+R3OOH=>R2OH+R5CHO+C5H8#5 1.0E14 0.0 0.0 C5H8#5=C5H8Z2 2.0E20 -0.639 94520. ! analogy cyhexane C5H8#5=C5H6#5+H2 5.0D+13 0.000 61700.0 ! analogy cyhexene C5H8#5+B1O=>R2OH+R1C5H7#5Z 5.2D+13 0.0 5200.0 C5H8#5+R1H=>H2+R1C5H7#5Z 1.8D+07 2.0 5000.0 C5H8#5+R2OH=>H2O+R1C5H7#5Z 5.2D+06 2.0 -770.0 C5H8#5+R3OOH=>H2O2+R1C5H7#5Z 8.0D+11 0.0 15500.0 C5H8#5+R4CH3=>CH4+R1C5H7#5Z 4.0D+11 0.0 9600.0 C5H8#5+B1O=>R2OH+R2C5H7#5Y 8.8D+10 0.7 3250.0 C5H8#5+R1H=>H2+R2C5H7#5Y 5.4D+04 2.5 -1900.0 C5H8#5+R2OH=>H2O+R2C5H7#5Y 3.0D+06 2.0 -1520.0 C5H8#5+R3OOH=>H2O2+R2C5H7#5Y 6.4D+03 2.6 12400.0 C5H8#5+R4CH3=>CH4+R2C5H7#5Y 1.0D+11 0.0 7300.0 R1C5H7#5Z=R2C5H7#5Y 1.9D+13 0.000 36700.0 R1C5H7#5Z+O2=C5H6#5+R3OOH 9.6E+12 0.000 2500.0 R2C5H7#5Y+O2=C5H6#5+R3OOH 9.6E+12 0.000 15160.0 C5H6#5+B1O=>R2OH+RC5H5#5 8.8D+10 0.7 3250.0 C5H6#5+R1H=>H2+RC5H5#5 5.4D+04 2.5 -1900.0 C5H6#5+R2OH=>H2O+RC5H5#5 3.0D+06 2.0 -1520.0 C5H6#5+R3OOH=>H2O2+RC5H5#5 6.4D+03 2.6 12400.0 C5H6#5+R4CH3=>CH4+RC5H5#5 1.0D+11 0.0 7300.0 !RC5H5#5=R10C2H3V+C3H2 .2000E+13 .000 68000.0 RC5H5#5+R2OH=C4H6Z2+B2CO .8530E+14 .246 4350.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Mecanisme des C6H8#6 ! C6H8#6-13: 1,3-cyclohexadiene ! C6H8#6-14: 1,4-cyclohexadiene ! RC6H7#6: C6H8#6-13 fuel radical !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! RC1C6H9#6Z+O2=R3OOH+C6H8#6-14 9.6E+12 0.000 5000.0 RC1C6H9#6Z+O2=R3OOH+C6H8#6-13 9.6E+12 0.000 2500.0 RC2C6H9#6Y+O2=R3OOH+C6H8#6-13 9.6E+12 0.000 15160.0 RC1C6H9#6Z+R3OOH=>R2OH+R13CH2CHO+C4H6Z2 1.0E+15 -0.8 0.0 ! BH RC2C6H9#6Y+R3OOH=>R2OH+C2H4Z+B2CO+R104C3H5Y 1.0E+15 -0.8 0.0 ! RC3C6H9#6V+R3OOH=>R2OH+R10C2H3V+C2H4Z+CH2COZ 1.0E+15 -0.8 0.0 ! ! isomerisations : RC1C6H9#6Z=RC2C6H9#6Y 1.9D+13 0.000 36700.0 ! RC3C6H9#6V=RC2C6H9#6Y 1.3D+13 0.000 44500.0 ! ! beta scissions RC1C6H9#6Z=RC6H9ZX 2.75E12 0.624 30810. RC2C6H9#6Y=>RC6H9ZY 2.75E12 0.624 30810. C4H6Z2+R10C2H3V=RC6H9ZX 4.20E+13 0.00 1300. ! Cavallotti 2004 (c4h6+c2h3) RC6H9ZY=C2H4Z+nC4H5 2.0E+13 0.00 34500. C6H8#6-13=C6H6#+H2 2.5E13 0.0 59.0E3 !alfassi et benson 73 !C6H6#+R1H=RC6H7#6 4.0E13 0.0 4.3E3 !! RC6H7#6=C6H6#+R1H 3.0E+13 0.0 46000. !RC6H7#6+R1H=C6H8#6-13 7.0E13 0.0 0.0 ! 2/3 C6H8#6-13=>RC6H7#6+R1H 3.0E+13 0.0 46000. C6H8#6-13+O2=RC6H7#6+R3OOH 1.4E13 0.0 27.92E3 !Ingham et dH1000 /2 C6H8#6-13+R1H=>H2+RC6H7#6 1.10E+05 2.5 -1900.0 ! C6H8#6-13+R2OH=>H2O+RC6H7#6 6.00E+06 2.0 -1520.0 ! C6H8#6-13+R3OOH=>H2O2+RC6H7#6 1.28E+04 2.6 12400.0 ! C6H8#6-13+R4CH3=>CH4+RC6H7#6 2.00E+11 0.0 7300.0 ! C6H8#6-14=C6H6#+H2 2.3E12 0.0 43.8E3 !benson 67 RC6H7#6+R1H=C6H8#6-14 3.0E13 0.0 0.0 ! 