*************************************************************************************** * * * REACTION MECHANISM FOR OXIDATION OF METHYL BUTANOATE * * * * GENERATED BY EXGAS-ESTER * * * * DCPR, 2009 * * * *************************************************************************************** ELEMENTS H O C N HE AR END SPECIES ! 199 especes !especes excitees! OHE CHE ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: C5H10O2S-1 H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C3H6O3KP C4H8O3KP C5H8O5KPS C3H4O5KPS C5H8O2ZS C4H6OKZ C4H6O2ZS C5H10O4PS C3H6O2PZ C4H8O2PZ C5H8O4PZS C4H6O3KPZ C4H6O4PZS C4H8OA C5H8O3AS C3H4O3AS C5H8O3KS C3H6O2PY C3H8O2P C4H10OL C5H12 C6H14 C4H10O2P C3H6O4PS ! Secondary molecules : C3H6Z C4H8Z C5H10Z C6H12Z C5H10OA C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C4H8O2PY C5H8OAY C5H10OLY C8H14Y2 ! Cyclic primary molecules : C2H4OE#3 C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 C5H8O3E#3S C5H8O3E#4S C5H8O3ES#5 C5H8O3ES#6 C3H4O3ES#5 ! Cyclic secondary molecules : C5H10OE#3 C6H12OE#3 C5H6O6E#4KPS ! 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 R26C5H9O2S ! .ch2/ch2/ch2/c(//o)/o/ch3 R27C5H9O2S ! .ch2/o/c(//o)/ch2/ch2/ch3 R28C5H9O2S ! .ch(/ch2/ch3)/c(//o)/o/ch3 R29C5H9O2S ! .ch(/ch3)/ch2/c(//o)/o/ch3 R30C3H7O2U ! .o/o/ch2/ch2/ch3 R31C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R32C5H9O4US ! .o/o/ch2/ch2/ch2/c(//o)/o/ch3 R33C3H5O2S ! .ch2/c(//o)/o/ch3 R34C5H9O4US ! .o/o/ch2/o/c(//o)/ch2/ch2/ch3 R35C4H7OK ! .c(//o)/ch2/ch2/ch3 R36C5H9O4US ! .o/o/ch(/ch2/ch3)/c(//o)/o/ch3 R37C5H9O4US ! .o/o/ch(/ch3)/ch2/c(//o)/o/ch3 R38C3H7O2P ! .ch(/ch3)/ch2/o/oh R39C3H7O2P ! .ch2/ch2/ch2/o/oh R40C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R41C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R42C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R43C5H9O4PS ! .ch(/ch2/o/oh)/ch2/c(//o)/o/ch3 R44C5H9O4PS ! .ch(/ch2/ch2/o/oh)/c(//o)/o/ch3 R45C3H5O4US ! .o/o/ch2/c(//o)/o/ch3 R46C3H5O2S ! .ch2/o/c(//o)/ch3 R47C5H9O4PS ! .ch(/ch2/ch3)/c(//o)/o/ch2/o/oh R48C5H9O4PS ! .ch(/ch3)/ch2/c(//o)/o/ch2/o/oh R49C5H9O4PS ! .ch(/ch3)/ch(/o/oh)/c(//o)/o/ch3 R50C5H9O4PS ! .ch2/ch2/ch(/o/oh)/c(//o)/o/ch3 R51C5H9O4PS ! .ch2/o/c(//o)/ch(/o/oh)/ch2/ch3 R52C5H9O4PS ! .ch2/ch(/o/oh)/ch2/c(//o)/o/ch3 R53C5H9O4PS ! .ch(/ch(/o/oh)/ch3)/c(//o)/o/ch3 R54C5H9O4PS ! .ch2/o/c(//o)/ch2/ch(/o/oh)/ch3 R55C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R56C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R57C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R58C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R59C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R60C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R61C5H9O6UPS ! .o/o/ch(/ch2/o/oh)/ch2/c(//o)/o/ch3 R62C5H9O4PS ! .ch2/o/c(//o)/ch2/ch2/ch2/o/oh R63C5H9O6UPS ! .o/o/ch(/ch2/ch2/o/oh)/c(//o)/o/ch3 R64C3H5O4PS ! .ch2/o/c(//o)/ch2/o/oh R65C3H5O4US ! .o/o/ch2/o/c(//o)/ch3 R66C5H9O6UPS ! .o/o/ch(/ch2/ch3)/c(//o)/o/ch2/o/oh R67C5H9O4PS ! .ch(/o/oh)/o/c(//o)/ch2/ch2/ch3 R68C5H9O6UPS ! .o/o/ch(/ch3)/ch2/c(//o)/o/ch2/o/oh R69C5H9O6UPS ! .o/o/ch(/ch3)/ch(/o/oh)/c(//o)/o/ch3 R70C5H9O6UPS ! .o/o/ch2/ch2/ch(/o/oh)/c(//o)/o/ch3 R71C3H5O4PS ! .ch(/o/oh)/c(//o)/o/ch3 R72C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch(/o/oh)/ch2/ch3 R73C5H9O4PS ! .c(/o/oh)(/ch2/ch3)/c(//o)/o/ch3 R74C4H7O3KP ! .c(//o)/ch(/o/oh)/ch2/ch3 R75C5H9O6UPS ! .o/o/ch2/ch(/o/oh)/ch2/c(//o)/o/ch3 R76C5H9O6UPS ! .o/o/ch(/ch(/o/oh)/ch3)/c(//o)/o/ch3 R77C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch2/ch(/o/oh)/ch3 R78C5H9O4PS ! .c(/o/oh)(/ch3)/ch2/c(//o)/o/ch3 R79C4H7O3KP ! .c(//o)/ch2/ch(/o/oh)/ch3 R80C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R81C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch2/ch2/ch2/o/oh R82C5H9O4PS ! .ch(/o/oh)/ch2/ch2/c(//o)/o/ch3 R83C4H7O3KP ! .c(//o)/ch2/ch2/ch2/o/oh R84C3H5O6UPS ! .o/o/ch2/o/c(//o)/ch2/o/oh R85C3H5O4PS ! .ch2/c(//o)/o/ch2/o/oh R86C5H9O4PS ! .ch2/ch2/ch2/c(//o)/o/ch2/o/oh R87C3H5O6UPS ! .o/o/ch(/o/oh)/c(//o)/o/ch3 R88C5H9O6UPS ! .o/o/c(/o/oh)(/ch2/ch3)/c(//o)/o/ch3 R89C3H7O2P ! .ch(/o/oh)/ch2/ch3 R90C5H9O6UPS ! .o/o/c(/o/oh)(/ch3)/ch2/c(//o)/o/ch3 R91C3H7O2P ! .ch2/ch(/o/oh)/ch3 R92C5H9O6UPS ! .o/o/ch(/o/oh)/ch2/ch2/c(//o)/o/ch3 R93C3H5O6UPS ! .o/o/ch2/c(//o)/o/ch2/o/oh R94C3H5O4PS ! .ch(/o/oh)/o/c(//o)/ch3 R95C5H9O6UPS ! .o/o/ch2/ch2/ch2/c(//o)/o/ch2/o/oh R96C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 R97C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R98C3H7O2U ! .o/o/ch(/ch3)2 R99C3H7 ! .ch(/ch3)2 R100C4H7O2S ! .ch2/ch2/c(//o)/o/ch3 R101C4H7O2EK ! .o/c(//o)/ch2/ch2/ch3 !Cyclic free radicals: ! lumped Free radicals : RC3H5Y RC4H7Y RC3H5O RC3H5O3 RC5H9O RC5H9O3 ! lumped Cyclic free radicals : RC5H7O3E#4S RC5H7O3ES#5 RC5H7O3ES#6 RC5H7O5E#4US RC5H7O5E#4PS RC5H7O7E#4UPS RC5H7O7E#4P2S N2 HE AR END THERMO ALL 300.000 1000.000 5000.000 !especes excitees! OHE C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 5.17400E+04 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 5.17400E+04 1.19670E+00 4 CHE 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 0.10500000E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10500000E+06 0.03331588E+02 4 !!!!!!!!!! N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.5272660E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 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0.47362800E-07-0.56286243E-11-0.66417078E+05 0.55803089E+02 4 R78C5H9O4PS C 5H 9O 4 G 0300.00 5000.00 1000.00 1 0.21878384E+02 0.19625597E-01-0.51267316E-05 0.67702893E-09-0.36641544E-13 2 -0.55309156E+05-0.73110550E+02-0.11928616E+01 0.10136776E+00-0.11905377E-03 3 0.73982527E-07-0.18095589E-10-0.49847902E+05 0.41560890E+02 4 R79C4H7O3KP C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.17677742E+02 0.14111058E-01-0.35076496E-05 0.44681342E-09-0.23604926E-13 2 -0.27188234E+05-0.55595840E+02 0.21639087E+01 0.61751038E-01-0.62030740E-04 3 0.35138942E-07-0.83346047E-11-0.22997527E+05 0.23705193E+02 4 R80C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 R81C5H9O6UPS C 5H 9O 6 G 0300.00 5000.00 1000.00 1 0.26154055E+02 0.20002594E-01-0.51119514E-05 0.66747347E-09-0.36017928E-13 2 -0.71067141E+05-0.92556030E+02-0.25235598E+01 0.10808536E+00-0.98801174E-04 3 0.37850242E-07-0.29498739E-11-0.63914086E+05 0.52637959E+02 4 R82C5H9O4PS C 5H 9O 4 G 0300.00 5000.00 1000.00 1 0.21668009E+02 0.19898724E-01-0.52362807E-05 0.69629930E-09-0.37923413E-13 2 -0.51753727E+05-0.71757538E+02-0.13515997E+01 0.10055888E+00-0.11716258E-03 3 0.73173524E-07-0.18243834E-10-0.46233555E+05 0.42951694E+02 4 R83C4H7O3KP C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.16982098E+02 0.14727856E-01-0.37093969E-05 0.47728843E-09-0.25398146E-13 2 -0.24448717E+05-0.51191063E+02 0.27395420E+01 0.56707717E-01-0.53306736E-04 3 0.29231964E-07-0.69305117E-11-0.20471291E+05 0.22153219E+02 4 R84C3H5O6UPS C 3H 5O 6 G 0300.00 5000.00 1000.00 1 0.21301451E+02 0.97772731E-02-0.20423117E-05 0.22984903E-09-0.11238915E-13 2 -0.63141141E+05-0.70580704E+02-0.76055056E+00 0.77959917E-01-0.74234282E-04 3 0.28060995E-07-0.17743413E-11-0.57711637E+05 0.40895267E+02 4 R85C3H5O4PS C 3H 5O 4 G 0300.00 5000.00 1000.00 1 0.16786037E+02 0.10137853E-01-0.23033842E-05 0.27348368E-09-0.13716513E-13 2 -0.47164078E+05-0.52289223E+02-0.67507863E+00 0.56888543E-01-0.34855504E-04 3 -0.47793507E-08 0.83482717E-11-0.42636789E+05 0.37447048E+02 4 R86C5H9O4PS C 5H 9O 4 G 0300.00 5000.00 1000.00 1 0.21994364E+02 0.19009721E-01-0.48473880E-05 0.62798661E-09-0.33493607E-13 2 -0.52472504E+05-0.74355804E+02-0.40519199E+01 0.10481701E+00-0.10831717E-03 3 0.53554722E-07-0.92557932E-11-0.46227164E+05 0.56156490E+02 4 R87C3H5O6UPS C 3H 5O 6 G 0300.00 5000.00 1000.00 1 0.21345718E+02 0.99830311E-02-0.21272508E-05 0.24314811E-09-0.12019591E-13 2 -0.57374375E+05-0.71683556E+02 0.79186952E+00 0.66592507E-01-0.48271533E-04 3 0.50293942E-08 0.53134285E-11-0.52005488E+05 0.33833294E+02 4 R88C5H9O6UPS C 5H 9O 6 G 0300.00 5000.00 1000.00 1 0.25552433E+02 0.21974690E-01-0.59573395E-05 0.80905826E-09-0.44675089E-13 2 -0.69067422E+05-0.91105965E+02 0.16710037E+01 0.87835595E-01-0.66071458E-04 3 0.18087688E-07 0.81291592E-12-0.62569578E+05 0.32083317E+02 4 R89C3H7O2P C 3H 7O 2 G 0300.00 5000.00 1000.00 1 0.13773190E+02 0.12478714E-01-0.30193419E-05 0.37854145E-09-0.19864939E-13 2 -0.68356982E+04-0.39605103E+02 0.39244589E+00 0.56736656E-01-0.63722880E-04 3 0.41441332E-07-0.11236257E-10-0.33718301E+04 0.28036133E+02 4 R90C5H9O6UPS C 5H 9O 6 G 0300.00 5000.00 1000.00 1 0.24890423E+02 0.23613315E-01-0.66735597E-05 0.93324781E-09-0.52531130E-13 2 -0.73424891E+05-0.88865051E+02-0.39874105E+01 0.12071273E+00-0.12862697E-03 3 0.67389095E-07-0.12824380E-10-0.66505219E+05 0.55534260E+02 4 R91C3H7O2P C 3H 7O 2 G 0300.00 5000.00 1000.00 1 0.14896511E+02 0.11743539E-01-0.28182487E-05 0.35167325E-09-0.18422740E-13 2 -0.74347480E+04-0.46675972E+02-0.70671819E-01 0.60035869E-01-0.65301727E-04 3 0.39138424E-07-0.96432836E-11-0.35576204E+04 0.29140375E+02 4 R92C5H9O6UPS C 5H 9O 6 G 0300.00 5000.00 1000.00 1 0.26492283E+02 0.19689979E-01-0.50020940E-05 0.64942501E-09-0.34863727E-13 2 -0.71743625E+05-0.95246948E+02-0.57165504E+00 