******************************************************************* ! ! ** Mechanism for the low-temperature oxidation of n-butane **! ! ** in the paper **! ! ** NEW EXPERIMENTAL EVIDENCES ABOUT THE FORMATION **! ! ** AND CONSUMPTION OF KETOHYDROPEROXIDES **! ! ** the autoignition of LINEAR alkenes at low temperature **! ! ** BATTIN-LECLERC ET AL. **! ! ** Proc. Combust. Inst. 33, 2010 ** ! ! ******************************************************************* ! ! ** Generated using EXGAS-ALKANES modifyed by Biet et al. (2008) **! ! ** Metathese de C4H8Y avec CH3OO changée **! ! ** Reactions de dismutation des C4H900 ajoutées **! ! ** Oxydations : Ea -2 kcal/mol **! ! ** New ! Ketohydroperoxide decomposition **! ! ** New ! Aldohydroperoxide decomposition **! ! ******************************************************************* ! ELEMENTS H O C N HE AR END SPECIES ! 165 especes !New species: OC4H7OK !ch2(/o(.))/ch2/c(//o)/ch3 OC4H7OA !ch3/ch(/o(.))/ch2/ch(//o) OC4H6OK !ch(//o)/ch2/c(//o)/ch3 OC4H6OA !ch3/c(//o)/ch2/ch(//o) HOC4H7OK !ch2(/oh)/ch2/c(//o)/ch3 HOC4H7OA !ch3/ch(/oh)/ch2/ch(//o) ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C4H10O2P C3H6O2PZ C4H8O2PZ C4H8O2PY C4H8OA C3H6O4P2Z C3H6O3AP C4H8O3AP C4H8O4P2Z C4H8O4P2Z2 C4H8O3KP C3H6O2PY C3H6O3KP C3H8O2P C4H10OL C5H12 C6H14 ! Secondary molecules : C3H6Z C4H8Z C5H10Z C6H12Z C5H10OA C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C5H8OAY C5H10OLY C8H14Y2 ! Cyclic primary molecules : C2H4OE#3 C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 C3H6O3E#3P C3H6O3E#4P C4H8O3E#3P C4H8O3E#4P C4H8O3E#5P ! Cyclic secondary molecules : C5H10OE#3 C6H12OE#3 C4H6O4E#4KP C4H6O4E#5KP ! 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 R26C4H9 ! .ch(/ch3)/ch2/ch3 R27C3H7O2U ! .o/o/ch2/ch2/ch3 R28C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R29C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R30C3H7O2P ! .ch(/ch3)/ch2/o/oh R31C3H7O2P ! .ch2/ch2/ch2/o/oh R32C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R33C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R34C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R35C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 R36C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R37C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 R38C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R39C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R40C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R41C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R42C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R43C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R44C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R45C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R46C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R47C3H7O4P2 ! .ch2/ch(/o/oh)/ch2/o/oh R48C3H7O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch3 R49C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R50C3H7O4P2 ! .ch(/ch2/o/oh)2 R51C3H7O4P2 ! .ch(/o/oh)/ch2/ch2/o/oh R52C4H9O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch2/ch3 R53C4H9O4P2 ! .ch(/ch3)/ch(/o/oh)/ch2/o/oh R54C4H9O4P2 ! .ch2/ch2/ch(/o/oh)/ch2/o/oh R55C4H9O4P2 ! .ch2/ch(/o/oh)/ch2/ch2/o/oh R56C4H9O4P2 ! .ch(/ch2/o/oh)/ch(/o/oh)/ch3 R57C4H9O4P2 ! .ch(/o/oh)/ch2/ch(/o/oh)/ch3 R58C4H9O4P2 ! .ch(/ch2/o/oh)/ch2/ch2/o/oh R59C4H9O4P2 ! .ch(/o/oh)/ch2/ch2/ch2/o/oh R60C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R61C4H9O4P2 ! .c(/o/oh)(/ch2/o/oh)/ch2/ch3 R62C4H9O4P2 ! .ch2/ch(/o/oh)/ch(/o/oh)/ch3 R63C4H9O4P2 ! .c(/o/oh)(/ch3)/ch(/o/oh)/ch3 R64C4H9O4P2 ! .c(/o/oh)(/ch3)/ch2/ch2/o/oh R65C3H7O4P2 ! .c(/o/oh)(/ch3)/ch2/o/oh R66C3H7O2P ! .ch2/ch(/o/oh)/ch3 R67C4H9O4P2 ! .ch(/ch(/o/oh)2)/ch2/ch3 R68C4H9O4P2 ! .ch(/ch3)/ch2/ch(/o/oh)2 R69C4H9O4P2 ! .ch2/ch2/ch2/ch(/o/oh)2 R70C3H7O2U ! .o/o/ch(/ch3)2 R71C4H9O4P2 ! .c(/o/oh)2/ch2/ch2/ch3 R72C3H7 ! .ch(/ch3)2 !Cyclic free radicals: ! lumped Free radicals : RC3H5Y RC4H7Y RC3H5O RC4H7O RC3H5O3 RC4H7O3 RC5H9O RC5H9O3 ! lumped Cyclic free radicals : RC4H7OE#4 RC4H7OE#5 RC4H7O3E#4U RC4H7O3E#5U RC4H7O3E#4P RC4H7O3E#5P RC4H7O5E#4UP RC4H7O5E#5UP N2 HE AR C4H9OH END THERMO ALL 300.000 1000.000 5000.000 !New species OC4H7OK C 4H 7O 2 G 0300.00 5000.00 1000.00 1 0.66129580E+01 0.27828258E-01-0.94800744E-05 0.15162734E-08-0.93691622E-13 2 -0.24168082E+05-0.83657837E+00 0.87906542E-03 0.52958462E-01-0.40271749E-04 3 0.15827448E-07-0.21438244E-11-0.23024982E+05 0.30845818E+02 4 OC4H7OA C 4H 7O 2 G 0300.00 5000.00 1000.00 1 0.15870807E+01 0.36782991E-01-0.13859832E-04 0.23778872E-08-0.15417303E-12 2 -0.19847811E+05 0.27463676E+02-0.17856123E+00 0.57489675E-01-0.47118829E-04 3 0.18334665E-07-0.18236953E-11-0.21004467E+05 0.30681566E+02 4 OC4H6OK C 4H 6O 2 G 0300.00 5000.00 1000.00 1 -0.11254543E+01 0.39765101E-01-0.16878952E-04 0.31484686E-08-0.21655221E-12 2 -0.40318289E+05 0.42259468E+02-0.60580101E-01 0.46090852E-01-0.28861905E-04 3 0.67779320E-08 0.68161687E-12-0.41638719E+05 0.33134945E+02 4 OC4H6OA C 4H 6O 2 G 0300.00 5000.00 1000.00 1 -0.11254543E+01 0.39765101E-01-0.16878952E-04 0.31484686E-08-0.21655221E-12 2 -0.40318285E+05 0.42259468E+02-0.60580101E-01 0.46090852E-01-0.28861905E-04 3 0.67779320E-08 0.68161687E-12-0.41638715E+05 0.33134945E+02 4 HOC4H7OK C 4H 8O 2 G 0300.00 5000.00 1000.00 1 0.47478981E+01 0.34058861E-01-0.12914028E-04 0.22250410E-08-0.14467392E-12 2 -0.49416797E+05 0.10221592E+02 0.12737012E+01 0.49413450E-01-0.30722967E-04 3 0.76581665E-08 0.32018097E-12-0.49134836E+05 0.25843124E+02 4 HOC4H7OA C 4H 8O 2 G 0300.00 5000.00 1000.00 1 -0.80810690E+00 0.44275105E-01-0.18235058E-04 0.33295573E-08-0.22552634E-12 2 -0.45996727E+05 0.41316429E+02 0.10391538E+01 0.54320421E-01-0.38457474E-04 3 0.11037356E-07 0.33601594E-12-0.48165098E+05 0.25912245E+02 4 ! N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.5272660E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 9.2846956E+00 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -4.6494723E+03 -2.4153237E+01 -0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 7.6947069E+00 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -1.9406615E+04 -1.6133800E+01 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHOZ 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 6.9979400E+00 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -2.5678625E+04 -9.4601872E+00 .28277023E+01 .25430365E-01 -.61913220E-05 3 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3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O3 