1/3 C6H8#6-14+O2=RC6H7#6+R3OOH 1.4E13 0.0 27.92E3 !Ingham et dH1000 /2 C6H8#6-14+R1H=>H2+RC6H7#6 1.10E+05 2.5 -1900.0 ! C6H8#6-14+R2OH=>H2O+RC6H7#6 6.00E+06 2.0 -1520.0 ! C6H8#6-14+R3OOH=>H2O2+RC6H7#6 1.28E+04 2.6 12400.0 ! C6H8#6-14+R4CH3=>CH4+RC6H7#6 2.00E+11 0.0 7300.0 ! ! Oxidation RC6H7#6+O2=>C6H6#+R3OOH 1.60E+12 0.0 2500.0 ! test 2500 ! Hydroperoxy ring decomposition C6H12O2#6P<=>R2OH+ROC6H11#6 1.5D+16 0.000 42000.0 ! C6H12O2#6P=>R2OH+CH3CHO+C2H4Z+R10C2H3V 1.5D+16 0.000 42000.0 !REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) ***** ! add this specie C4H4 !*** R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! !*** !C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! !C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! !C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! !C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! !C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! !C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! !C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! !C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! !C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=R104C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! !C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! !C4H6Z2+R2OH=R104C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! ! delete below C4H6Z2+R2OH=CH3CHO+R10C2H3V 16.8E12 0.0 -0.9E3 C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+B1O=R2OH+nC4H5 5.10E+13 0.0 7850. !3 x 1°H alkylic C4H6Z2+B1O=R2OH+iC4H5 8.8E+10 0.7 3250. !2 x 2°H allylic C4H6Z2+R2OH=H2O+nC4H5 26.7E+05 2.0 450. C4H6Z2+R2OH=H2O+iC4H5 3.0E+06 2.0 -1520. C4H6Z2+R1H=H2+nC4H5 28.5E+06 2.0 7700. C4H6Z2+R1H=H2+iC4H5 5.4E+04 2.5 -1900. C4H6Z2+R10C2H3V=>C2H4Z+nC4H5 1.5E+12 0.0 11500. C4H6Z2+R10C2H3V=>C2H4Z+iC4H5 1.5E+12 0.0 6900. C4H6Z2+R4CH3=nC4H5+CH4 0.3 4.0 8200. C4H6Z2+R4CH3=iC4H5+CH4 1.0E+11 0.0 7300. C4H6Z2+R1H=>R10C2H3V+C2H4Z 4.0E+13 0.0 5000. ! Hidaka et al. C4H6Z2=>R1H+iC4H5 1.4E15 0.0 98.0E3 C4H6Z2+R10C2H3V=>RC1C6H9#6Z 7.7E+13 -1.35 3994. ! Westmoreland 1989 C4H6Z2+R10C2H3V=>C6H8#6-13+R1H 4.15E-11 6.39 2444. ! Westmoreland 1989 !REACTIONS DE C4H6(12) ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6(12)=C4H6Z2 3.0E13 0.0 65.0E3 !! !C4H6(12)=C3H3+R4CH3 1.0E12 0.0 59.5E3 !! C4H6(12)=C3H3+R4CH3 7.3E14 0.0 75.4E3 !! C4H6(12)=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6(12)+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6(12)+R1H=R4CH3+aC3H4 6.0E12 0.0 2.1E3 !! C4H6(12)+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6(12)+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6(12)+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6(12)+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6(12)+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6(12)+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE aC3H4 ***** (CH2CCH2) Allene ***** aC3H4=pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! aC3H4+O2=C3H3+R3OOH 2.8E13 0.0 39.0E3 !! aC3H4+aC3H4=R104C3H5Y+C3H3 5.0E14 0.0 64.8E3 !suppfbl! !effet tres faible! aC3H4+R1H(+M)=R104C3H5Y(+M) 4.0E12 0.0 2.7E3 !! LOW /5.6E33 -5.0 4.44E3/ ! ***ajoutfbl! aC3H4+R1H(+M)=R156C3H5V(+M) 8.5E12 0.0 2.0E3 !! LOW /1.1E34 -5.0 4.44E3/ !***ajoutfbl! C2H4Z+B4CH=aC3H4+R1H 1.3E14 0.0 -0.3E3 !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! !iC4H3+B5CH2=aC3H4+R9C2HT 2.0E13 0.0 0.0 !! !aC3H4+B1O=C2H4Z+B2CO 7.8E12 0.0 1.6E3 !***retraitfbl! aC3H4+B1O=R1H+B2CO+R10C2H3V 6.6E12 0.0 3.0E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+R1H=C3H3+H2 1.3E6 2.53 9.2E3 !! aC3H4+B1O=C3H3+R2OH 6.2E12 0.0 1.9E3 !>***ajoutfbl! !d'après leur vitesse de réaction total et d'addition ! aC3H4+R2OH=C3H3+H2O 6.2E6 2.0 0.4E3 !! aC3H4+R4CH3=C3H3+CH4 2.0E12 0.0 7.7E3 !! aC3H4+R9C2HT=C3H3+C2H2T 1.0E13 0.0 0.0 !! aC3H4+R104C3H5Y=C3H3+C3H6Y 2.0E12 0.0 7.7E3 ! !aC3H4+R7CH3O=CH3OH+C3H3 4.0E12 0.0 9.6E3 !! aC3H4+R11C2H5=C2H6+C3H3 5.0E14 0.0 19.8E3 !! aC3H4+R10C2H3V=C2H4Z+C3H3 5.0E14 0.0 19.8E3 !! !aC3H4+R4CH3=C4H7-2 5.7E10 0.0 6.8E3 !! !aC3H4+R4CH3=C4H7-2 3.4E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 1.6E11 0.0 5.0E3 !! !aC3H4+R4CH3=C4H7-2 0.8E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 0.4E11 0.0 5.0E3 !! !fort effet de fall off, environ un facteur 4 pour 6.7 kPa et 1100 K (Tsang91)! !aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! !REACTIONS DE pC3H4 ***** (CH3CCH) Propyne ***** pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2T+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2HT+R4CH3 4.2E15 0.0 125.0E3 !! pC3H4+O2=C3H3+R3OOH 2.1E12 0.0 40.8E3 !! pC3H4+R1H=C2H2T+R4CH3 1.3E5 2.5 1.00E3 ! ***modif-fbl! !pC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 1.7E3 !! ! LOW /5.6E25 -7.27 6.58E3/ !***ajoutfbl! pC3H4+R1H(+M)=sC3H5(+M) 5.8E12 0.0 3.1E3 !! LOW /3.8E25 -7.27 7.98E3/ !***ajoutfbl! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 ! pC3H4+R9C2HT=C3H3+C2H2T 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOV+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 3.4E4 2.16 4.8E3 !<! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=R1H+C2H3CHOZ 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! pC3H4+R7CH3O=CH3OH+C3H3 2.0E12 0.0 4.0E3 !! !REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance (no effect) B6CH2+C2H2T=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2HT+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2T+R12CHCOV=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! C3H2+R1H=C3H3 1.0E14 0.0 0.0 !! C3H3+R3OOH=>R2OH+R9C2HT+HCHO 1.0E15 -0.8 0.0 !! !C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !shocktube! C3H3+C3H3=C6H5#+R1H 1.0E12 0.0 0.0 !flame! ! REACTIONS DES ESPECES NON OXYGENES EN C3! !REACTIONS DE C3H2 ***** (CHCCH(..))