0.98459058E-01-0.80325837E-04 3 0.22787122E-07 0.14437837E-11-0.64786469E+05 0.42848007E+02 4 R93C3H5O6UPS C 3H 5O 6 G 0300.00 5000.00 1000.00 1 0.21301451E+02 0.97772731E-02-0.20423117E-05 0.22984903E-09-0.11238915E-13 2 -0.63141070E+05-0.70579582E+02-0.79792923E+00 0.78217655E-01-0.74849428E-04 3 0.28671211E-07-0.19890697E-11-0.57707617E+05 0.41054699E+02 4 R94C3H5O4PS C 3H 5O 4 G 0300.00 5000.00 1000.00 1 0.16224958E+02 0.96385339E-02-0.20475172E-05 0.23056884E-09-0.11121532E-13 2 -0.47649148E+05-0.47654411E+02-0.86870944E+00 0.61593749E-01-0.52931144E-04 3 0.14824358E-07 0.14765222E-11-0.43517852E+05 0.38674553E+02 4 R95C5H9O6UPS C 5H 9O 6 G 0300.00 5000.00 1000.00 1 0.26254906E+02 0.19823430E-01-0.50068152E-05 0.64261352E-09-0.33975366E-13 2 -0.71107391E+05-0.93117966E+02-0.26846600E+01 0.10919926E+00-0.10146832E-03 3 0.40504247E-07-0.38864580E-11-0.63896812E+05 0.53320301E+02 4 R96C3H7O4UP C 3H 7O 4 G 0300.00 5000.00 1000.00 1 0.18411318E+02 0.12571108E-01-0.29156811E-05 0.35375863E-09-0.18130491E-13 2 -0.26752400E+05-0.62735687E+02 0.91786242E+00 0.56343596E-01-0.30807794E-04 3 -0.52401790E-08 0.72193970E-11-0.21896840E+05 0.28333649E+02 4 R97C3H7O4UP C 3H 7O 4 G 0300.00 5000.00 1000.00 1 0.18915003E+02 0.12915267E-01-0.31156469E-05 0.38901213E-09-0.20316124E-13 2 -0.25342105E+05-0.64053436E+02 0.13388267E+01 0.64106293E-01-0.57643643E-04 3 0.25205956E-07-0.39308422E-11-0.20607572E+05 0.26136774E+02 4 R98C3H7O2U C 3H 7O 2 G 0300.00 5000.00 1000.00 1 0.14202599E+02 0.13157809E-01-0.33661620E-05 0.43802198E-09-0.23482254E-13 2 -0.13988229E+05-0.47463253E+02-0.38399315E+00 0.53882204E-01-0.45532583E-04 3 0.19618367E-07-0.31824515E-11-0.98716543E+04 0.28052458E+02 4 R99C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 0.50435705E+01 0.19023187E-01-0.58858814E-05 0.88014340E-09-0.51967338E-13 2 0.82863809E+04-0.12154045E+01 0.93037772E+00 0.29625801E-01-0.11599923E-04 3 -0.29961074E-08 0.30861323E-11 0.93443906E+04 0.19959492E+02 4 R100C4H7O2S C 4H 7O 2 G 0300.00 5000.00 1000.00 1 0.15186673E+02 0.14522461E-01-0.37687576E-05 0.49739041E-09-0.27022746E-13 2 -0.33798387E+05-0.47323738E+02-0.27689636E+01 0.76988451E-01-0.91842674E-04 3 0.59310992E-07-0.15297433E-10-0.29367092E+05 0.42493450E+02 4 R101C4H7O2EK C 4H 7O 2 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC4H7Y C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC3H5O3 C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H9O C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H9O3 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O3E#4S C 5H 7O 3 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O3ES#5 C 5H 7O 3 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O3ES#6 C 5H 7O 3 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O5E#4US C 5H 7O 5 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O5E#4PS C 5H 7O 5 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O7E#4UPS C 5H 7O 7 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 RC5H7O7E#4P2S C 5H 7O 7 G 0300.00 5000.00 1000.00 1 0.14333981E+02 0.15515598E-01-0.41180765E-05 0.55002131E-09-0.29989906E-13 2 -0.34886223E+05-0.46597534E+02-0.16578583E+01 0.63528635E-01-0.60538921E-04 3 0.31435452E-07-0.65500088E-11-0.30511307E+05 0.35402420E+02 4 END REACTIONS ! 499 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : ! retro-ene reaction : ! Unimolecular decomposition of ethylesters: ! unimolecular initiations : C5H10O2S-1=>R100C4H7O2S+R4CH3 1.7E+0017 0.000 86910.5 ! UI 1 KB C5H10O2S-1=>R33C3H5O2S+R11C2H5 3.8E+0016 0.000 81705.1 ! UI 2 KB C5H10O2S-1=>R21CH3OCO+R19C3H7 7.9E+0016 0.000 92781.1 ! UI 3 KB C5H10O2S-1=>R7CH3O+R35C4H7OK 1.5E+0016 0.000 96856.3 ! UI 4 KB C5H10O2S-1=>R4CH3+R101C4H7O2EK 3.5E+0015 0.000 84438.9 ! UI 5 KB ! bimolecular initiations : C5H10O2S-1+O2=>R3OOH+R26C5H9O2S 2.1E+0013 0.000 53029.5 ! BI 6 CN C5H10O2S-1+O2=>R3OOH+R27C5H9O2S 2.1E+0013 0.000 51129.5 ! BI 7 CN C5H10O2S-1+O2=>R3OOH+R28C5H9O2S 1.4E+0013 0.000 46508.4 ! BI 8 CN C5H10O2S-1+O2=>R3OOH+R29C5H9O2S 1.4E+0013 0.000 50585.5 ! BI 9 CN ! additions : ! additions with oxygen: R19C3H7+O2=R30C3H7O2U 9.0E+0018 -2.500 0.0 ! ADO 10 CN R20C4H9+O2=R31C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 11 CN R26C5H9O2S+O2=R32C5H9O4US 9.0E+0018 -2.500 0.0 ! ADO 12 CN R27C5H9O2S+O2=R34C5H9O4US 1.0E+0018 -2.500 0.0 ! ADO 13 CN R28C5H9O2S+O2=R36C5H9O4US 1.0E+0019 -2.500 0.0 ! ADO 14 CN R29C5H9O2S+O2=R37C5H9O4US 1.7E+0019 -2.500 0.0 ! ADO 15 CN R33C3H5O2S+O2=R45C3H5O4US 1.0E+0018 -2.500 0.0 ! ADO 16 CN R38C3H7O2P+O2=R55C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 17 CN R39C3H7O2P+O2=R56C3H7O4UP 9.0E+0018 -2.500 0.0 ! ADO 18 CN R40C4H9O2P+O2=R57C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 19 CN R41C4H9O2P+O2=R58C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 20 CN R42C4H9O2P+O2=R59C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 21 CN R43C5H9O4PS+O2=R61C5H9O6UPS 1.8E+0019 -2.500 0.0 ! ADO 22 CN R44C5H9O4PS+O2=R63C5H9O6UPS 1.0E+0019 -2.500 0.0 ! ADO 23 CN R46C3H5O2S+O2=R65C3H5O4US 1.0E+0018 -2.500 0.0 ! ADO 24 CN R47C5H9O4PS+O2=R66C5H9O6UPS 1.0E+0019 -2.500 0.0 ! ADO 25 CN R48C5H9O4PS+O2=R68C5H9O6UPS 1.7E+0019 -2.500 0.0 ! ADO 26 CN R49C5H9O4PS+O2=R69C5H9O6UPS 9.5E+0018 -2.500 0.0 ! ADO 27 CN R50C5H9O4PS+O2=R70C5H9O6UPS 9.0E+0018 -2.500 0.0 ! ADO 28 CN R51C5H9O4PS+O2=R72C5H9O6UPS 1.0E+0018 -2.500 0.0 ! ADO 29 CN R52C5H9O4PS+O2=R75C5H9O6UPS 1.5E+0018 -2.500 0.0 ! ADO 30 CN R53C5H9O4PS+O2=R76C5H9O6UPS 2.5E+0018 -2.500 0.0 ! ADO 31 CN R54C5H9O4PS+O2=R77C5H9O6UPS 1.0E+0018 -2.500 0.0 ! ADO 32 CN R60C4H9O2P+O2=R80C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 33 CN R62C5H9O4PS+O2=R81C5H9O6UPS 1.0E+0018 -2.500 0.0 ! ADO 34 CN R64C3H5O4PS+O2=R84C3H5O6UPS 1.0E+0018 -2.500 0.0 ! ADO 35 CN R71C3H5O4PS+O2=R87C3H5O6UPS 2.0E+0018 -2.500 0.0 ! ADO 36 CN R73C5H9O4PS+O2=R88C5H9O6UPS 1.1E+0019 -2.500 0.0 ! ADO 37 CN R78C5H9O4PS+O2=R90C5H9O6UPS 1.8E+0019 -2.500 0.0 ! ADO 38 CN R82C5H9O4PS+O2=R92C5H9O6UPS 1.0E+0019 -2.500 0.0 ! ADO 39 CN R85C3H5O4PS+O2=R93C3H5O6UPS 1.0E+0018 -2.500 0.0 ! ADO 40 CN R86C5H9O4PS+O2=R95C5H9O6UPS 9.0E+0018 -2.500 0.0 ! ADO 41 CN R89C3H7O2P+O2=R96C3H7O4UP 1.0E+0019 -2.500 0.0 ! ADO 42 CN R91C3H7O2P+O2=R97C3H7O4UP 1.5E+0018 -2.500 0.0 ! ADO 43 CN R99C3H7+O2=R98C3H7O2U 1.6E+0019 -2.500 0.0 ! ADO 44 CN ! isomerisations : R26C5H9O2S=R27C5H9O2S 2.5E+0007 1.000 17900.0 ! IS 45 KB R27C5H9O2S=R28C5H9O2S 5.7E+0008 1.000 21300.0 ! IS 46 KB R27C5H9O2S=R29C5H9O2S 9.9E+0007 1.000 18000.0 ! IS 47 KB R30C3H7O2U=R38C3H7O2P 3.3E+0009 1.000 32500.0 ! IS 48 KB R30C3H7O2U=R39C3H7O2P 8.6E+0008 1.000 28500.0 ! IS 49 KB R31C4H9O2U=R40C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 50 KB R31C4H9O2U=R41C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 51 KB R31C4H9O2U=R42C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 52 KB R32C5H9O4US=R43C5H9O4PS 3.3E+0009 1.000 32500.0 ! IS 53 KB R32C5H9O4US=R44C5H9O4PS 5.7E+0008 1.000 22500.0 ! IS 54 KB R33C3H5O2S=R46C3H5O2S 8.6E+0008 1.000 17800.0 ! IS 55 KB R34C5H9O4US=R47C5H9O4PS 9.9E+0007 1.000 24700.0 ! IS 56 KB R34C5H9O4US=R48C5H9O4PS 1.7E+0007 1.000 23700.0 ! IS 57 KB R36C5H9O4US=R49C5H9O4PS 3.3E+0009 1.000 32500.0 ! IS 58 KB R36C5H9O4US=R50C5H9O4PS 8.6E+0008 1.000 28500.0 ! IS 59 KB R36C5H9O4US=R51C5H9O4PS 1.5E+0008 1.000 25700.0 ! IS 60 KB R37C5H9O4US=R52C5H9O4PS 5.0E+0009 1.000 35500.0 ! IS 61 KB R37C5H9O4US=R53C5H9O4PS 3.3E+0009 1.000 29500.0 ! IS 62 KB R37C5H9O4US=R54C5H9O4PS 2.5E+0007 1.000 24700.0 ! IS 63 KB R42C4H9O2P=R60C4H9O2P 5.7E+0008 1.000 15300.0 ! IS 64 KB R43C5H9O4PS=R62C5H9O4PS 1.5E+0008 1.000 12500.0 ! IS 65 KB R44C5H9O4PS=R62C5H9O4PS 8.6E+0008 1.000 17800.0 ! IS 66 KB R45C3H5O4US=R64C3H5O4PS 1.5E+0008 1.000 25700.0 ! IS 67 KB R47C5H9O4PS=R67C5H9O4PS 5.7E+0008 1.000 14300.0 ! IS 68 KB R48C5H9O4PS=R67C5H9O4PS 9.9E+0007 1.000 9000.0 ! IS 69 KB R49C5H9O4PS=R51C5H9O4PS 1.5E+0008 1.000 12500.0 ! IS 70 KB R50C5H9O4PS=R51C5H9O4PS 2.5E+0007 1.000 17900.0 ! IS 71 KB R51C5H9O4PS=R73C5H9O4PS 2.9E+0008 1.000 10300.0 ! IS 72 KB R52C5H9O4PS=R54C5H9O4PS 2.5E+0007 1.000 17900.0 ! IS 73 KB R53C5H9O4PS=R54C5H9O4PS 8.6E+0008 1.000 17800.0 ! IS 74 KB R54C5H9O4PS=R78C5H9O4PS 4.9E+0007 1.000 14000.0 ! IS 75 KB R62C5H9O4PS=R82C5H9O4PS 1.7E+0007 1.000 21400.0 ! IS 76 KB R64C3H5O4PS=R71C3H5O4PS 5.7E+0008 1.000 19300.0 ! IS 77 KB R65C3H5O4US=R85C3H5O4PS 1.5E+0008 1.000 27700.0 ! IS 78 KB R67C5H9O4PS=R86C5H9O4PS 2.5E+0007 1.000 26900.0 ! IS 79 KB R85C3H5O4PS=R94C3H5O4PS 5.7E+0008 1.000 14300.0 ! IS 80 KB R98C3H7O2U=R91C3H7O2P 1.0E+0010 1.000 33500.0 ! IS 81 KB ! Decomposition of OOQOOH into branching agents: R55C3H7O4UP=>R2OH+C3H6O3KP 5.0E+0009 1.000 35500.0 ! 82 KB DUPLICATE R55C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 30500.0 ! 83 KB DUPLICATE R56C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 84 KB DUPLICATE R56C3H7O4UP=>R2OH+C3H6O3KP 5.7E+0008 1.000 23500.0 ! 85 KB DUPLICATE R57C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 30500.0 ! 86 KB DUPLICATE R57C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 87 KB DUPLICATE R57C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 88 KB DUPLICATE R58C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 89 KB DUPLICATE R58C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 90 KB DUPLICATE R58C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 23500.0 ! 