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC5H9O C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC5H9O3 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7OE#4 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7OE#5 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O3E#4U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O3E#5U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O3E#4P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O3E#5P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O5E#4UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 RC4H7O5E#5UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 ! ! ! C4H9OH C 4H 10O 1 G 0300.00 5000.00 1000.00 1 0.13904447E+02 0.21209301E-01-0.65342188E-05 0.97398167E-09-0.57376575E-13 2 -0.41663102E+05-0.45423325E+02 0.67047858E+00 0.51420394E-01-0.28891314E-04 3 0.62900196E-08 0.56867526E-15-0.37422910E+05 0.25174648E+02 4 ! ! ! END REACTIONS ! 430 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : ! retro-ene reaction : ! Unimolecular decomposition of ethylesters: ! unimolecular initiations : C4H10=>R11C2H5+R11C2H5 6.5E+0016 0.000 84637.1 ! UI 1 KB C4H10=>R4CH3+R19C3H7 2.9E+0017 0.000 88015.9 ! UI 2 KB ! bimolecular initiations : C4H10+O2=>R3OOH+R20C4H9 4.2E+0013 0.000 53033.1 ! BI 3 CN C4H10+O2=>R3OOH+R26C4H9 2.8E+0013 0.000 50588.3 ! BI 4 CN ! additions : ! additions with oxygen: R19C3H7+O2=R27C3H7O2U 9.0E+0018 -2.500 0.0 ! ADO 5 CN R20C4H9+O2=R28C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 6 CN R26C4H9+O2=R29C4H9O2U 1.7E+0019 -2.500 0.0 ! ADO 7 CN R30C3H7O2P+O2=R38C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 8 CN R31C3H7O2P+O2=R39C3H7O4UP 9.0E+0018 -2.500 0.0 ! ADO 9 CN R32C4H9O2P+O2=R40C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 10 CN R33C4H9O2P+O2=R41C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 11 CN R34C4H9O2P+O2=R42C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 12 CN R35C4H9O2P+O2=R44C4H9O4UP 1.5E+0018 -2.500 0.0 ! ADO 13 CN R36C4H9O2P+O2=R45C4H9O4UP 9.5E+0018 -2.500 0.0 ! ADO 14 CN R37C4H9O2P+O2=R46C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 15 CN R43C4H9O2P+O2=R60C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 16 CN R66C3H7O2P+O2=R49C3H7O4UP 1.5E+0018 -2.500 0.0 ! ADO 17 CN R72C3H7+O2=R70C3H7O2U 1.6E+0019 -2.500 0.0 ! ADO 18 CN ! isomerisations : R27C3H7O2U=R30C3H7O2P 3.3E+0009 1.000 32500.0 ! IS 19 KB R27C3H7O2U=R31C3H7O2P 8.6E+0008 1.000 28500.0 ! IS 20 KB R28C4H9O2U=R32C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 21 KB R28C4H9O2U=R33C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 22 KB R28C4H9O2U=R34C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 23 KB R29C4H9O2U=R35C4H9O2P 5.0E+0009 1.000 35500.0 ! IS 24 KB R29C4H9O2U=R36C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 25 KB R29C4H9O2U=R37C4H9O2P 8.6E+0008 1.000 28500.0 ! IS 26 KB R34C4H9O2P=R43C4H9O2P 5.7E+0008 1.000 15300.0 ! IS 27 KB R35C4H9O2P=R37C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 28 KB R38C3H7O4UP=R47C3H7O4P2 5.0E+0009 1.000 35500.0 ! IS 29 KB R38C3H7O4UP=R48C3H7O4P2 3.3E+0009 1.000 30500.0 ! IS 30 KB R38C3H7O4UP=R49C3H7O4UP 4.9E+0007 1.000 23000.0 ! IS 31 KB R39C3H7O4UP=R50C3H7O4P2 3.3E+0009 1.000 32500.0 ! IS 32 KB R39C3H7O4UP=R51C3H7O4P2 5.7E+0008 1.000 23500.0 ! IS 33 KB R40C4H9O4UP=R52C4H9O4P2 3.3E+0009 1.000 30500.0 ! IS 34 KB R40C4H9O4UP=R44C4H9O4UP 4.9E+0007 1.000 23000.0 ! IS 35 KB R40C4H9O4UP=R53C4H9O4P2 3.3E+0009 1.000 32500.0 ! IS 36 KB R40C4H9O4UP=R54C4H9O4P2 8.6E+0008 1.000 28500.0 ! IS 37 KB R41C4H9O4UP=R55C4H9O4P2 5.0E+0009 1.000 35500.0 ! IS 38 KB R41C4H9O4UP=R56C4H9O4P2 3.3E+0009 1.000 32500.0 ! IS 39 KB R41C4H9O4UP=R57C4H9O4P2 5.7E+0008 1.000 23500.0 ! IS 40 KB R41C4H9O4UP=R46C4H9O4UP 8.5E+0006 1.000 22000.0 ! IS 41 KB R42C4H9O4UP=R58C4H9O4P2 5.7E+0008 1.000 32500.0 ! IS 42 KB R42C4H9O4UP=R59C4H9O4P2 9.9E+0007 1.000 20000.0 ! IS 43 KB R44C4H9O4UP=R61C4H9O4P2 1.7E+0009 1.000 27500.0 ! IS 44 KB R44C4H9O4UP=R53C4H9O4P2 5.7E+0008 1.000 25500.0 ! IS 45 KB R44C4H9O4UP=R54C4H9O4P2 1.5E+0008 1.000 25000.0 ! IS 46 KB R45C4H9O4UP=R62C4H9O4P2 8.6E+0008 1.000 35500.0 ! IS 47 KB R45C4H9O4UP=R63C4H9O4P2 1.7E+0009 1.000 27500.0 ! IS 48 KB R46C4H9O4UP=R56C4H9O4P2 3.3E+0009 1.000 32500.0 ! IS 49 KB R46C4H9O4UP=R64C4H9O4P2 2.9E+0008 1.000 20500.0 ! IS 50 KB R46C4H9O4UP=R55C4H9O4P2 1.5E+0008 1.000 25000.0 ! IS 51 KB R49C3H7O4UP=R47C3H7O4P2 8.6E+0008 1.000 26500.0 ! IS 52 KB R49C3H7O4UP=R65C3H7O4P2 1.7E+0009 1.000 27500.0 ! IS 53 KB R52C4H9O4P2=R54C4H9O4P2 8.6E+0008 1.000 25800.0 ! IS 54 KB R55C4H9O4P2=R57C4H9O4P2 5.7E+0008 1.000 15300.0 ! IS 55 KB R60C4H9O4UP=R67C4H9O4P2 3.3E+0009 1.000 32500.0 ! IS 56 KB R60C4H9O4UP=R68C4H9O4P2 5.7E+0008 1.000 25500.0 ! IS 57 KB R60C4H9O4UP=R69C4H9O4P2 1.5E+0008 1.000 25000.0 ! IS 58 KB R70C3H7O2U=R66C3H7O2P 1.0E+0010 1.000 33500.0 ! IS 59 KB R69C4H9O4P2=R71C4H9O4P2 2.9E+0008 1.000 12300.0 ! IS 60 KB ! Decomposition of OOQOOH into branching agents: ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 61 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 62 CW R26C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 63 CN R30C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 64 CR R32C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 65 CR R32C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 66 CN R34C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 67 CW R35C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 68 CR R36C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 69 CR R36C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 70 CN R43C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 71 CW R47C3H7O4P2=>R3OOH+C3H6O2PZ 8.5E+0012 0.000 26000.0 ! DE 72 CR R48C3H7O4P2=>R3OOH+C3H6O2PZ 8.5E+0012 0.000 26000.0 ! DE 73 CR R48C3H7O4P2=>R2OH+C3H6O3AP 1.0E+0009 0.000 7500.0 ! DE 74 CW R50C3H7O4P2=>R3OOH+C3H6O2PZ 1.7E+0013 0.000 26000.0 ! DE 75 CR R51C3H7O4P2=>R2OH+C3H6O3AP 1.0E+0009 0.000 7500.0 ! DE 76 CW R52C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 77 CR R52C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 78 CW R53C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 79 CR R55C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 80 CR R56C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 81 CR DUPLICATE R56C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 82 CR DUPLICATE R56C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 83 CN