***** (no effect) B4CH+C2H2T=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2HT+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2T+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOV+B2CO+R1H 5.0E13 0.0 0.0 !! !C3H2+O2=R12CHCOV+B2CO+R1H 1.2E11 0.0 1.0E3 !chgtfbl! ! cette valeur augmente beaucoup le benzene en flamme allene ou propyne! !REACTIONS DE R104C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance !R104C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! R104C3H5Y+R1H=C3H6Y 1.0E14 0.0 0.0 !!chgtfbl! !réaction importante pour la formation de propène! R104C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! R104C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !! !peu d'effet de fall off! R104C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !R104C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! R104C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! R104C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! R104C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.0 !! sensitive R104C3H5Y+R3OOH=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !MODIF!!!!!!! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde R104C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !! R104C3H5Y+R104C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! !R104C3H5Y+R104C3H5Y=C6H10Z2 1.2E13 0.0 0.0 !! this rxn is very sensitive to fuel !reactions de iC4H8Y! iC4H8Y+R2OH=R19C3H7+HCHO 1.4E12 0.0 -1040.0 !(idem RF) iC4H8Y+R1H=iC4H7+H2 3.5E5 2.5 2510 !(idem RF) iC4H8Y+R2OH=iC4H7+H2O 6.0D+06 2.000 -298.0 ! MES 878!(idem RF) iC4H7+R1H=iC4H8Y 1.0E14 0.0 0.0 !! iC4H7+R3OOH=R2OH+HCHO+R104C3H5Y 1.0E15 -0.8 0.0 !! !Reactions du 1-butene! !C4H8Y+O2=R43C4H7Z+R3OOH 3.6E12 0.0 38.2E3 !! C4H8Y+R1H=R43C4H7Z+H2 5.4E4 2.5 -1.9E3 !! C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4E12 0.0 -1.0E3 !! !C4H8Y+R2OH=R4CH3+C2H5CHO 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=R43C4H7Z+H2O 3.0E6 2.0 -1.52E3 !! C4H8Y+R4CH3=R43C4H7Z+CH4 1.0E11 0.0 7.3E3 !! R43C4H7Z+R1H=C4H8Y 1.0E14 0.0 0.0 !< estimation>! !C4H7-2=R43C4H7Z 2.0E13 0.0 47.0E3 !! !C4H7-2+R1H=C4H8Y 1.0E14 0.0 0.0 !< estimation>! !C4H7-2+R3OOH=R2OH+CH2COZ+R11C2H5 1.0E15 -0.8 0.0 !! R43C4H7Z+R3OOH=R2OH+C2H3CHOZ+R4CH3 1.0E15 -0.8 0.0 !! C2H5CHO+R1H=H2+B2CO+R11C2H5 4.0E13 0.0 4.2E3 !! C2H5CHO+R2OH=H2O+B2CO+R11C2H5 4.0E12 0.0 0.5E3 !! !!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! benzene !!!!!!!!!!!!!!!!!!!!!!!!!!!!! !