91 KB DUPLICATE R59C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 32500.0 ! 92 KB DUPLICATE R59C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 93 KB DUPLICATE R59C4H9O4UP=>R2OH+C4H8O3KP 9.9E+0007 1.000 20000.0 ! 94 KB DUPLICATE R61C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 30500.0 ! 95 KB DUPLICATE R61C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 29500.0 ! 96 KB DUPLICATE R61C5H9O6UPS=>R2OH+C5H8O5KPS 2.5E+0007 1.000 24700.0 ! 97 KB DUPLICATE R63C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 98 KB DUPLICATE R63C5H9O6UPS=>R2OH+C5H8O5KPS 5.7E+0008 1.000 23500.0 ! 99 KB DUPLICATE R63C5H9O6UPS=>R2OH+C5H8O5KPS 1.5E+0008 1.000 25700.0 ! 100 KB DUPLICATE R66C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 101 KB DUPLICATE R66C5H9O6UPS=>R2OH+C5H8O5KPS 8.6E+0008 1.000 28500.0 ! 102 KB DUPLICATE R66C5H9O6UPS=>R2OH+C5H8O5KPS 9.9E+0007 1.000 21700.0 ! 103 KB DUPLICATE R68C5H9O6UPS=>R2OH+C5H8O5KPS 5.0E+0009 1.000 35500.0 ! 104 KB DUPLICATE R68C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 29500.0 ! 105 KB DUPLICATE R68C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0007 1.000 20700.0 ! 106 KB DUPLICATE R69C5H9O6UPS=>R2OH+C5H8O5KPS 5.0E+0009 1.000 35500.0 ! 107 KB DUPLICATE R69C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0009 1.000 13500.0 ! 108 KB DUPLICATE R69C5H9O6UPS=>R2OH+C5H8O5KPS 2.5E+0007 1.000 24700.0 ! 109 KB DUPLICATE R70C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 110 KB DUPLICATE R70C5H9O6UPS=>R2OH+C5H8O5KPS 2.9E+0008 1.000 6500.0 ! 111 KB DUPLICATE R72C5H9O6UPS=>R2OH+C5H8O5KPS 4.9E+0007 1.000 19700.0 ! 112 KB DUPLICATE R72C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0007 1.000 23700.0 ! 113 KB DUPLICATE R75C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0009 1.000 27500.0 ! 114 KB DUPLICATE R75C5H9O6UPS=>R2OH+C5H8O5KPS 5.7E+0008 1.000 22500.0 ! 115 KB DUPLICATE R76C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0009 1.000 27500.0 ! 116 KB DUPLICATE R76C5H9O6UPS=>R2OH+C5H8O5KPS 8.6E+0008 1.000 28500.0 ! 117 KB DUPLICATE R76C5H9O6UPS=>R2OH+C5H8O5KPS 1.5E+0008 1.000 25700.0 ! 118 KB DUPLICATE R77C5H9O6UPS=>R2OH+C5H8O5KPS 9.9E+0007 1.000 24700.0 ! 119 KB DUPLICATE R77C5H9O6UPS=>R2OH+C5H8O5KPS 8.5E+0006 1.000 18700.0 ! 120 KB DUPLICATE R80C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 121 KB DUPLICATE R80C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 122 KB DUPLICATE R80C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 123 KB DUPLICATE R81C5H9O6UPS=>R2OH+C5H8O5KPS 9.9E+0007 1.000 24700.0 ! 124 KB DUPLICATE R81C5H9O6UPS=>R2OH+C5H8O5KPS 1.7E+0007 1.000 23700.0 ! 125 KB DUPLICATE R84C3H5O6UPS=>R2OH+C3H4O5KPS 9.9E+0007 1.000 22700.0 ! 126 KB R87C3H5O6UPS=>R2OH+C3H4O5KPS 1.5E+0008 1.000 25700.0 ! 127 KB R88C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 128 KB DUPLICATE R88C5H9O6UPS=>R2OH+C5H8O5KPS 8.6E+0008 1.000 28500.0 ! 129 KB DUPLICATE R88C5H9O6UPS=>R2OH+C5H8O5KPS 1.5E+0008 1.000 25700.0 ! 130 KB DUPLICATE R90C5H9O6UPS=>R2OH+C5H8O5KPS 5.0E+0009 1.000 35500.0 ! 131 KB DUPLICATE R90C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 29500.0 ! 132 KB DUPLICATE R90C5H9O6UPS=>R2OH+C5H8O5KPS 2.5E+0007 1.000 24700.0 ! 133 KB DUPLICATE R92C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 134 KB DUPLICATE R92C5H9O6UPS=>R2OH+C5H8O5KPS 5.7E+0008 1.000 22500.0 ! 135 KB DUPLICATE R93C3H5O6UPS=>R2OH+C3H4O5KPS 9.9E+0007 1.000 21700.0 ! 136 KB R95C5H9O6UPS=>R2OH+C5H8O5KPS 3.3E+0009 1.000 32500.0 ! 137 KB DUPLICATE R95C5H9O6UPS=>R2OH+C5H8O5KPS 5.7E+0008 1.000 22500.0 ! 138 KB DUPLICATE R96C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 139 KB DUPLICATE R96C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 140 KB DUPLICATE R97C3H7O4UP=>R2OH+C3H6O3KP 1.7E+0009 1.000 27500.0 ! 141 KB DUPLICATE R97C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 142 KB DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 143 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 144 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 145 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 146 CN R26C5H9O2S=>R33C3H5O2S+C2H4Z 2.1E+0013 0.000 27800.0 ! DE 147 R26C5H9O2S=>R1H+C5H8O2ZS 3.0E+0013 0.000 38000.0 ! DE 148 CN R27C5H9O2S=>R35C4H7OK+HCHO 2.1E+0013 0.000 31900.0 ! DE 149 R28C5H9O2S=>R1H+C5H8O2ZS 3.0E+0013 0.000 38000.0 ! DE 150 CN R28C5H9O2S=>R7CH3O+C4H6OKZ 2.1E+0013 0.000 49000.0 ! DE 151 R28C5H9O2S=>R4CH3+C4H6O2ZS 2.0E+0013 0.000 31300.0 ! DE 152 R29C5H9O2S=>R21CH3OCO+C3H6Y 2.1E+0013 0.000 31200.0 ! DE 153 R29C5H9O2S=>R1H+C5H8O2ZS 3.0E+0013 0.000 34900.0 ! DE 154 DUPLICATE R29C5H9O2S=>R1H+C5H8O2ZS 3.0E+0013 0.000 39000.0 ! DE 155 CN DUPLICATE R33C3H5O2S=>R7CH3O+CH2COZ 2.1E+0013 0.000 49000.0 ! DE 156 R38C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 157 CR R38C3H7O2P=>R1H+C3H6O2PZ 3.0E+0013 0.000 38000.0 ! DE 158 CN DUPLICATE R38C3H7O2P=>R1H+C3H6O2PZ 3.0E+0013 0.000 39000.0 ! DE 159 CN DUPLICATE R39C3H7O2P=>R1H+C3H6O2PZ 3.0E+0013 0.000 38000.0 ! DE 160 CN R40C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 161 CR R40C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 162 CN R40C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 38000.0 ! DE 163 CN DUPLICATE R40C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 38000.0 ! DE 164 CN DUPLICATE R41C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 38000.0 ! DE 165 CN DUPLICATE R41C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 39000.0 ! DE 166 CN DUPLICATE R42C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 167 CW R42C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 38000.0 ! DE 168 CN R43C5H9O4PS=>R3OOH+C5H8O2ZS 2.1E+0013 0.000 49000.0 ! DE 169 R43C5H9O4PS=>R21CH3OCO+C3H6O2PZ 2.1E+0013 0.000 31200.0 ! DE 170 R43C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 34900.0 ! DE 171 DUPLICATE R43C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 172 CN DUPLICATE R44C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 173 CN R44C5H9O4PS=>R7CH3O+C4H6O3KPZ 2.1E+0013 0.000 49000.0 ! DE 174 R46C3H5O2S=>R14CH3CO+HCHO 2.1E+0013 0.000 31900.0 ! DE 175 R47C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 176 CN R47C5H9O4PS=>R4CH3+C4H6O4PZS 2.0E+0013 0.000 31000.0 ! DE 177 CN R48C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 178 CN DUPLICATE R48C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 39000.0 ! DE 179 CN DUPLICATE R49C5H9O4PS=>R3OOH+C5H8O2ZS 2.1E+0013 0.000 49000.0 ! DE 180 R49C5H9O4PS=>R21CH3OCO+C3H6O2PZ 2.1E+0013 0.000 31200.0 ! DE 181 R49C5H9O4PS=>R1H+C5H8O4PZS 1.5E+0013 0.000 34900.0 ! DE 182 DUPLICATE R49C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 39000.0 ! DE 183 CN DUPLICATE R50C5H9O4PS=>R71C3H5O4PS+C2H4Z 2.1E+0013 0.000 27800.0 ! DE 184 R50C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 185 CN R51C5H9O4PS=>R74C4H7O3KP+HCHO 2.1E+0013 0.000 31900.0 ! DE 186 R52C5H9O4PS=>R3OOH+C5H8O2ZS 2.1E+0013 0.000 49000.0 ! DE 187 R52C5H9O4PS=>R1H+C5H8O4PZS 1.5E+0013 0.000 37500.0 ! DE 188 CN R53C5H9O4PS=>R3OOH+C5H8O2ZS 2.1E+0013 0.000 49000.0 ! DE 189 R53C5H9O4PS=>R1H+C5H8O4PZS 1.5E+0013 0.000 37500.0 ! DE 190 CN R53C5H9O4PS=>R7CH3O+C4H6O3KPZ 2.1E+0013 0.000 49000.0 ! DE 191 R53C5H9O4PS=>R4CH3+C4H6O4PZS 2.0E+0013 0.000 31300.0 ! DE 192 R54C5H9O4PS=>R79C4H7O3KP+HCHO 2.1E+0013 0.000 31900.0 ! DE 193 R60C4H9O2P=>R1H+C4H8O2PZ 3.0E+0013 0.000 38000.0 ! DE 194 CN R60C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 195 CW R62C5H9O4PS=>R83C4H7O3KP+HCHO 2.1E+0013 0.000 31900.0 ! DE 196 R67C5H9O4PS=>R2OH+C5H8O3AS 2.1E+0013 0.000 49000.0 ! DE 197 R71C3H5O4PS=>R2OH+C3H4O3AS 2.1E+0013 0.000 49000.0 ! DE 198 R73C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 199 CN R73C5H9O4PS=>R7CH3O+C4H6O3KPZ 2.1E+0013 0.000 49000.0 ! DE 200 R73C5H9O4PS=>R4CH3+C4H6O4PZS 2.0E+0013 0.000 31300.0 ! DE 201 R73C5H9O4PS=>R2OH+C5H8O3KS 2.1E+0013 0.000 49000.0 ! DE 202 R78C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 34900.0 ! DE 203 DUPLICATE R78C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 39000.0 ! DE 204 CN DUPLICATE R78C5H9O4PS=>R2OH+C5H8O3KS 2.1E+0013 0.000 49000.0 ! DE 205 R78C5H9O4PS=>R21CH3OCO+C3H6O2PY 2.1E+0013 0.000 31200.0 ! DE 206 R82C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 207 CN R82C5H9O4PS=>R2OH+C5H8O3AS 2.1E+0013 0.000 49000.0 ! DE 208 R86C5H9O4PS=>R85C3H5O4PS+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 209 CW R86C5H9O4PS=>R1H+C5H8O4PZS 3.0E+0013 0.000 38000.0 ! DE 210 CN R89C3H7O2P=>R2OH+C2H5CHO 1.0E+0009 0.000 7500.0 ! DE 211 CW R89C3H7O2P=>R1H+C3H6O2PZ 3.0E+0013 0.000 38000.0 ! DE 212 CN R91C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 213 CR R91C3H7O2P=>R1H+C3H6O2PY 1.5E+0013 0.000 37500.0 ! DE 214 CN R94C3H5O4PS=>R2OH+C3H4O3AS 2.1E+0013 0.000 49000.0 ! DE 215 R99C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 216 CN R100C4H7O2S=>R21CH3OCO+C2H4Z 2.1E+0013 0.000 31200.0 ! DE 217 R100C4H7O2S=>R1H+C4H6O2ZS 3.0E+0013 0.000 38000.0 ! DE 218 CN R101C4H7O2EK=>R19C3H7+CO2 2.0E+0013 0.000 5100.0 ! DE 219 R39C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 220 CW