R57C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 84 CW R58C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 85 CR R59C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 86 CW R61C4H9O4P2=>R3OOH+C4H8O2PY 8.5E+0012 0.000 26000.0 ! DE 87 CR R61C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 88 CN R61C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 89 CW R62C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 90 CR R63C4H9O4P2=>R3OOH+C4H8O2PY 8.5E+0012 0.000 26000.0 ! DE 91 CR R63C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 92 CN R63C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 93 CW R64C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 94 CW R65C3H7O4P2=>R3OOH+C3H6O2PY 8.5E+0012 0.000 26000.0 ! DE 95 CR R65C3H7O4P2=>R2OH+C3H6O3KP 1.0E+0009 0.000 7500.0 ! DE 96 CW R66C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 97 CR R67C4H9O4P2=>R3OOH+C4H8O2PZ 1.7E+0013 0.000 26000.0 ! DE 98 CR R67C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 99 CN R71C4H9O4P2=>R2OH+C4H8O3KP 2.0E+0009 0.000 7500.0 ! DE 100 CW R31C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 101 CW R33C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 102 CW R37C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 103 R53C4H9O4P2=>R2OH+HCHO+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 104 CW R58C4H9O4P2=>R2OH+HCHO+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 105 CW R64C4H9O4P2=>R2OH+HCHO+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 106 CW R35C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 107 CW R43C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 108 CW R55C4H9O4P2=>R2OH+R13CH2CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 109 CW R59C4H9O4P2=>R2OH+R13CH2CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 110 CW R66C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 111 CN R47C3H7O4P2=>R2OH+HCHO+R2OH+R13CH2CHO 2.0E+0013 0.000 28700.0 ! DE 112 CW R51C3H7O4P2=>R2OH+HCHO+R2OH+R13CH2CHO 2.0E+0013 0.000 28700.0 ! DE 113 CW R57C4H9O4P2=>R2OH+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 114 R62C4H9O4P2=>R2OH+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 115 ! decomposition of R(.)CO free radicals ! decomposition to o-rings : R30C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 116 CR R31C3H7O2P=>R2OH+C3H6OE#4 9.2E+0010 0.000 16600.0 ! OR 117 CR R32C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 118 CR R33C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 119 CR R34C4H9O2P=>R2OH+C4H8OE#5 3.6E+0009 0.000 7000.0 ! OR 120 CR R35C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 121 CR R36C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 122 CR R37C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 123 CR R47C3H7O4P2=>R2OH+C3H6O3E#3P 6.1E+0011 0.000 17950.0 ! OR 124 CR R47C3H7O4P2=>R2OH+C3H6O3E#4P 9.2E+0010 0.000 16600.0 ! OR 125 CR R48C3H7O4P2=>R2OH+C3H6O3E#3P 6.1E+0011 0.000 17950.0 ! OR 126 CR R50C3H7O4P2=>R2OH+C3H6O3E#3P 6.1E+0011 0.000 17950.0 ! OR 127 CR R51C3H7O4P2=>R2OH+C3H6O3E#4P 9.2E+0010 0.000 16600.0 ! OR 128 CR R52C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 129 CR R53C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 130 CR R53C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 131 CR R54C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 132 CR R54C4H9O4P2=>R2OH+C4H8O3E#5P 3.6E+0009 0.000 7000.0 ! OR 133 CR R55C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 134 CR R55C4H9O4P2=>R2OH+C4H8O3E#5P 3.6E+0009 0.000 7000.0 ! OR 135 CR R56C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 136 CR DUPLICATE R56C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 137 CR DUPLICATE R57C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 138 CR R58C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 139 CR R58C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 140 CR R59C4H9O4P2=>R2OH+C4H8O3E#5P 3.6E+0009 0.000 7000.0 ! OR 141 CR R61C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 142 CR R62C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 143 CR R62C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 144 CR R63C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 145 CR R64C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 146 CR R65C3H7O4P2=>R2OH+C3H6O3E#3P 6.1E+0011 0.000 17950.0 ! OR 147 CR R66C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 148 CR R67C4H9O4P2=>R2OH+C4H8O3E#3P 6.1E+0011 0.000 17950.0 ! OR 149 CR R68C4H9O4P2=>R2OH+C4H8O3E#4P 9.2E+0010 0.000 16600.0 ! OR 150 CR R69C4H9O4P2=>R2OH+C4H8O3E#5P 3.6E+0009 0.000 7000.0 ! OR 151 CR ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 2.8E+0012 0.000 3000.0 ! OX 152 CW -2 kcal/mol R20C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 3000.0 ! OX 153 CW -2 kcal/mol R26C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 3000.0 ! OX 154 CW -2 kcal/mol DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 5.3E+0011 0.000 3000.0 ! OX 155 CW -2 kcal/mol DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 156 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 157 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 158 CW R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 159 CW DUPLICATE R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 160 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 161 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 5.3E+0011 0.000 5000.0 ! OX 162 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 163 CW R35C4H9O2P+O2=>C4H8O2PY+R3OOH 4.4E+0011 0.000 5000.0 ! OX 164 CW R36C4H9O2P+O2=>C4H8O2PY+R3OOH 4.4E+0011 0.000 5000.0 ! OX 165 CW R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 5.3E+0011 0.000 5000.0 ! OX 166 CW R37C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 167 CW R43C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.3E+0012 0.000 5000.0 ! OX 168 CW R47C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 9.7E+0011 0.000 5000.0 ! OX 169 CW R48C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 9.7E+0011 0.000 5000.0 ! OX 170 CW R50C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 5.6E+0012 0.000 5000.0 ! OX 171 CW R51C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.8E+0012 0.000 5000.0 ! OX 172 CW R52C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 173 CW R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 174 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 5.3E+0011 0.000 5000.0 ! OX 175 CW DUPLICATE