***Umimolecular inititiation! C6H5#+R1H(+M)=C6H6#(+M) 1.0E14 0.0 0.0 !! LOW /6.6E75 -16.3 7.0E3/ TROE /1.0 0.1 585 6113/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ !***Bimolecular inititiation! C6H6#+O2=C6H5#+R3OOH 6.0E13 0.0 63.4E3 !! !***additions! !C6H6#+R1H=RC6H7#6 3.2E13 0.0 3.2E3 !! C6H6#+B1O=C6H5O#+R1H 2.8E13 0.0 4.91E3 !! C6H6#+R2OH=C6H5OH#+R1H 1.3E13 0.0 10.6E3 !! C6H6#+R9C2HT=C6H5#C2H+R1H 5.0E13 0.0 0.0 !! C6H6#+R10C2H3V=styrene+R1H 7.9E11 0.0 6.4E3 !! !***Metatheses! C6H6#+R1H=C6H5#+H2 6.0E8 1.8 16.8E3 !! C6H6#+B1O=C6H5#+R2OH 2.0E13 0.0 14.7E3 !! C6H6#+R2OH=C6H5#+H2O 1.6E8 1.42 1.45E3 !! !C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !! C6H6#+R4CH3=C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R11C2H5=C6H5#+C2H6 6.3E11 0.0 15.0E3 !! C6H6#+R104C3H5Y=C6H5#+C3H6Y 6.3E11 0.0 20.0E3 !estimated! C6H6#+nC4H5=C6H5#+C4H6Z2 6.3E11 0.0 15.0E3 !estimated! C6H6#+iC4H5=C6H5#+C4H6Z2 6.3E11 0.0 20.0E3 !estimated! !REACTIONS OF RC6H7#6 RADICALS! !***Isomerization! RC6H7#6=lC6H7 2.5E14 0.7 41.8E3 !! !***Decomposition by beta-scission! !RC6H7#6=>C2H2T+nC4H5 2.0E13 0.0 50.0E3 !estimated! !Breaking of a Csp3-Csp2 bond in an allylic radical as proposed by HEYBERGER02! !***Oxidation! !RC6H7#6+O2=C6H6#+R3OOH 7.9E11 0.0 9.9E3 !estimated! !Oxidation of an allylic radical as proposed by HEYBERGER02! !***Disproportionnations! RC6H7#6+R1H=C6H6#+H2 3.3E12 0.0 0.0 !! RC6H7#6+R2OH=C6H6#+H2O 1.0E13 0.0 0.0 !estimated! RC6H7#6+R4CH3=C6H6#+CH4 3.0E12 -0.32 -0.1E3 !estimated! RC6H7#6+RC6H7#6=C6H6#+C6H8#6-13 8.4E10 0.0 -0.3E3 !estimated! !analogy with the disproprotionnations of R104C3H5Y proposed by TSANG91! !REACTIONS OF C6H5# RADICALS! !***Isomerization! C6H5#=lC6H5 5.0E13 0.0 72.5E3 !! !lC6H5 = ch///c/ch//ch/ch//ch(.)! lC6H5=>2C2H2T+R9C2HT 2.0E13 0.0 51.0E3 !estimated! !DH298 =44kcal/mol, Eadd=7 kcal/mol! lC6H5=lC6H4+R1H 2.0E12 0.0 41.0E3 !estimated! !lC6H4 = ch///c/ch//ch/c///ch , DH298 =38kcal/mol, Eadd=3 kcal/mol! !from BRAUN89 at 1500 K! !***Reactions with O2! C6H5#+O2=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! !as the addition of oxygen to alkyl radicals proposed by GLAUDE99! !***Additions! C6H5#+C2H2T=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5#+C6H6#=biphenyl+R1H 5.6E12 -0.074 7.5E3 !! !***Combinations! C6H5#+B1O=RC5H5#5+B2CO 1.0E14 0.0 0.0 !! C6H5#+R2OH=C6H5OH# 1.0E13 0.0 0.0 !calculated! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! !calculation by KINGAS! C6H5#+R5CHO=C6H5CHO 5.0E12 0.0 0.0 !estimated! C6H5#+R10C2H3V=styrene 5.0E12 0.0 0.0 !estimated! C6H5#+R11C2H5=etC6H5 5.0E12 0.0 0.0 !estimated! C6H5#+R3OOH=C6H5O#+R2OH 5.0E12 0.0 0.0 !estimated! C6H5#+C3H3=C6H5C3H3 3.0E12 0.0 0.0 !! C6H5#+C6H5#=biphenyl 3.8E31 -5.75 7.9E3 !! !