R41C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 221 CW R44C5H9O4PS=>R2OH+HCHO+C4H6O2ZS 2.0E+0013 0.000 30200.0 ! DE 222 R52C5H9O4PS=>R2OH+R13CH2CHO+R33C3H5O2S 2.1E+0013 0.000 27800.0 ! DE 223 R60C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 224 CW R82C5H9O4PS=>R2OH+R13CH2CHO+R33C3H5O2S 2.1E+0013 0.000 27800.0 ! DE 225 R89C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 226 CN R91C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 227 CN ! decomposition of R(.)CO free radicals R35C4H7OK=>R19C3H7+B2CO 2.8E+0013 0.000 17150.0 ! DE 228 CN R74C4H7O3KP=>R89C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 229 CN R79C4H7O3KP=>R91C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 230 CN R83C4H7O3KP=>R39C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 231 CN ! decomposition to o-rings : R38C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 232 CR R39C3H7O2P=>R2OH+C3H6OE#4 9.2E+0010 0.000 16600.0 ! OR 233 CR R40C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 234 CR R41C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 235 CR R42C4H9O2P=>R2OH+C4H8OE#5 3.6E+0009 0.000 7000.0 ! OR 236 CR R43C5H9O4PS=>R2OH+C5H8O3E#3S 6.1E+0011 0.000 17950.0 ! OR 237 CR R44C5H9O4PS=>R2OH+C5H8O3E#4S 9.2E+0010 0.000 16600.0 ! OR 238 CR R47C5H9O4PS=>R2OH+C5H8O3ES#5 9.2E+0010 0.000 16600.0 ! OR 239 CR R48C5H9O4PS=>R2OH+C5H8O3ES#6 3.6E+0009 0.000 7000.0 ! OR 240 CR R49C5H9O4PS=>R2OH+C5H8O3E#3S 6.1E+0011 0.000 17950.0 ! OR 241 CR R50C5H9O4PS=>R2OH+C5H8O3E#4S 9.2E+0010 0.000 16600.0 ! OR 242 CR R51C5H9O4PS=>R2OH+C5H8O3ES#5 9.2E+0010 0.000 16600.0 ! OR 243 CR R52C5H9O4PS=>R2OH+C5H8O3E#3S 6.1E+0011 0.000 17950.0 ! OR 244 CR R53C5H9O4PS=>R2OH+C5H8O3E#3S 6.1E+0011 0.000 17950.0 ! OR 245 CR R54C5H9O4PS=>R2OH+C5H8O3ES#6 3.6E+0009 0.000 7000.0 ! OR 246 CR R64C3H5O4PS=>R2OH+C3H4O3ES#5 9.2E+0010 0.000 16600.0 ! OR 247 CR R85C3H5O4PS=>R2OH+C3H4O3ES#5 9.2E+0010 0.000 16600.0 ! OR 248 CR R91C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 249 CR ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 250 CW R20C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 251 CW R26C5H9O2S+O2=>C5H8O2ZS+R3OOH 1.9E+0012 0.000 5000.0 ! OX 252 CN R28C5H9O2S+O2=>C5H8O2ZS+R3OOH 1.9E+0012 0.000 5000.0 ! OX 253 CN R29C5H9O2S+O2=>C5H8O2ZS+R3OOH 1.9E+0012 0.000 5000.0 ! OX 254 CN DUPLICATE R29C5H9O2S+O2=>C5H8O2ZS+R3OOH 8.1E+0011 0.000 5000.0 ! OX 255 CN DUPLICATE R99C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 256 CW R100C4H7O2S+O2=>C4H6O2ZS+R3OOH 1.3E+0012 0.000 5000.0 ! OX 257 CW ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C5H10O2S-1=>R2OH+R26C5H9O2S 5.1E+0013 0.000 7850.0 ! ME 258 CW B1O+C5H10O2S-1=>R2OH+R27C5H9O2S 5.1E+0008 1.500 4150.0 ! ME 259 CW B1O+C5H10O2S-1=>R2OH+R28C5H9O2S 3.4E+0008 1.500 620.0 ! ME 260 CW B1O+C5H10O2S-1=>R2OH+R29C5H9O2S 2.6E+0013 0.000 5200.0 ! ME 261 CW C5H10O2S-1+R1H=>H2+R26C5H9O2S 2.9E+0007 2.000 7700.0 ! ME 262 CW C5H10O2S-1+R1H=>H2+R27C5H9O2S 7.2E+0008 1.500 6040.0 ! ME 263 C5H10O2S-1+R1H=>H2+R28C5H9O2S 4.8E+0008 1.500 2980.0 ! ME 264 C5H10O2S-1+R1H=>H2+R29C5H9O2S 9.0E+0006 2.000 5000.0 ! ME 265 CW C5H10O2S-1+R2OH=>H2O+R26C5H9O2S 2.7E+0006 2.000 450.0 ! ME 266 CW C5H10O2S-1+R2OH=>H2O+R27C5H9O2S 3.6E+0006 2.000 -100.0 ! ME 267 C5H10O2S-1+R2OH=>H2O+R28C5H9O2S 2.4E+0006 2.000 -2450.0 ! ME 268 C5H10O2S-1+R2OH=>H2O+R29C5H9O2S 2.6E+0006 2.000 -765.0 ! ME 269 CW C5H10O2S-1+R3OOH=>H2O2+R26C5H9O2S 6.0E+0011 0.000 17000.0 ! ME 270 CN C5H10O2S-1+R3OOH=>H2O2+R27C5H9O2S 4.2E+0004 2.690 17820.0 ! ME 271 C5H10O2S-1+R3OOH=>H2O2+R28C5H9O2S 2.8E+0004 2.690 15000.0 ! ME 272 C5H10O2S-1+R3OOH=>H2O2+R29C5H9O2S 4.0E+0011 0.000 15500.0 ! ME 273 CN C5H10O2S-1+R4CH3=>CH4+R26C5H9O2S 3.0E-0001 4.000 8200.0 ! ME 274 CN C5H10O2S-1+R4CH3=>CH4+R27C5H9O2S 2.4E+0006 1.870 9570.0 ! ME 275 C5H10O2S-1+R4CH3=>CH4+R28C5H9O2S 1.6E+0006 1.870 6510.0 ! ME 276 C5H10O2S-1+R4CH3=>CH4+R29C5H9O2S 2.0E+0011 0.000 9600.0 ! ME 277 CN C5H10O2S-1+R5CHO=>HCHO+R26C5H9O2S 1.0E+0005 2.500 18500.0 ! ME 278 CN C5H10O2S-1+R5CHO=>HCHO+R27C5H9O2S 1.6E+0007 1.900 17000.0 ! ME 279 C5H10O2S-1+R5CHO=>HCHO+R28C5H9O2S 6.8E+0004 2.500 13500.0 ! ME 280 C5H10O2S-1+R5CHO=>HCHO+R29C5H9O2S 1.0E+0007 1.900 17000.0 ! ME 281 CN C5H10O2S-1+R6CH2OH=>CH3OH+R26C5H9O2S 9.9E+0001 2.950 14000.0 ! ME 282 CN C5H10O2S-1+R6CH2OH=>CH3OH+R27C5H9O2S 9.0E+0001 2.950 12000.0 ! ME 283 C5H10O2S-1+R6CH2OH=>CH3OH+R28C5H9O2S 2.4E+0002 2.760 10800.0 ! ME 284 C5H10O2S-1+R6CH2OH=>CH3OH+R29C5H9O2S 6.0E+0001 2.950 12000.0 ! ME 285 CN C5H10O2S-1+R7CH3O=>CH3OH+R26C5H9O2S 1.6E+0011 0.000 7300.0 ! ME 286 CN C5H10O2S-1+R7CH3O=>CH3OH+R27C5H9O2S 2.2E+0011 0.000 4500.0 ! ME 287 C5H10O2S-1+R7CH3O=>CH3OH+R28C5H9O2S 4.6E+0010 0.000 2900.0 ! ME 288 C5H10O2S-1+R7CH3O=>CH3OH+R29C5H9O2S 1.5E+0011 0.000 4500.0 ! ME 289 CN C5H10O2S-1+R8CH3OO=>CH3OOH+R26C5H9O2S 6.0E+0012 0.000 20000.0 ! ME 290 CN C5H10O2S-1+R8CH3OO=>CH3OOH+R27C5H9O2S 4.5E+0012 0.000 17500.0 ! ME 291 C5H10O2S-1+R8CH3OO=>CH3OOH+R28C5H9O2S 3.0E+0012 0.000 15000.0 ! ME 292 C5H10O2S-1+R8CH3OO=>CH3OOH+R29C5H9O2S 3.0E+0012 0.000 17500.0 ! ME 293 CN C5H10O2S-1+R11C2H5=>C2H6+R26C5H9O2S 3.0E+0011 0.000 13500.0 ! ME 294 CR C5H10O2S-1+R11C2H5=>C2H6+R27C5H9O2S 3.0E+0011 0.000 11000.0 ! ME 295 C5H10O2S-1+R11C2H5=>C2H6+R28C5H9O2S 2.0E+0011 0.000 9200.0 ! ME 296 C5H10O2S-1+R11C2H5=>C2H6+R29C5H9O2S 2.0E+0011 0.000 11000.0 ! ME 297 CN C5H10O2S-1+R32C5H9O4US=>C5H10O4PS+R26C5H9O2S 6.0E+0012 0.000 20000.0 ! ME 298 CN C5H10O2S-1+R32C5H9O4US=>C5H10O4PS+R27C5H9O2S 4.5E+0012 0.000 17500.0 ! ME 299 C5H10O2S-1+R32C5H9O4US=>C5H10O4PS+R28C5H9O2S 3.0E+0012 0.000 15000.0 ! ME 300 C5H10O2S-1+R32C5H9O4US=>C5H10O4PS+R29C5H9O2S 3.0E+0012 0.000 17500.0 ! ME 301 CN C5H10O2S-1+R34C5H9O4US=>C5H10O4PS+R26C5H9O2S 6.0E+0012 0.000 20000.0 ! ME 302 CN C5H10O2S-1+R34C5H9O4US=>C5H10O4PS+R27C5H9O2S 4.5E+0012 0.000 17500.0 ! ME 303 C5H10O2S-1+R34C5H9O4US=>C5H10O4PS+R28C5H9O2S 3.0E+0012 0.000 15000.0 ! ME 304 C5H10O2S-1+R34C5H9O4US=>C5H10O4PS+R29C5H9O2S 3.0E+0012 0.000 17500.0 ! ME 305 CN C5H10O2S-1+R36C5H9O4US=>C5H10O4PS+R26C5H9O2S 6.0E+0012 0.000 20000.0 ! ME 306 CN C5H10O2S-1+R36C5H9O4US=>C5H10O4PS+R27C5H9O2S 4.5E+0012 0.000 17500.0 ! ME 307 C5H10O2S-1+R36C5H9O4US=>C5H10O4PS+R28C5H9O2S 3.0E+0012 0.000 15000.0 ! ME 308 C5H10O2S-1+R36C5H9O4US=>C5H10O4PS+R29C5H9O2S 3.0E+0012 0.000 17500.0 ! ME 309 CN C5H10O2S-1+R37C5H9O4US=>C5H10O4PS+R26C5H9O2S 6.0E+0012 0.000 20000.0 ! ME 310 CN C5H10O2S-1+R37C5H9O4US=>C5H10O4PS+R27C5H9O2S 4.5E+0012 0.000 17500.0 ! ME 311 C5H10O2S-1+R37C5H9O4US=>C5H10O4PS+R28C5H9O2S 3.0E+0012 0.000 15000.0 ! ME 312 C5H10O2S-1+R37C5H9O4US=>C5H10O4PS+R29C5H9O2S 3.0E+0012 0.000 17500.0 ! ME 313 CN C5H10O2S-1+R99C3H7=>C3H8+R26C5H9O2S 4.2E-0003 4.200 8700.0 ! ME 314 CN C5H10O2S-1+R99C3H7=>C3H8+R27C5H9O2S 4.2E-0003 4.200 8000.0 ! ME 315 C5H10O2S-1+R99C3H7=>C3H8+R28C5H9O2S 2.8E-0003 4.200 6000.0 ! ME 316 C5H10O2S-1+R99C3H7=>C3H8+R29C5H9O2S 2.8E-0003 4.200 8000.0 ! ME 317 CN ! combinations : R1H+R99C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 318 KB R2OH+R99C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 319 KB R3OOH+R99C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 320 KB R4CH3+R99C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 321 KB R5CHO+R99C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 322 KB R6CH2OH+R99C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 323 KB R11C2H5+R99C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 324 KB R99C3H7+R99C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 325 KB ! dismutations : R30C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 326 CN R31C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 327 CN R32C5H9O4US+R3OOH=>C5H10O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 328 CN R34C5H9O4US+R3OOH=>C5H10O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 329 CN R36C5H9O4US+R3OOH=>C5H10O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 330 CN R37C5H9O4US+R3OOH=>C5H10O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 331 CN R45C3H5O4US+R3OOH=>C3H6O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 332 CN R65C3H5O4US+R3OOH=>C3H6O4PS+O2 2.0E+0011 0.000 -1300.0 ! DI 333 CN R98C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 334 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C3H6O2PZ=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 335 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 336 C3H6O2PY=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 337 C3H8O2P=>R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DHP 338 C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 339 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 340 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 1.5E+0016 0.000 43000.0 ! DKP 341 C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 342 C4H6O3KPZ=>R2OH+R5CHO+B2CO+C2H4Z 1.5E+0016 0.000 43000.0 ! KPZ 343 ! Aldohydroperoxide decomposition ! Peroxy-ester decomposition C5H8O5KPS=>CO2+B2CO+R2OH+HCHO+R11C2H5 1.5E+0016 0.000 43000.0 ! KPS 344 C3H4O5KPS=>CO2+B2CO+R2OH+HCHO+R1H 1.5E+0016 0.000 43000.0 ! KPS 345 C5H10O4PS=>R2OH+CH3CHO+R33C3H5O2S 1.5E+0016 0.000 43000.0 ! DPS 346 C3H6O4PS=>R2OH+HCHO+R21CH3OCO 1.5E+0016 0.000 43000.0 ! DPS 347 C5H8O4PZS=>R2OH+C2H3CHOZ+R21CH3OCO 1.5E+0016 0.000 