R54C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 176 CW R55C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 177 CW R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 178 CW DUPLICATE R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 179 CW DUPLICATE R57C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 180 CW R58C4H9O4P2+O2=>C4H8O4P2Z2+R3OOH 1.3E+0012 0.000 5000.0 ! OX 181 CW R58C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 182 CW R59C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 183 CW R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 184 CW DUPLICATE R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 185 CW DUPLICATE R62C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 186 CW R63C4H9O4P2+O2=>C4H8O4P2Z2+R3OOH 4.4E+0011 0.000 5000.0 ! OX 187 CW R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 5.3E+0011 0.000 5000.0 ! OX 188 CW R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 189 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 5.3E+0011 0.000 5000.0 ! OX 190 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.8E+0012 0.000 5000.0 ! OX 191 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 1.2E+0012 0.000 5000.0 ! OX 192 CW DUPLICATE R66C3H7O2P+O2=>C3H6O2PY+R3OOH 9.7E+0011 0.000 5000.0 ! OX 193 CW R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 194 CW DUPLICATE R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.4E+0011 0.000 5000.0 ! OX 195 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 196 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 5.3E+0011 0.000 5000.0 ! OX 197 CW DUPLICATE R69C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 198 CW R71C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.3E+0012 0.000 5000.0 ! OX 199 CW R72C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 200 CW ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C4H10=>R2OH+R20C4H9 1.0E+0014 0.000 7850.0 ! ME 201 CW B1O+C4H10=>R2OH+R26C4H9 5.2E+0013 0.000 5200.0 ! ME 202 CW C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! ME 203 CW C4H10+R1H=>H2+R26C4H9 1.8E+0007 2.000 5000.0 ! ME 204 CW C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! ME 205 CW C4H10+R2OH=>H2O+R26C4H9 5.2E+0006 2.000 -765.0 ! ME 206 CW C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! ME 207 CN C4H10+R3OOH=>H2O2+R26C4H9 8.0E+0011 0.000 15500.0 ! ME 208 CN C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! ME 209 CN C4H10+R4CH3=>CH4+R26C4H9 4.0E+0011 0.000 9600.0 ! ME 210 CN C4H10+R5CHO=>HCHO+R20C4H9 2.0E+0005 2.500 18500.0 ! ME 211 CN C4H10+R5CHO=>HCHO+R26C4H9 2.2E+0007 1.900 17000.0 ! ME 212 CN C4H10+R6CH2OH=>CH3OH+R20C4H9 2.0E+0002 2.950 14000.0 ! ME 213 CN C4H10+R6CH2OH=>CH3OH+R26C4H9 1.2E+0002 2.950 12000.0 ! ME 214 CN C4H10+R7CH3O=>CH3OH+R20C4H9 3.2E+0011 0.000 7300.0 ! ME 215 CN C4H10+R7CH3O=>CH3OH+R26C4H9 2.9E+0011 0.000 4500.0 ! ME 216 CN C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 217 CN C4H10+R8CH3OO=>CH3OOH+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 218 CN C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! ME 219 CR C4H10+R11C2H5=>C2H6+R26C4H9 4.0E+0011 0.000 11000.0 ! ME 220 CN C4H10+R28C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 221 CN C4H10+R28C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 222 CN C4H10+R29C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 223 CN C4H10+R29C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 224 CN C4H10+R72C3H7=>C3H8+R20C4H9 8.4E-0003 4.200 8700.0 ! ME 225 CN C4H10+R72C3H7=>C3H8+R26C4H9 5.6E-0003 4.200 8000.0 ! ME 226 CN ! combinations : R1H+R72C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 227 KB R2OH+R72C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 228 KB R3OOH+R72C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 229 KB R4CH3+R72C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 230 KB R5CHO+R72C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 231 KB R6CH2OH+R72C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 232 KB R11C2H5+R72C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 233 KB R72C3H7+R72C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 234 KB ! dismutations : R27C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN R28C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 236 CN R29C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 237 CN R70C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 238 CN 2R29C4H9O2U=>O2+C4H9OH+C3H8CO 1.4E+0010 0.000 -1300.0 ! DI 235 CN 2R28C4H9O2U=>O2+C4H9OH+C4H8OA 1.4E+0010 0.000 -1300.0 ! DI 235 CN R28C4H9O2U+R29C4H9O2U=>O2+C4H9OH+C3H8CO 1.4E+0010 0.000 -1300.0 ! DI 235 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 239 C3H6O2PZ=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 240 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 241 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 242 C3H6O2PY=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 243 C3H8O2P=>R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DHP 244 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition C4H8O4P2Z=>R2OH+R2OH+HCHO+C2H2T+ HCHO 1.5E+0016 0.000 43000.0 ! DKD 245 C4H8O4P2Z2=>R2OH+R2OH+HCHO+C2H2T+ HCHO 1.5E+0016 0.000 43000.0 ! DKD 246 C3H6O4P2Z=>R2OH+R2OH+CH2COZ+HCHO 1.5E+0016 0.000 43000.0 ! DKD 247 C4H8O4P2Z=>R2OH+R2OH+CH2COZ+CH3CHO 1.5E+0016 0.000 43000.0 ! DKD 248 C4H8O4P2Z2=>R2OH+R2OH+CH2COZ+CH3CHO 1.5E+0016 0.000 43000.0 ! DKD 249 C3H6O4P2Z=>R2OH+R3OOH+HCHO+C2H2T 1.5E+0016 0.000 43000.0 ! DKD 250 C4H8O4P2Z=>R2OH+R3OOH+CH2COZ+C2H4Z 1.5E+0016 0.000 43000.0 ! DKD 251 C4H8O4P2Z2=>R2OH+R3OOH+CH2COZ+C2H4Z 1.5E+0016 0.000 43000.0 ! DKD 252 ! Ketohydroperoxide decomposition !C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 253 C4H8O3KP=>R2OH+OC4H7OK 1.5E+0016 0.000 43000.0 ! DKP 253 OC4H7OK=>R1H+OC4H6OK 2.00E13 0.00 17700.0 !RAUK 2003! OC4H7OK=>B2CO+R11C2H5+HCHO 2.00E13 0.00 13800.0 !RAUK 2003! OC4H7OK+R3OOH=>HOC4H7OK+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN !OC4H7OK+C4H10=>HOC4H7OK+R20C4H9 3.2E+0011 0.000 7300.0 ! ME 215 CN !OC4H7OK+C4H10=>HOC4H7OK+R26C4H9 2.9E+0011 0.000 4500.0 ! ME 216 CN OC4H7OK+C4H10=>HOC4H7OK+R20C4H9 5.4E+0006 2.000 450.0 ! ME 205 CW OC4H7OK+C4H10=>HOC4H7OK+R26C4H9 5.2E+0006 2.000 -765.0 ! ME 206 CW C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 1.5E+0016 0.000 43000.0 ! DKP 254 ! Aldohydroperoxide decomposition C3H6O3AP=>R2OH+CH3CHO+R5CHO 1.5E+0016 0.000 43000.0 ! DAP 255 !C4H8O3AP=>R2OH+CH3CHO+R13CH2CHO 1.5E+0016 0.000 43000.0 ! DAP 256 C4H8O3AP=>R2OH+OC4H7OA 