***disproportionnations! C6H5#+R2OH=C6H5O#+R1H 5.0E13 0.0 0.0 !! C6H5#+RC6H7#6=C6H6#+C6H6# 1.0E12 0.0 0.0 !! !REACTIONS OF PHENYLPEROXY RADICALS! !***Decomposition by beta-scission! C6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !REACTIONS OF PHENOXY RADICALS! !***CO elimination! C6H5O#=B2CO+RC5H5#5 2.5E11 0.0 43.8E3 !! !***Combinations! !--C6H5O#+R1H(+M)=C6H5OH#(+M) 2.5E14 0.0 0.0 !! C6H5O#+R1H(+M)=C6H5OH#(+M) 1.0E14 0.0 0.0 !estimated! LOW /1.0E94 -21.84 13.9E3/ !! TROE /0.043 304 60000 5896/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ C6H5O#+R1H=C5H6#+B2CO 1.1E53 -10.7 41.4E3 !! C6H5O#+B1O=OC6H4OH 2.6E10 0.47 0.8E3 !! !C6H5O#+B1O=OC6H4OH 2.6E10 0.47 8.0E3 !! C6H5O#+B1O=OC6H4O+R1H 8.5E13 0.0 0.0 !! C6H5O#+B1O=RC5H5#5+CO2 1.0E13 0.0 0.0 !! !REACTIONS OF HYDROXYPHENOXY RADICALS! !***CO elimination! OC6H4OH=B2CO+C5H4OH# 7.4E11 0.0 43.8E3 !estimated! !as for phenoxy radicals! ! delete these !REACTIONS OF CYCLOPENTADIENYL RADICALS! !***Isomerization! !C5H5#=lC5H5 1.0E14 0.0 45.5E3 !! !lC5H5 = ch///c/ch//ch/ch2(.), DH298 =31kcal/mol! !lC5H5+R1H=lC5H6 1.0E14 0.0 0.0 !estimated! !lC5H5=C3H3+C2H2T 2.0E13 0.0 50.0E3 !estimated! !DH298 =43kcal/mol, Eadd=7 kcal/mol! !***Reactions with O2! !RC5H5#5+O2=R5CHO+C4H4O 1.2E19 -2.48 11.0E3 !! !***Combinations! !C5H5#+R1H=C5H6# 1.0E14 0.0 0.0 !estimated! !C5H5#+B1O=C5H4O#+R1H 5.8E13 -0.02 0.02E3 !! !C5H5#+B1O=>2C2H2T+R5CHO 3.2E13 -0.17 0.44E3 !! !C5H5#+R2OH=C5H5OH# 1.0E13 0.0 0.0 !calculated! !C5H5#+R3OOH=C5H5O#+R2OH 3.0E12 0.0 0.0 !calculated! !calculation by KINGAS! !C5H5#+C5H5#=>C10H10# 2.0E12 0.0 0.0 !estimated! !C10H10#=>C5H5#+C5H5# 3.2E15 0.0 57.5E3 !calculated! !***disproportionnations! !C5H5#+R3OOH=>C5H6#+O2 2.5E9 1.0 3.5E3 !estimated! !estimated as for allylic radicals (HEYBERGER02)/10! !REACTIONS OF CYCLOPENTADIONYL RADICALS! !***Decompositions by beta-scission! C5H5O#=>2C2H2T+R5CHO 2.0E13 0.0 30.0E3 !estimated! C5H5O#=C5H4O#+R1H 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !***Combinations! C5H5O#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! !***no disproportionnations considered! !REACTIONS OF HYDROXYCYCLOPENTADIENYL RADICALS! C5H4OH#+O2=C5H4O#+R3OOH 1.0E13 0.0 5.0E3 !estimated! C5H4OH#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! C5H4OH#+B1O=CO2+C2H2T+R10C2H3V 3.2E13 -0.17 0.44E3 !estimated! C5H4OH#+R3OOH=>R2OH+CO2+R10C2H3V+C2H2T 3.0E12 0.0 0.0 !estimated! C5H4OH#+R3OOH=>C5H5OH#+O2 2.5E9 1.0 3.5E3 !estimated! !Reactions derived from those of cyclopentadienyl radicals! C5H4OH#+C6H5O#=C5H4O#+C6H5OH# 1.0E12 0.0 0.0 !estimated! !**********************************************************************************! !