43000.0 ! PZS 348 C4H6O4PZS=>R2OH+HCHO+CO2+R10C2H3V 1.5E+0016 0.000 43000.0 ! PZS 349 ! Hydroperoxy ring decomposition ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 350 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 351 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 352 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 353 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 354 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 355 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 356 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 357 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 358 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 359 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 360 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 361 DUPLICATE C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 362 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 363 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 364 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 365 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 366 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 367 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 368 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 369 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 370 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 371 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 372 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 373 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 374 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 375 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 376 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 377 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 378 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 379 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 380 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 381 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 382 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 383 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 384 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 385 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 386 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 387 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 388 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 389 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 390 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 391 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 392 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 393 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 394 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 395 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 396 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 397 DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 398 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 399 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 400 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 401 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 402 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 403 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 404 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 405 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 406 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 407 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 408 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 409 DUPLICATE C3H6OE#4+R1H=>H2+R4CH3+CH2COZ 2.7E+0007 2.000 5000.0 ! DE# 410 C3H6OE#4+R2OH=>H2O+R4CH3+CH2COZ 7.8E+0006 2.000 -765.0 ! DE# 411 C3H6OE#4+R3OOH=>H2O2+R4CH3+CH2COZ 1.2E+0012 0.000 15500.0 ! DE# 412 C3H6OE#4+R4CH3=>CH4+R4CH3+CH2COZ 6.0E+0011 0.000 9600.0 ! DE# 413 C3H6OE#4+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 9.0E+0012 0.000 17500.0 ! DE# 414 C3H6OE#4+R11C2H5=>C2H6+R4CH3+CH2COZ 6.0E+0011 0.000 11000.0 ! DE# 415 C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 416 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 417 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 418 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 419 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 420 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 421 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 422 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 423 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 424 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 425 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 426 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 427 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 428 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 429 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 430 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 431 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 432 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 433 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 434 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 435 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 436 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 437 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 438 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 439 DUPLICATE C4H8OE#5+R1H=>H2+R11C2H5+CH2COZ 3.6E+0007 2.000 5000.0 ! DE# 440 C4H8OE#5+R2OH=>H2O+R11C2H5+CH2COZ 1.0E+0007 2.000 -765.0 ! DE# 441 C4H8OE#5+R3OOH=>H2O2+R11C2H5+CH2COZ 1.6E+0012 0.000 15500.0 ! DE# 442 C4H8OE#5+R4CH3=>CH4+R11C2H5+CH2COZ 8.0E+0011 0.000 9600.0 ! DE# 443 C4H8OE#5+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 1.2E+0013 0.000 17500.0 ! DE# 444 C4H8OE#5+R11C2H5=>C2H6+R11C2H5+CH2COZ 8.0E+0011 0.000 11000.0 ! DE# 445 C5H8O3E#3S+R1H=>H2+R33C3H5O2S+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 446 DUPLICATE C5H8O3E#3S+R1H=>H2+R33C3H5O2S+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 447 DUPLICATE C5H8O3E#3S+R2OH=>H2O+R33C3H5O2S+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 448 DUPLICATE C5H8O3E#3S+R2OH=>H2O+R33C3H5O2S+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 449 DUPLICATE C5H8O3E#3S+R3OOH=>H2O2+R33C3H5O2S+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 450 DUPLICATE C5H8O3E#3S+R3OOH=>H2O2+R33C3H5O2S+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 451 DUPLICATE C5H8O3E#3S+R4CH3=>CH4+R33C3H5O2S+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 452 DUPLICATE C5H8O3E#3S+R4CH3=>CH4+R33C3H5O2S+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 453 DUPLICATE C5H8O3E#3S+R8CH3OO=>CH3OOH+R33C3H5O2S+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 454 DUPLICATE C5H8O3E#3S+R8CH3OO=>CH3OOH+R33C3H5O2S+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 455 DUPLICATE C5H8O3E#3S+R11C2H5=>C2H6+R33C3H5O2S+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 456 DUPLICATE C5H8O3E#3S+R11C2H5=>C2H6+R33C3H5O2S+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 457 DUPLICATE C3H4O3ES#5+R1H=>H2+CO2+B2CO+R4CH3 2.9E+0007 2.000 7700.0 ! DE# 458 DUPLICATE C3H4O3ES#5+R1H=>H2+CO2+B2CO+R4CH3 4.5E+0006 2.000 5000.0 ! DE# 459 DUPLICATE C3H4O3ES#5+R2OH=>H2O+CO2+B2CO+R4CH3 2.7E+0006 2.000 450.0 ! DE# 460 DUPLICATE C3H4O3ES#5+R2OH=>H2O+CO2+B2CO+R4CH3 1.3E+0006 2.000 -765.0 ! DE# 461 DUPLICATE C3H4O3ES#5+R3OOH=>H2O2+CO2+B2CO+R4CH3 6.0E+0011 0.000 17000.0 ! DE# 462 DUPLICATE C3H4O3ES#5+R3OOH=>H2O2+CO2+B2CO+R4CH3 2.0E+0011 0.000 15500.0 ! DE# 463 DUPLICATE C3H4O3ES#5+R4CH3=>CH4+CO2+B2CO+R4CH3 3.0E-0001 4.000 8200.0 ! DE# 464 DUPLICATE C3H4O3ES#5+R4CH3=>CH4+CO2+B2CO+R4CH3 1.0E+0011 0.000 9600.0 ! DE# 465 DUPLICATE C3H4O3ES#5+R8CH3OO=>CH3OOH+CO2+B2CO+R4CH3 6.0E+0012 0.000 20000.0 ! DE# 466 DUPLICATE C3H4O3ES#5+R8CH3OO=>CH3OOH+CO2+B2CO+R4CH3 1.5E+0012 0.000 17500.0 ! DE# 467 DUPLICATE C3H4O3ES#5+R11C2H5=>C2H6+CO2+B2CO+R4CH3 3.0E+0011 0.000 13500.0 ! DE# 468 DUPLICATE C3H4O3ES#5+R11C2H5=>C2H6+CO2+B2CO+R4CH3 1.0E+0011 0.000 11000.0 ! DE# 469 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 470 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 471 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 472 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 473 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 474 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 475 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 476 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 477 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 478 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 479 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 480 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 481 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 482 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 483 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 484 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 485 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 486 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 487 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 