1.5E+0016 0.000 43000.0 ! DKP 253 OC4H7OA=>R1H+OC4H6OA 2.00E13 0.00 17700.0 !RAUK 2003! OC4H7OA=>CH3CHO+R13CH2CHO 2.00E12 0.00 13800.0 !RAUK 2003! OC4H7OA+R3OOH=>HOC4H7OA+O2 2.0E+0011 0.000 -1300.0 ! DI 235 CN !OC4H7OA+C4H10=>HOC4H7OA+R20C4H9 3.2E+0011 0.000 7300.0 ! ME 215 CN !OC4H7OA+C4H10=>HOC4H7OA+R26C4H9 2.9E+0011 0.000 4500.0 ! ME 216 CN OC4H7OA+C4H10=>HOC4H7OA+R20C4H9 5.4E+0006 2.000 450.0 ! ME 205 CW OC4H7OA+C4H10=>HOC4H7OA+R26C4H9 5.2E+0006 2.000 -765.0 ! ME 206 CW ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition C3H6O3E#3P=>R2OH+HCHO+R13CH2CHO 1.5E+0016 0.000 43000.0 ! DHC 257 C3H6O3E#4P=>R2OH+HCHO+R13CH2CHO 1.5E+0016 0.000 43000.0 ! DHC 258 C4H8O3E#3P=>R2OH+HCHO+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! DHC 259 C4H8O3E#4P=>R2OH+HCHO+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! DHC 260 C4H8O3E#5P=>R2OH+HCHO+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! DHC 261 ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 262 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 263 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 264 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 265 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 266 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 267 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 268 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 269 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 270 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 271 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 272 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 273 DUPLICATE ! C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 286 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 287 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 288 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 289 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 290 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 291 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 292 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 293 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 294 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 295 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 296 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 297 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 298 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 299 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 300 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 301 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 302 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 303 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 304 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 305 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 306 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 307 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 308 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 309 DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 310 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 311 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 312 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 313 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 314 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 315 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 316 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 317 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 318 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 319 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 320 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 321 DUPLICATE C3H6OE#4+R1H=>H2+R4CH3+CH2COZ 2.7E+0007 2.000 5000.0 ! DE# 322 C3H6OE#4+R2OH=>H2O+R4CH3+CH2COZ 7.8E+0006 2.000 -765.0 ! DE# 323 C3H6OE#4+R3OOH=>H2O2+R4CH3+CH2COZ 1.2E+0012 0.000 15500.0 ! DE# 324 C3H6OE#4+R4CH3=>CH4+R4CH3+CH2COZ 6.0E+0011 0.000 9600.0 ! DE# 325 C3H6OE#4+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 9.0E+0012 0.000 17500.0 ! DE# 326 C3H6OE#4+R11C2H5=>C2H6+R4CH3+CH2COZ 6.0E+0011 0.000 11000.0 ! DE# 327 C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 328 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 329 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 330 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 331 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 332 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 333 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 334 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 335 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 336 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 337 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 338 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 339 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 340 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 341 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 342 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 343 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 344 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 345 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 346 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 347 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 348 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 349 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 350 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 351 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 352 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 353 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 354 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 355 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 356 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 357 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 358 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 359 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 360 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 361 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 362 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 363 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C4H8OE#4+R1H=>H2+RC4H7OE#4 2.9E+0007 2.000 7700.0 ! ME# 364 DUPLICATE C4H8OE#4+R1H=>H2+RC4H7OE#4 2.3E+0007 2.000 5000.0 ! ME# 365 DUPLICATE C4H8OE#4+R2OH=>H2O+RC4H7OE#4 