* !* SECONDARY MECHANISM OF THE OXIDATION OF BENZENE!!* !**********************************************************************************! !REACTIONS OF ORTHOBENZOQUINONE! OC6H4O=>C5H4O#+B2CO 1.0E12 0.0 40.0E3 !! OC6H4O+R1H=>2B2CO+C2H2T+R10C2H3V 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! OC6H4O+R1H=>H2+2B2CO+C2H2T+R9C2HT 1.6E6 2.5 9.8E3 !estimated! OC6H4O+R2OH=>H2O+2B2CO+C2H2T+R9C2HT 4.4E6 2.0 1.4E3 !estimated! !estimated as the metathesis of 4 tertiary vinylic H-atoms (HEYBERGER02)! !REACTIONS OF PHENOL AND DERIVED RADICALS! C6H5OH#=C5H6#+B2CO 1.0E12 0.0 61.2E3 !! !C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.9E3 !! C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.0E3 C6H5OH#+B1O=OC6H4OH+R1H 1.6E13 0.0 3.4E3 !estimated! !as the addition of O-atoms to toluene (DACOSTA01)! C6H5OH#+R1H=C6H5O#+H2 1.2E14 0.0 12.4E3 !! C6H5OH#+B1O=C6H5O#+R2OH 1.3E13 0.0 2.9E3 !! C6H5OH#+R2OH=C6H5O#+H2O 1.4E8 1.4 -0.96E3 !! C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 10.0E3 !! !C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 1.0E3 ! Ea is 1000 kcal in Alzueta mech. C6H5OH#+R4CH3=C6H5O#+CH4 1.8E11 0.0 7.7E3 !! C6H5OH#+C6H5#=C6H5O#+C6H6# 4.9E12 0.0 4.4E3 !! C6H5OH#+RC5H5#5=C6H5O#+C5H6#5 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+R104C3H5Y=C6H5O#+C3H6Y 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+iC4H5=C6H5O#+C4H6Z2 4.9E11 0.0 9.4E3 !estimated! !A/10 and 5 kcal/mol more than C6H5# because of the stabilization! C6H5OH#+R1H=C6H4OH#+H2 1.7E14 0.0 16.0E3 !! C6H5OH#+B1O=C6H4OH#+R2OH 2.0E13 0.0 14.7E3 !estimated! C6H5OH#+R2OH=C6H4OH#+H2O 1.4E13 0.0 4.6E3 !! C6H5OH#+R3OOH=C6H4OH#+H2O2 4.0E11 0.0 28.9E3 !estimated! C6H5OH#+R4CH3=C6H4OH#+CH4 2.0E12 0.0 15.0E3 !estimated! !as the H-abstractions from benzene! C6H4OH#+O2=OC6H4OH+B1O 2.1E13 0.0 6.1E3 !estimated! !as for phenyl radicals (FRANCK94)! C6H4OH#+R1H=C6H5OH# 1.0E14 0.0 0.0 !estimated! !REACTIONS OF CYCLOPENTADIENE AND DERIVED RADICALS! C5H6#5+O2=>RC5H5#5+R3OOH 1.4E12 0.0 31.6E3 !! !C5H6#5+R1H=C5H7# 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! !C5H6#5+B1O=C5H5O#+R1H 8.9E12 -0.15 590.0 !! !C5H6#5+R1H=RC5H5#5+H2 2.8E13 0.0 2.0E3 !! !C5H6#5+B1O=RC5H5#5+R2OH 4.8E4 2.7 1.1E3 !! !C5H6#5+R2OH=RC5H5#5+H2O 3.1E6 2.0 0.0 !! !C5H6#5+R3OOH=RC5H5#5+H2O2 1.1E4 2.6 12.9E3 !! !C5H6#5+R4CH3=RC5H5#5+CH4 1.8E-1 4.0 0.0 !! !C5H6#5+R104C3H5Y=RC5H5#5+C3H6Y 6.0E12 0.0 0.0 !estimated! !C5H6#5+nC4H5=RC5H5#5+C4H6Z2 6.0E12 0.0 0.0 !estimated! !C5H6#5+iC4H5=RC5H5#5+C4H6Z2 6.0E12 0.0 0.0 !! !C5H7#=>C2H2T+R104C3H5Y 2.0E13 0.0 35.5E3 !estimated! !Breaking of a Csp3-Csp2 bond in an alkenyl radical as proposed by HEYBERGER02! !C5H7#+O2=C5H6#+R3OOH 