488 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 489 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 490 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 491 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 492 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 493 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C5H8O3E#4S+R1H=>H2+RC5H7O3E#4S 2.9E+0007 2.000 7700.0 ! ME# 494 DUPLICATE C5H8O3E#4S+R1H=>H2+RC5H7O3E#4S 3.2E+0007 2.000 5000.0 ! ME# 495 DUPLICATE C5H8O3E#4S+R2OH=>H2O+RC5H7O3E#4S 2.7E+0006 2.000 450.0 ! ME# 496 DUPLICATE C5H8O3E#4S+R2OH=>H2O+RC5H7O3E#4S 9.1E+0006 2.000 -765.0 ! ME# 497 DUPLICATE C5H8O3E#4S+R3OOH=>H2O2+RC5H7O3E#4S 6.0E+0011 0.000 17000.0 ! ME# 498 DUPLICATE C5H8O3E#4S+R3OOH=>H2O2+RC5H7O3E#4S 1.4E+0012 0.000 15500.0 ! ME# 499 DUPLICATE C5H8O3E#4S+R4CH3=>CH4+RC5H7O3E#4S 3.0E-0001 4.000 8200.0 ! ME# 500 DUPLICATE C5H8O3E#4S+R4CH3=>CH4+RC5H7O3E#4S 7.0E+0011 0.000 9600.0 ! ME# 501 DUPLICATE C5H8O3E#4S+R8CH3OO=>CH3OOH+RC5H7O3E#4S 6.0E+0012 0.000 20000.0 ! ME# 502 DUPLICATE C5H8O3E#4S+R8CH3OO=>CH3OOH+RC5H7O3E#4S 1.0E+0013 0.000 17500.0 ! ME# 503 DUPLICATE C5H8O3E#4S+R11C2H5=>C2H6+RC5H7O3E#4S 3.0E+0011 0.000 13500.0 ! ME# 504 DUPLICATE C5H8O3E#4S+R11C2H5=>C2H6+RC5H7O3E#4S 7.0E+0011 0.000 11000.0 ! ME# 505 DUPLICATE C5H8O3ES#5+R1H=>H2+RC5H7O3ES#5 2.9E+0007 2.000 7700.0 ! ME# 506 DUPLICATE C5H8O3ES#5+R1H=>H2+RC5H7O3ES#5 3.2E+0007 2.000 5000.0 ! ME# 507 DUPLICATE C5H8O3ES#5+R2OH=>H2O+RC5H7O3ES#5 2.7E+0006 2.000 450.0 ! ME# 508 DUPLICATE C5H8O3ES#5+R2OH=>H2O+RC5H7O3ES#5 9.1E+0006 2.000 -765.0 ! ME# 509 DUPLICATE C5H8O3ES#5+R3OOH=>H2O2+RC5H7O3ES#5 6.0E+0011 0.000 17000.0 ! ME# 510 DUPLICATE C5H8O3ES#5+R3OOH=>H2O2+RC5H7O3ES#5 1.4E+0012 0.000 15500.0 ! ME# 511 DUPLICATE C5H8O3ES#5+R4CH3=>CH4+RC5H7O3ES#5 3.0E-0001 4.000 8200.0 ! ME# 512 DUPLICATE C5H8O3ES#5+R4CH3=>CH4+RC5H7O3ES#5 7.0E+0011 0.000 9600.0 ! ME# 513 DUPLICATE C5H8O3ES#5+R8CH3OO=>CH3OOH+RC5H7O3ES#5 6.0E+0012 0.000 20000.0 ! ME# 514 DUPLICATE C5H8O3ES#5+R8CH3OO=>CH3OOH+RC5H7O3ES#5 1.0E+0013 0.000 17500.0 ! ME# 515 DUPLICATE C5H8O3ES#5+R11C2H5=>C2H6+RC5H7O3ES#5 3.0E+0011 0.000 13500.0 ! ME# 516 DUPLICATE C5H8O3ES#5+R11C2H5=>C2H6+RC5H7O3ES#5 7.0E+0011 0.000 11000.0 ! ME# 517 DUPLICATE C5H8O3ES#6+R1H=>H2+RC5H7O3ES#6 4.5E+0007 2.000 5000.0 ! ME# 518 C5H8O3ES#6+R2OH=>H2O+RC5H7O3ES#6 1.3E+0007 2.000 -765.0 ! ME# 519 C5H8O3ES#6+R3OOH=>H2O2+RC5H7O3ES#6 2.0E+0012 0.000 15500.0 ! ME# 520 C5H8O3ES#6+R4CH3=>CH4+RC5H7O3ES#6 1.0E+0012 0.000 9600.0 ! ME# 521 C5H8O3ES#6+R8CH3OO=>CH3OOH+RC5H7O3ES#6 1.5E+0013 0.000 17500.0 ! ME# 522 C5H8O3ES#6+R11C2H5=>C2H6+RC5H7O3ES#6 1.0E+0012 0.000 11000.0 ! ME# 523 ! decompositions of cyclo-ether radicals RC5H7O3ES#5=>CO2+R5CHO+C3H6Y 5.0E+0013 0.000 24800.0 ! ES# 524 RC5H7O3ES#6=>CO2+R5CHO+C3H6Y 5.0E+0013 0.000 24800.0 ! ES# 525 RC5H7O3E#4S=>R5CHO+C4H6O2ZS 5.0E+0013 0.000 24800.0 ! E#S 526 ! Addition of oxygen on cyclo-ether radicals RC5H7O3E#4S+O2=>RC5H7O5E#4US 3.0E+0019 -2.500 0.0 ! E#S 527 RC5H7O5E#4PS+O2=>RC5H7O7E#4UPS 3.0E+0019 -2.500 0.0 ! E#S 528 ! O2 elimination RC5H7O5E#4US=>RC5H7O3E#4S+O2 5.0E+0022 -2.500 40000.0 ! E#S 529 RC5H7O7E#4UPS=>RC5H7O5E#4PS+O2 5.0E+0022 -2.500 40000.0 ! E#S 530 ! Isomerization RC5H7O5E#4US=>RC5H7O5E#4PS 8.0E+0013 0.000 25500.0 ! E#S 531 RC5H7O7E#4UPS=>RC5H7O7E#4P2S 8.0E+0013 0.000 25500.0 ! E#S 532 RC5H7O5E#4PS=>RC5H7O5E#4US 4.8E+0012 0.000 19000.0 ! E#S 533 RC5H7O7E#4P2S=>RC5H7O7E#4UPS 4.8E+0012 0.000 19000.0 ! E#S 534 ! Cylo-ether keto-hydroperoxide ester formation RC5H7O7E#4UPS=>R2OH+C5H6O6E#4KPS 1.0E+0009 0.000 7500.0 ! E#S 535 ! Decomposition of cylo-ether keto-hydroperoxide ester C5H6O6E#4KPS=>R2OH+CH2COZ+R4CH3+2CO2 1.5E+0016 0.000 43000.0 ! E#S 536 ! 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 537 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 538 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 539 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 540 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 541 C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 542 DUPLICATE C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 543 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 544 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 545 DUPLICATE C4H8Z+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 546 C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 547 C5H10Z+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 548 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 549 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 550 C5H10Z+R1H=>2C2H4Z+R4CH3 9.6E+0010 0.000 8000.0 ! ADZ 551 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 552 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 553 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 554 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 555 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 556 C3H6Z+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 557 C3H6Z+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 558 C4H8Z+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 559 C4H8Z+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 560 C5H10Z+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 561 C5H10Z+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 562 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 563 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 564 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 565 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 565 C3H6Z+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 565 C4H8Z+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 565 C5H10Z+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 565 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 565 ! retroene reactions C5H10Z=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 565 C6H12Z=>C3H6Y+C3H6Z 8.0E+0012 0.000 56500.0 ! RTZ 566 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 567 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 568 C3H6Z+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 569 C4H8Z+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 570 C5H10Z+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 571 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 572 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 573 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 574 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 575 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 576 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 577 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 578 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 579 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 580 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 581 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 582 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 583 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 584 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 585 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 586 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 587 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 588 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 589 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 590 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 591 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 592 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 593 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 594 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 595 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 596 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 597 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 598 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 599 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 600 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 601 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 602 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 603 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 604 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 605 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 606 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 607 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 608 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 609 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 610 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 611 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 612 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 613 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 614 DUPLICATE ! Metathesis with YH C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 615 C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 616 C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 617 C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 618 C3H6Y+R8CH3OO=>RC3H5Y+CH3OOH 1.8E+0012 0.000 14550.0 ! MES 619 C3H6Y+R11C2H5=>RC3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 620 C4H8Y+R1H=>RC4H7Y+H2 1.7E+0005 2.500 2510.0 ! MES 621 