2.7E+0006 2.000 450.0 ! ME# 366 DUPLICATE C4H8OE#4+R2OH=>H2O+RC4H7OE#4 6.5E+0006 2.000 -765.0 ! ME# 367 DUPLICATE C4H8OE#4+R3OOH=>H2O2+RC4H7OE#4 6.0E+0011 0.000 17000.0 ! ME# 368 DUPLICATE C4H8OE#4+R3OOH=>H2O2+RC4H7OE#4 1.0E+0012 0.000 15500.0 ! ME# 369 DUPLICATE C4H8OE#4+R4CH3=>CH4+RC4H7OE#4 3.0E-0001 4.000 8200.0 ! ME# 370 DUPLICATE C4H8OE#4+R4CH3=>CH4+RC4H7OE#4 5.0E+0011 0.000 9600.0 ! ME# 371 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+RC4H7OE#4 6.0E+0012 0.000 20000.0 ! ME# 372 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+RC4H7OE#4 7.5E+0012 0.000 17500.0 ! ME# 373 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+RC4H7OE#4 3.0E+0011 0.000 13500.0 ! ME# 374 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+RC4H7OE#4 5.0E+0011 0.000 11000.0 ! ME# 375 DUPLICATE C4H8OE#5+R1H=>H2+RC4H7OE#5 3.6E+0007 2.000 5000.0 ! ME# 376 C4H8OE#5+R2OH=>H2O+RC4H7OE#5 1.0E+0007 2.000 -765.0 ! ME# 377 C4H8OE#5+R3OOH=>H2O2+RC4H7OE#5 1.6E+0012 0.000 15500.0 ! ME# 378 C4H8OE#5+R4CH3=>CH4+RC4H7OE#5 8.0E+0011 0.000 9600.0 ! ME# 379 C4H8OE#5+R8CH3OO=>CH3OOH+RC4H7OE#5 1.2E+0013 0.000 17500.0 ! ME# 380 C4H8OE#5+R11C2H5=>C2H6+RC4H7OE#5 8.0E+0011 0.000 11000.0 ! ME# 381 ! decompositions of cyclo-ether radicals RC4H7OE#4=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 382 RC4H7OE#5=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 383 ! Addition of oxygen on cyclo-ether radicals RC4H7OE#4+O2=>RC4H7O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 384 RC4H7OE#5+O2=>RC4H7O3E#5U 3.0E+0019 -2.500 0.0 ! ??? 385 RC4H7O3E#4U=>RC4H7OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 386 RC4H7O3E#5U=>RC4H7OE#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 387 ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals RC4H7O3E#4U=>RC4H7O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 388 RC4H7O3E#5U=>RC4H7O3E#5P 8.0E+0013 0.000 25500.0 ! ??? 389 RC4H7O3E#4P=>RC4H7O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 390 RC4H7O3E#5P=>RC4H7O3E#5U 4.8E+0012 0.000 19000.0 ! ??? 391 !Addition of oxygen on cyclo-peroxy radicals RC4H7O3E#4P+O2=>RC4H7O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 392 RC4H7O3E#5P+O2=>RC4H7O5E#5UP 3.0E+0019 -2.500 0.0 ! ??? 393 RC4H7O5E#4UP=>RC4H7O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 394 RC4H7O5E#5UP=>RC4H7O3E#5P+O2 5.0E+0022 -2.500 40000.0 ! ??? 395 ! Formation of cyclo-ether ketohydroperoxydes RC4H7O5E#4UP=>R2OH+C4H6O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 396 RC4H7O5E#5UP=>R2OH+C4H6O4E#5KP 1.0E+0009 0.000 7500.0 ! ??? 397 ! Decomposition of cyclo-ether ketohydroperoxydes C4H6O4E#4KP=>R2OH+CO2+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! #KP 398 C4H6O4E#5KP=>R2OH+CO2+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! #KP 399 ! Olefin reactions ! addition of H and CH3 on olefins C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 400 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 401 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 402 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 403 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 404 C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 405 DUPLICATE C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 406 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 407 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 408 DUPLICATE C4H8Z+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 409 C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 410 C5H10Z+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 411 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 412 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 413 C5H10Z+R1H=>2C2H4Z+R4CH3 9.6E+0010 0.000 8000.0 ! ADZ 414 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 415 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 416 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 417 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 418 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 419 C3H6Z+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 420 C3H6Z+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 421 C4H8Z+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 422 C4H8Z+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 423 C5H10Z+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 424 C5H10Z+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 425 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 426 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 427 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 428 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 428 C3H6Z+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 428 C4H8Z+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 428 C5H10Z+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 428 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 428 ! retroene reactions C5H10Z=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 428 C6H12Z=>C3H6Y+C3H6Z 8.0E+0012 0.000 56500.0 ! RTZ 429 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 430 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 431 C3H6Z+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 432 C4H8Z+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 433 C5H10Z+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 434 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 435 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 436 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 437 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 438 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 439 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 440 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 441 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 442 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 443 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 444 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 445 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 446 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 447 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 448 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 449 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 450 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 451 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 452 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 453 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 