7.9E11 0.0 5.0E3 !estimated! !oxidation of an alkylic radical! !REACTIONS OF CYCLOPENTADIONE AND DERIVED RADICALS! C5H4O#=2C2H2T+B2CO 5.7E32 -6.76 68.5E3 !! C5H4O#+R1H=B2CO+nC4H5 2.6E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to two tertiary C (HEYBERGER02)! C5H4O#+B1O=C4H4+CO2 1.0E13 0.0 2.0E3 !! C5H4O#+R1H=C5H3O#+H2 2.0E12 0.0 8.1E3 !! C5H4O#+B1O=C5H3O#+R2OH 1.4E13 0.0 14.7E3 !! C5H4O#+R2OH=C5H3O#+H2O 1.1E8 1.42 1.4E3 !! C5H3O#=C2H2T+B2CO+R9C2HT 2.0E13 0.0 51.0E3 !estimated! !estimated as the decomposition of lC6H5! C5H3O#+O2=CO2+C2H2T+R12CHCOV 9.7E58 -13.47 38.2E3 !! C5H5OH#+R1H=C5H5O#+H2 4.0E13 0.0 6.1E3 !! C5H5OH#+B1O=C5H5O#+R2OH 1.0E13 0.0 4.6E3 !! C5H5OH#+R2OH=C5H5O#+H2O 1.0E13 0.0 1.7E3 !! !Estimated from the same reaction for CH3OH! C5H5OH#+R1H=C5H4OH#+H2 1.4E13 0.0 2.0E3 !estimated! C5H5OH#+B1O=C5H4OH#+R2OH 4.8E4 2.7 1.1E3 !estimated! C5H5OH#+R2OH=C5H4OH#+H2O 1.5E6 2.0 0.0E3 !estimated! !estimated from the same reaction for cyclopentadiene! !REACTIONS OF VINYLKETENE! !additions decomposition C4H4O+R1H=>R10C2H3V+CH2COZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>C2H4Z+R12CHCOV 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>sC3H5+B2CO 1.3E13 0.0 1.5E3 !estimated! C4H4O+R2OH=>C2H3CHOZ+R5CHO 1.4E12 0.0 -1.0E3 !estimated! C4H4O+R2OH=>CO2+R104C3H5Y 1.4E12 0.0 -1.0E3 !estimated! C4H4O+B1O=>R13CH2CHO+R12CHCOV 6.0E4 2.56 -1.1E3 !estimated! C4H4O+B1O=>2CH2COZ 6.0E4 2.56 -1.1E3 !estimated! !estimated as the addition of radicals to a double bond (HEYBERGER02)! !metatheses/decomposition C4H4O+R1H=>C2H2T+R12CHCOV+H2 8.2E5 2.5 12.3E3 !estimated! C4H4O+R1H=>C3H3+B2CO+H2 4.1E5 2.5 9.8E3 !estimated! C4H4O+R2OH=>C2H2T+R12CHCOV+H2O 2.2E6 2.0 2.8E3 !estimated! C4H4O+R2OH=>C3H3+B2CO+H2O 1.1E6 2.0 1.5E3 !estimated! C4H4O+B1O=>C2H2T+R12CHCOV+R2OH 1.2E11 0.7 8.7E3 !estimated! C4H4O+B1O=>C3H3+B2CO+R2OH 6.0E10 0.7 8.7E3 !estimated! !estimated as the metatheses of vinylic H-atoms (HEYBERGER02)! !we dont have a propene submech (ZS) !REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl ***** sC3H5=R104C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2T=sC3H5 6.0E11 0.0 7.7E3 !! ! 1,4-pentadiene sub-mechanism !C5H8Z2+R1H=>H2+C2H2T+R104C3H5Y 17.4E+04 2.5 2510. !C5H8Z2+R2OH=>H2O+C2H2T+R104C3H5Y 3.0E+06 2.0 -298. !C5H8Z2+R3OOH=>H2O2+C2H2T+R104C3H5Y 9.6E+03 2.6 13900. !C5H8Z2+R4CH3=>CH4+C2H2T+R104C3H5Y 2.22 3.5 5670. !C5H8Z2+R8CH3OO=>CH3OOH+C2H2T+R104C3H5Y 19.8E+11 0.0 17050. !C5H8Z2+R11C2H5=>C2H6+C2H2T+R104C3H5Y 2.22 3.5 6640. R10C2H3V+R104C3H5Y=C5H8Z2 4.82E+13 0.00 0.00 !Tsang C2H2T+C3H6Y=R10C2H3V+R104C3H5Y 4.34E+13 0.0 46800. !Tsang !!!!!!!!!!!!!!!!!!!!!!!!!!!!! !B1O+C2H4Z=C2H4OE#3 1.00E+13 0.00 0.00 END