C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -298.0 ! MES 622 C4H8Y+R3OOH=>RC4H7Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 623 C4H8Y+R4CH3=>RC4H7Y+CH4 2.2E+0000 3.500 5670.0 ! MES 624 C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 1.2E+0012 0.000 14550.0 ! MES 625 C4H8Y+R11C2H5=>RC4H7Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 626 C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 627 C4H8Y+B1O=>RC4H7Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 628 ! Addition of .Y on YH RC3H5Y+C4H8Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 629 RC3H5Y+C3H6Y=>R10C2H3V+C4H8Z 6.0E+0009 0.000 11400.0 ! ADY 630 RC4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 631 RC4H7Y+C3H6Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 632 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Z 2.9E+0007 2.000 7700.0 ! MOL 633 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Z 1.8E+0007 2.000 5000.0 ! MOL 634 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 635 C3H7OH+R2OH=>H2O+R2OH+C3H6Z 2.7E+0006 2.000 450.0 ! MOL 636 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Z 5.2E+0006 2.000 -765.0 ! MOL 637 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 638 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 6.0E+0011 0.000 17000.0 ! MOL 639 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 8.0E+0011 0.000 15500.0 ! MOL 640 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 641 C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 3.0E-0001 4.000 8200.0 ! MOL 642 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 4.0E+0011 0.000 9600.0 ! MOL 643 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 644 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 1.6E+0011 0.000 7300.0 ! MOL 645 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 2.9E+0011 0.000 4500.0 ! MOL 646 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 647 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 3.0E+0011 0.000 13500.0 ! MOL 648 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 4.0E+0011 0.000 11000.0 ! MOL 649 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 650 C4H10OL+R1H=>H2+R2OH+C4H8Z 2.9E+0007 2.000 7700.0 ! MOL 651 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Z 2.7E+0007 2.000 5000.0 ! MOL 652 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 9.5E+0006 2.000 7700.0 ! MOL 653 C4H10OL+R2OH=>H2O+R2OH+C4H8Z 2.7E+0006 2.000 450.0 ! MOL 654 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Z 7.8E+0006 2.000 -765.0 ! MOL 655 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 9.0E+0005 2.000 450.0 ! MOL 656 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 6.0E+0011 0.000 17000.0 ! MOL 657 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 1.2E+0012 0.000 15500.0 ! MOL 658 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 2.0E+0011 0.000 17000.0 ! MOL 659 C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 3.0E-0001 4.000 8200.0 ! MOL 660 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 6.0E+0011 0.000 9600.0 ! MOL 661 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 1.0E-0001 4.000 8200.0 ! MOL 662 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 1.6E+0011 0.000 7300.0 ! MOL 663 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 4.4E+0011 0.000 4500.0 ! MOL 664 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 2.0E+0012 0.000 20000.0 ! MOL 665 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 3.0E+0011 0.000 13500.0 ! MOL 666 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 6.0E+0011 0.000 11000.0 ! MOL 667 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 1.0E+0011 0.000 13500.0 ! MOL 668 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 669 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 670 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 671 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 672 DUPLICATE ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 673 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 674 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 675 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 676 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 677 C4H8OA+R1H=>H2+R35C4H7OK 4.0E+0013 0.000 4200.0 ! ADZ 678 C4H8OA+R2OH=>H2O+R35C4H7OK 4.2E+0012 0.000 500.0 ! ADZ 679 C4H8OA+R3OOH=>H2O2+R35C4H7OK 1.0E+0012 0.000 10000.0 ! ADZ 680 C4H8OA+R4CH3=>CH4+R35C4H7OK 2.0E-0006 5.600 2500.0 ! ADZ 681 C4H8OA+R11C2H5=>C2H6+R35C4H7OK 1.3E+0012 0.000 8500.0 ! ADZ 682 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 683 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 684 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 685 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 686 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 687 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 688 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 689 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 690 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 691 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 692 C5H8OAY+R1H=>H2+RC3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 693 C5H8OAY+R2OH=>H2O+RC3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 694 C5H8OAY+R3OOH=>H2O2+RC3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 695 C5H8OAY+R4CH3=>CH4+RC3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 696 C5H8OAY+R11C2H5=>C2H6+RC3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 697 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 698 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 699 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 700 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 701 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 702 RC5H9O3=>C4H8Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 703 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 704 DUPLICATE C2H6CO+R1H=>H2+CH2COZ+R4CH3 0.0E+0000 2.000 5000.0 ! MK 705 DUPLICATE C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 706 DUPLICATE C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 0.0E+0000 2.000 -765.0 ! MK 707 DUPLICATE C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 708 DUPLICATE C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 0.0E+0000 0.000 15500.0 ! MK 709 DUPLICATE C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 710 DUPLICATE C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 0.0E+0000 0.000 9600.0 ! MK 711 DUPLICATE C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 712 DUPLICATE C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 0.0E+0000 0.000 17500.0 ! MK 713 DUPLICATE C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 714 DUPLICATE C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 0.0E+0000 0.000 11000.0 ! MK 715 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 716 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 717 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 718 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 719 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 720 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 721 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 722 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 723 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 724 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 725 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 726 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 727 DUPLICATE C4H6OKZ+R1H=>H2+R10C2H3V+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 728 C4H6OKZ+R2OH=>H2O+R10C2H3V+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 729 C4H6OKZ+R3OOH=>H2O2+R10C2H3V+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 730 C4H6OKZ+R4CH3=>CH4+R10C2H3V+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 731 C4H6OKZ+R8CH3OO=>CH3OOH+R10C2H3V+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 732 C4H6OKZ+R11C2H5=>C2H6+R10C2H3V+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 733 ! Unsaturated ester reactions ! Esters metatesis C5H8O2ZS+R1H=>H2+HCHO+B2CO+RC3H5Y 2.9E+0007 2.000 7700.0 ! MZM 734 DUPLICATE C5H8O2ZS+R1H=>H2+HCHO+B2CO+RC3H5Y 5.4E+0004 2.500 -1900.0 ! MZM 735 DUPLICATE C5H8O2ZS+R2OH=>H2O+HCHO+B2CO+RC3H5Y 2.7E+0006 2.000 450.0 ! MZM 736 DUPLICATE C5H8O2ZS+R2OH=>H2O+HCHO+B2CO+RC3H5Y 3.0E+0006 2.000 -1520.0 ! MZM 737 DUPLICATE C5H8O2ZS+R3OOH=>H2O2+HCHO+B2CO+RC3H5Y 6.0E+0011 0.000 17000.0 ! MZM 738 DUPLICATE C5H8O2ZS+R3OOH=>H2O2+HCHO+B2CO+RC3H5Y 6.4E+0003 2.600 12400.0 ! MZM 739 DUPLICATE C5H8O2ZS+R4CH3=>CH4+HCHO+B2CO+RC3H5Y 3.0E-0001 4.000 8200.0 ! MZM 740 DUPLICATE C5H8O2ZS+R4CH3=>CH4+HCHO+B2CO+RC3H5Y 1.0E+0011 0.000 7300.0 ! MZM 741 DUPLICATE C5H8O2ZS+R11C2H5=>C2H6+HCHO+B2CO+RC3H5Y 3.0E+0011 0.000 13500.0 ! MZM 742 DUPLICATE C5H8O2ZS+R11C2H5=>C2H6+HCHO+B2CO+RC3H5Y 1.5E+0000 3.500 4140.0 ! MZM 743 DUPLICATE C4H6O2ZS+R1H=>H2+HCHO+B2CO+R10C2H3V 2.9E+0007 2.000 7700.0 ! MZM 744 C4H6O2ZS+R2OH=>H2O+HCHO+B2CO+R10C2H3V 2.7E+0006 2.000 450.0 ! MZM 745 C4H6O2ZS+R3OOH=>H2O2+HCHO+B2CO+R10C2H3V 6.0E+0011 0.000 17000.0 ! MZM 746 C4H6O2ZS+R4CH3=>CH4+HCHO+B2CO+R10C2H3V 3.0E-0001 4.000 8200.0 ! MZM 747 