454 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 455 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 456 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 457 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 458 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 459 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 460 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 461 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 462 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 463 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 464 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 465 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 466 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 467 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 468 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 469 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 470 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 471 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 472 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 473 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 474 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 475 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 476 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 477 DUPLICATE ! Metathesis with YH C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 478 C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 479 C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 480 C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 481 C3H6Y+R8CH3OO=>RC3H5Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 482 C3H6Y+R11C2H5=>RC3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 483 C4H8Y+R1H=>RC4H7Y+H2 1.7E+0005 2.500 2510.0 ! MES 484 C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -298.0 ! MES 485 C4H8Y+R3OOH=>RC4H7Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 486 C4H8Y+R4CH3=>RC4H7Y+CH4 2.2E+0000 3.500 5670.0 ! MES 487 C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 488 C4H8Y+R11C2H5=>RC4H7Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 489 C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 490 C4H8Y+B1O=>RC4H7Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 491 ! Addition of .Y on YH RC3H5Y+C4H8Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 492 RC3H5Y+C3H6Y=>R10C2H3V+C4H8Z 6.0E+0009 0.000 11400.0 ! ADY 493 RC4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 494 RC4H7Y+C3H6Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 495 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Z 2.9E+0007 2.000 7700.0 ! MOL 496 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Z 1.8E+0007 2.000 5000.0 ! MOL 497 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 498 C3H7OH+R2OH=>H2O+R2OH+C3H6Z 2.7E+0006 2.000 450.0 ! MOL 499 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Z 5.2E+0006 2.000 -765.0 ! MOL 500 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 501 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 6.0E+0011 0.000 17000.0 ! MOL 502 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 8.0E+0011 0.000 15500.0 ! MOL 503 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 504 C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 3.0E-0001 4.000 8200.0 ! MOL 505 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 4.0E+0011 0.000 9600.0 ! MOL 506 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 507 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 1.6E+0011 0.000 7300.0 ! MOL 508 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 2.9E+0011 0.000 4500.0 ! MOL 509 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 510 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 3.0E+0011 0.000 13500.0 ! MOL 511 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 4.0E+0011 0.000 11000.0 ! MOL 512 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 513 C4H10OL+R1H=>H2+R2OH+C4H8Z 2.9E+0007 2.000 7700.0 ! MOL 514 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Z 2.7E+0007 2.000 5000.0 ! MOL 515 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 9.5E+0006 2.000 7700.0 ! MOL 516 C4H10OL+R2OH=>H2O+R2OH+C4H8Z 2.7E+0006 2.000 450.0 ! MOL 517 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Z 7.8E+0006 2.000 -765.0 ! MOL 518 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 9.0E+0005 2.000 450.0 ! MOL 519 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 6.0E+0011 0.000 17000.0 ! MOL 520 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 1.2E+0012 0.000 15500.0 ! MOL 521 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 2.0E+0011 0.000 17000.0 ! MOL 522 C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 3.0E-0001 4.000 8200.0 ! MOL 523 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 6.0E+0011 0.000 9600.0 ! MOL 524 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 1.0E-0001 4.000 8200.0 ! MOL 525 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 1.6E+0011 0.000 7300.0 ! MOL 526 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 4.4E+0011 0.000 4500.0 ! MOL 527 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 2.0E+0012 0.000 20000.0 ! MOL 528 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 3.0E+0011 0.000 13500.0 ! MOL 529 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 6.0E+0011 0.000 11000.0 ! MOL 530 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 1.0E+0011 0.000 13500.0 ! MOL 531 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 532 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 533 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 534 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 535 DUPLICATE ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 536 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 537 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 538 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 539 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 540 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 541 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 542 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 543 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 544 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 545 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 546 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 547 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 548 