C4H6O2ZS+R11C2H5=>C2H6+HCHO+B2CO+R10C2H3V 3.0E+0011 0.000 13500.0 ! MZM 748 ! Ester with aldehyde function metathesis C5H8O3AS+R1H=>H2+B2CO+R100C4H7O2S 2.9E+0007 2.000 7700.0 ! MAS 749 DUPLICATE C5H8O3AS+R1H=>H2+B2CO+R100C4H7O2S 1.8E+0007 2.000 5000.0 ! MAS 750 DUPLICATE C5H8O3AS+R1H=>H2+B2CO+R100C4H7O2S 4.0E+0013 0.000 4200.0 ! MAS 751 DUPLICATE C5H8O3AS+R2OH=>H2O+B2CO+R100C4H7O2S 2.7E+0006 2.000 450.0 ! MAS 752 DUPLICATE C5H8O3AS+R2OH=>H2O+B2CO+R100C4H7O2S 5.2E+0006 2.000 -765.0 ! MAS 753 DUPLICATE C5H8O3AS+R2OH=>H2O+B2CO+R100C4H7O2S 4.2E+0012 0.000 500.0 ! MAS 754 DUPLICATE C5H8O3AS+R3OOH=>H2O2+B2CO+R100C4H7O2S 6.0E+0011 0.000 17000.0 ! MAS 755 DUPLICATE C5H8O3AS+R3OOH=>H2O2+B2CO+R100C4H7O2S 8.0E+0011 0.000 15500.0 ! MAS 756 DUPLICATE C5H8O3AS+R3OOH=>H2O2+B2CO+R100C4H7O2S 1.0E+0012 0.000 10000.0 ! MAS 757 DUPLICATE C5H8O3AS+R4CH3=>CH4+B2CO+R100C4H7O2S 3.0E-0001 4.000 8200.0 ! MAS 758 DUPLICATE C5H8O3AS+R4CH3=>CH4+B2CO+R100C4H7O2S 4.0E+0011 0.000 9600.0 ! MAS 759 DUPLICATE C5H8O3AS+R4CH3=>CH4+B2CO+R100C4H7O2S 2.0E-0006 5.600 2500.0 ! MAS 760 DUPLICATE C5H8O3AS+R11C2H5=>C2H6+B2CO+R100C4H7O2S 3.0E+0011 0.000 13500.0 ! MAS 761 DUPLICATE C5H8O3AS+R11C2H5=>C2H6+B2CO+R100C4H7O2S 4.0E+0011 0.000 11000.0 ! MAS 762 DUPLICATE C5H8O3AS+R11C2H5=>C2H6+B2CO+R100C4H7O2S 1.3E+0012 0.000 8500.0 ! MAS 763 DUPLICATE C3H4O3AS+R1H=>H2+HCHO+B2CO+R5CHO 2.9E+0007 2.000 7700.0 ! MAS 764 C3H4O3AS+R1H=>H2+B2CO+R21CH3OCO 4.0E+0013 0.000 4200.0 ! MAS 765 C3H4O3AS+R2OH=>H2O+HCHO+B2CO+R5CHO 2.7E+0006 2.000 450.0 ! MAS 766 C3H4O3AS+R2OH=>H2O+B2CO+R21CH3OCO 4.2E+0012 0.000 500.0 ! MAS 767 C3H4O3AS+R3OOH=>H2O2+HCHO+B2CO+R5CHO 6.0E+0011 0.000 17000.0 ! MAS 768 C3H4O3AS+R3OOH=>H2O2+B2CO+R21CH3OCO 1.0E+0012 0.000 10000.0 ! MAS 769 C3H4O3AS+R4CH3=>CH4+HCHO+B2CO+R5CHO 3.0E-0001 4.000 8200.0 ! MAS 770 C3H4O3AS+R4CH3=>CH4+B2CO+R21CH3OCO 2.0E-0006 5.600 2500.0 ! MAS 771 C3H4O3AS+R11C2H5=>C2H6+HCHO+B2CO+R5CHO 3.0E+0011 0.000 13500.0 ! MAS 772 C3H4O3AS+R11C2H5=>C2H6+B2CO+R21CH3OCO 1.3E+0012 0.000 8500.0 ! MAS 773 ! Ester with ceton function metathesis C5H8O3KS+R1H=>H2+CH2COZ+R33C3H5O2S 5.7E+0007 2.000 7700.0 ! MKS 774 DUPLICATE C5H8O3KS+R1H=>H2+CH2COZ+R33C3H5O2S 9.0E+0006 2.000 5000.0 ! MKS 775 DUPLICATE C5H8O3KS+R2OH=>H2O+CH2COZ+R33C3H5O2S 5.4E+0006 2.000 450.0 ! MKS 776 DUPLICATE C5H8O3KS+R2OH=>H2O+CH2COZ+R33C3H5O2S 2.6E+0006 2.000 -765.0 ! MKS 777 DUPLICATE C5H8O3KS+R3OOH=>H2O2+CH2COZ+R33C3H5O2S 1.2E+0012 0.000 17000.0 ! MKS 778 DUPLICATE C5H8O3KS+R3OOH=>H2O2+CH2COZ+R33C3H5O2S 4.0E+0011 0.000 15500.0 ! MKS 779 DUPLICATE C5H8O3KS+R4CH3=>CH4+CH2COZ+R33C3H5O2S 6.0E-0001 4.000 8200.0 ! MKS 780 DUPLICATE C5H8O3KS+R4CH3=>CH4+CH2COZ+R33C3H5O2S 2.0E+0011 0.000 9600.0 ! MKS 781 DUPLICATE C5H8O3KS+R11C2H5=>C2H6+CH2COZ+R33C3H5O2S 6.0E+0011 0.000 13500.0 ! MKS 782 DUPLICATE C5H8O3KS+R11C2H5=>C2H6+CH2COZ+R33C3H5O2S 2.0E+0011 0.000 11000.0 ! MKS 783 DUPLICATE ! Addition on unsaturated esters C5H8O2ZS+R1H=>R26C5H9O2S 1.3E+0013 0.000 3260.0 ! AZS 784 C5H8O2ZS+R1H=>R29C5H9O2S 1.3E+0013 0.000 1560.0 ! AZS 785 C5H8O2ZS+R2OH=>HCHO+R100C4H7O2S 2.7E+0012 0.000 -1040.0 ! AZS 786 C5H8O2ZS+R4CH3=>C3H6Y+R33C3H5O2S 1.7E+0011 0.000 7400.0 ! AZS 787 DUPLICATE C5H8O2ZS+R4CH3=>C3H6Y+R33C3H5O2S 9.6E+0010 0.000 8000.0 ! AZS 788 DUPLICATE C4H6O2ZS+R1H=>R100C4H7O2S 1.3E+0013 0.000 3260.0 ! AZS 789 DUPLICATE C4H6O2ZS+R1H=>R100C4H7O2S 1.3E+0013 0.000 1560.0 ! AZS 790 DUPLICATE C4H6O2ZS+R2OH=>HCHO+R33C3H5O2S 2.7E+0012 0.000 -1040.0 ! AZS 791 C4H6O2ZS+R4CH3=>C3H6Y+R21CH3OCO 1.7E+0011 0.000 7400.0 ! AZS 792 DUPLICATE C4H6O2ZS+R4CH3=>C3H6Y+R21CH3OCO 9.6E+0010 0.000 8000.0 ! AZS 793 DUPLICATE ! Carboxylic acid reactions ! Carboxylic acid metathesis ! Carboxylic acid decomposition ! Alkohol ene to dienes C3H6OLY+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 794 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 795 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 796 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 797 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 0.0E+0000 0.000 0.0 ! ROH 798 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 799 C4H8OLY+R1H=>H2+HCHO+RC3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 800 C4H8OLY+R2OH=>H2O+HCHO+RC3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 801 C4H8OLY+R3OOH=>H2O2+HCHO+RC3H5Y 6.4E+0003 2.600 12400.0 ! ROH 802 C4H8OLY+R4CH3=>CH4+HCHO+RC3H5Y 1.0E+0011 0.000 7300.0 ! ROH 803 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+RC3H5Y 0.0E+0000 0.000 0.0 ! ROH 804 C4H8OLY+R11C2H5=>C2H6+HCHO+RC3H5Y 1.5E+0000 3.500 4140.0 ! ROH 805 C5H10OLY+R1H=>H2+HCHO+RC4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 806 C5H10OLY+R2OH=>H2O+HCHO+RC4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 807 C5H10OLY+R3OOH=>H2O2+HCHO+RC4H7Y 6.4E+0003 2.600 12400.0 ! ROH 808 C5H10OLY+R4CH3=>CH4+HCHO+RC4H7Y 1.0E+0011 0.000 7300.0 ! ROH 809 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+RC4H7Y 0.0E+0000 0.000 0.0 ! ROH 810 C5H10OLY+R11C2H5=>C2H6+HCHO+RC4H7Y 1.5E+0000 3.500 4140.0 ! ROH 811 ! Additions on dienes C4H6Z2+R2OH=>RC3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 812 C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 813 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 814 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 815 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 816 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 817 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 818 C7H12Y2+R1H=>H2+C4H6Z2+RC3H5Y 1.0E+0005 2.500 -1900.0 ! AD 819 C7H12Y2+R2OH=>H2O+C4H6Z2+RC3H5Y 6.0E+0006 2.000 -1520.0 ! AD 820 C7H12Y2+R3OOH=>H2O2+C4H6Z2+RC3H5Y 1.2E+0004 2.600 12400.0 ! AD 821 C7H12Y2+R4CH3=>CH4+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 822 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 823 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+RC3H5Y 3.0E+0000 3.500 4140.0 ! AD 824 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 825 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 826 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 827 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 828 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 829 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 830 ! Diels Alder ! .Y termination RC3H5Y+R1H=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 831 RC3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 832 RC3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 833 RC3H5Y+R4CH3=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 834 RC3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 835 RC3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 836 RC3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 837 RC3H5Y+R11C2H5=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 838 RC4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 839 RC4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 840 RC4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 841 RC4H7Y+R4CH3=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 842 RC4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 843 RC4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 844 RC4H7Y+R8CH3OO=>HCHO+R7CH3O+RC3H5Y 1.0E+0013 0.000 0.0 ! TER 845 RC4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 846 RC3H5Y+RC3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 847 RC3H5Y+RC4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 848 RC4H7Y+RC4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 849 ! 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 3.4E9 1.18 -0.4E3 !(131,-131)! !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 1.5E14 0. 23.6E3 !(304,-304)! 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=>C4H6YZ 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2HT=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6YZ+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHOZ+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHOZ+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHOZ+R1H=B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !.C3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !.C3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !.C3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! !***************************************************************************! !especes excitees! R1H+B1O+M=OHE+M 6.0E14 0.0 6.94E3 !! B4CH+O2=B2CO+OHE 4.0E13 0.0 0.0 !! OHE+AR=R2OH+AR 5.2E10 0.5 0.0 !! OHE+H2O=R2OH+H2O 8.6E12 0.5 0.0 !! OHE+H2=R2OH+H2 1.5E12 0.5 0.0 !! OHE+R1H=R2OH+R1H 1.5E12 0.5 0.0 !! OHE+O2=R2OH+O2 1.5E12 0.5 0.0 !! OHE+B1O=R2OH+B1O 1.5E12 0.5 0.0 !! OHE+R2OH=R2OH+R2OH 1.5E12 0.5 0.0 !! OHE=>R2OH 1.4E6 0.0 0.0 !! OHE+CO2=R2OH+CO2 2.75E12 0.5 -968. !! OHE+B2CO=R2OH+B2CO 3.23E12 0.5 -787. !! OHE+CH4=R2OH+CH4 3.36E12 0.5 -635. !! R9C2HT+B1O=B2CO+CHE 6.2E12 0.0 0.0 !! R9C2HT+O2=CO2+CHE 2.17E10 0.0 0.0 !! CHE+AR=B4CH+AR 4.0E10 0.5 0.0 !! CHE+O2=B4CH+O2 2.48E6 2.14 0.0 !! CHE+H2O=B4CH+H2O 5.3E13 0.0 0.0 !! CHE+H2=B4CH+H2 1.47E14 0.0 1360. !! CHE+CO2=B4CH+CO2 2.41E-1 4.3 -1694. !! CHE+B2CO=B4CH+B2CO 2.44E12 0.5 0.0 !! CHE+CH4=B4CH+CH4 1.73E13 0.0 167. !! CHE=>B4CH 1.86E6 0.0 0.0 !! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! END