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 549 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 550 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 551 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 552 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 553 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 554 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 555 C5H8OAY+R1H=>H2+RC3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 556 C5H8OAY+R2OH=>H2O+RC3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 557 C5H8OAY+R3OOH=>H2O2+RC3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 558 C5H8OAY+R4CH3=>CH4+RC3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 559 C5H8OAY+R11C2H5=>C2H6+RC3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 560 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 561 RC4H7O=>B2CO+R19C3H7 1.8E+0014 0.000 15600.0 ! COR 562 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 563 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 564 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 565 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 566 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 567 RC4H7O3=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 568 RC5H9O3=>C4H8Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 569 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 570 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 571 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 572 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 573 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 574 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 575 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 576 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 577 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 578 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 579 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 580 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 581 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 582 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 583 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 584 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 585 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 586 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 587 DUPLICATE ! Unsaturated ester reactions ! Esters metatesis ! Ester with aldehyde function metathesis ! Ester with ceton function metathesis ! Addition on unsaturated esters ! Carboxylic acid reactions ! Carboxylic acid metathesis ! Carboxylic acid decomposition ! Alkohol ene to dienes C3H6OLY+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 588 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 589 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 590 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 591 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 592 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 593 C4H8OLY+R1H=>H2+HCHO+RC3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 594 C4H8OLY+R2OH=>H2O+HCHO+RC3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 595 C4H8OLY+R3OOH=>H2O2+HCHO+RC3H5Y 6.4E+0003 2.600 12400.0 ! ROH 596 C4H8OLY+R4CH3=>CH4+HCHO+RC3H5Y 1.0E+0011 0.000 7300.0 ! ROH 597 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+RC3H5Y 1.0E+0012 0.000 14550.0 ! ROH 598 C4H8OLY+R11C2H5=>C2H6+HCHO+RC3H5Y 1.5E+0000 3.500 4140.0 ! ROH 599 C5H10OLY+R1H=>H2+HCHO+RC4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 600 C5H10OLY+R2OH=>H2O+HCHO+RC4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 601 C5H10OLY+R3OOH=>H2O2+HCHO+RC4H7Y 6.4E+0003 2.600 12400.0 ! ROH 602 C5H10OLY+R4CH3=>CH4+HCHO+RC4H7Y 1.0E+0011 0.000 7300.0 ! ROH 603 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+RC4H7Y 1.0E+0012 0.000 14550.0 ! ROH 604 C5H10OLY+R11C2H5=>C2H6+HCHO+RC4H7Y 1.5E+0000 3.500 4140.0 ! ROH 605 ! Additions on dienes C4H6Z2+R2OH=>RC3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 606 C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 607 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 608 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 609 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 610 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 611 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 612 C7H12Y2+R1H=>H2+C4H6Z2+RC3H5Y 1.0E+0005 2.500 -1900.0 ! AD 613 C7H12Y2+R2OH=>H2O+C4H6Z2+RC3H5Y 6.0E+0006 2.000 -1520.0 ! AD 614 C7H12Y2+R3OOH=>H2O2+C4H6Z2+RC3H5Y 1.2E+0004 2.600 12400.0 ! AD 615 C7H12Y2+R4CH3=>CH4+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 616 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 617 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+RC3H5Y 3.0E+0000 3.500 4140.0 ! AD 618 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 619 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 620 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 621 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 622 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 623 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 624 ! Diels Alder ! .Y termination RC3H5Y+R1H=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 625 RC3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 626 RC3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 627 RC3H5Y+R4CH3=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 628 RC3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 629 RC3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 630 RC3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 631 RC3H5Y+R11C2H5=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 632 RC4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 633 RC4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 634 RC4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 635 RC4H7Y+R4CH3=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 636 RC4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 637 RC4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 638 RC4H7Y+R8CH3OO=>HCHO+R7CH3O+RC3H5Y 1.0E+0013 0.000 0.0 ! TER 639 RC4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 640 RC3H5Y+RC3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 641 RC3H5Y+RC4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 642 RC4H7Y+RC4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 643 ! 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 !! ! ! ! ! END