*************************************************************************************** * * * REACTION MECHANISM FOR N-OCTANE * * * * GENERATED BY EXGAS * * * * JUNE 1998 * * * *************************************************************************************** ELEMENTS H O C N HE END SPECIES ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3O2H C2H2 C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5O2H CH3COO2H C3H6Y C3H8 C4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C8H18 C6H12Z C5H10Z C8H16Z C7H14Z ! molecules ajoutees pour le mecanisme du benzene C3H2 aC3H4 pC3H4 C4H2 C4H2O C4H4 C6H2 cC4H6 C4H6(12) C4H6-1 C4H6-2 lC6H4 lC6H6 lC6H8 C6H6# C6H8# C6H10# C6H10Y ! Secondary molecules : C3H5OHY C4H9CHO C5H9OHZ C5H8Z2 C3H7CHO C4H7OHZ C6H13CHO C7H13OHZ C7H12Z2 C5H11CHO C6H11OHZ C6H10Z2 C3H5O2HY C3H5CHOY C6H10Y2 C7H12Y2 C4H7O2HY C4H7CHOY C8H14Y2 ! Cyclic primary molecules : C2H4O#3 ! Cyclic secondary molecules : C2H2#3OH4CO C3H2#3OH6COYZ C6H10#ZOOY C4H#3OH10COYCOOH C3H#3OH8COYCOOH C6H#3OH14COYCOOH C5H#3OH12COYCOOH C7H12#ZZ2 C9H16#ZZ2 C8H14#ZZ2 ! Free radicals : R1H R2OH R3O2H R4CH3 R5CHO R6CH2OH R7CH3O R8CH3OO R9C2H R10C2H3V R11C2H5 R12CHCOZ R13CH2CHO R14CH3CO R15C2H5O R16C2H4O2H R17C2H5OO R18CH3COOO R19C3H7 R20C4H9 R21C8H17 R22C5H11 R23C8H17 R24C6H13 R25C8H17 R26C7H15 R27C8H17 R28C5H11 R29C6H13 R30C6H13 R31C7H15 R32C7H15 R33C7H15 ! Free radicals ajoutes pour le mecansime du benzene C3H3 tC3H5 sC3H5 nC4H3 iC4H3 nC4H5 iC4H5 lC6H5 lC6H7 lC6H9 C6H4# C6H5# C6H7# C6H9Z# ! lumped Free radicals : .C3H5Y .C4H7Y .COC2H5 .COC4H9 .COC3H7 .COC6H13 .COC5H11 .COOOC2H5 .COOOC4H9 .COOOC3H7 .COOOC6H13 .COOOC5H11 ! lumped Cyclic free radicals : N2 HE END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 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 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 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 1000.00 1 2.91430E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.52827E+04 7.43680E+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 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+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 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3O2H C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2 C 2H 2O 0 G 0300.00 5000.00 1000.00 1 3.00338E+00 7.58476E-03 -3.11008E-06 5.64312E-10 -3.79570E-14 2 2.62468E+04 5.29247E+00 2.54593E+00 1.14007E-02 -7.07123E-06 3 -6.00363E-10 1.71894E-12 2.60564E+04 6.56609E+00 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1000.00 1 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.63749E+03 1.97729E+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 1000.00 1 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.10714E+04 1.96366E+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 0C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.05869E+02 0.10794E-01 -0.03646E-04 0.05413E-08 -0.02897E-12 2 -0.02265E+06 -0.06013E+02 -5.97842E+01 4.89059E-01 -1.27143E-03 3 1.42135E-06 -5.67547E-10 -1.52478E+04 2.71669E+02 4 !coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.10498E+04 -3.61961E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5O2H C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.34663E+04 -1.74646E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COO2H C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.39851E+04 -9.71105E+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 .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -.27056152E+03 -.24723434E+01 .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 .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 !C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 ! .82167263E+01 .75165699E-02 -.28333620E-05 .48376197E-09 -.31125981E-13 2 ! .53914359E+05 -.19323837E+02 .45411844E+01 .16946664E-01 -.58588685E-05 3 !-.70578716E-08 .47811238E-11 .54806316E+05-.54062080E+00 4 !C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 ! .74600129E+01 .13268776E-01 -.48047741E-05 .79804358E-09 -.50392033E-13 2 ! .33450691E+05 -.13594856E+02 .18884374E+01 .27130427E-01 -.11816426E-04 3 !-.46318047E-08 .40962659E-11 .34956789E+05 .15309685E+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 0.93001947E+01 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -0.46649707E+04-0.24260300E+02-0.25869742E+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 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHO 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 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 !CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 ! .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 ! -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 ! -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 !CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 ! .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 ! -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 ! .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 !CH3COCHO 0C 3H 4O 2 G 0300.00 5000.00 1000.00 1 ! .89256687E+01 .13401341E-01 -.45334914E-05 .71644690E-09 -.43629983E-13 2 ! -.36391773E+05 -.23305817E+02 .36583393E+01 .17818777E-01 .12335082E-04 3 ! -.25004601E-07 .96781515E-11 -.34470117E+05 .63711262E+01 4 !CH3COCH2OH 0C 3H 6O 2 G 0300.00 5000.00 1000.00 1 ! .18422323E+02 .15847507E-02 .22200786E-05 -.75747592E-09 .68857395E-13 2 ! -.52232094E+05 -.69094208E+02 .29494412E+01 .29086677E-01 -.10206494E-04 3 ! -.26419480E-09 .92838457E-13 -.46496102E+05 .16329613E+02 4 !CH3COCOCH3 0C 4H 6O 2 G 0300.00 5000.00 1000.00 1 ! .10088178E+02 .20814884E-01 -.72801195E-05 .11796960E-08 -.73203515E-13 2 ! -.44156449E+05 -.21426254E+02 .20524170E+01 .39215170E-01 -.16422011E-04 3 ! -.39475361E-08 .38206075E-11 -.41770484E+05 .20989098E+02 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 3.90412E+03 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 4 R3O2H C 0H 1O 2 G 0300.00 5000.00 1000.00 1 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 -2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1000.00 1 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 4.39893E+00 1.53560E-03 -1.99211E-07 1.43007E-11 -4.51357E-16 2 1.46590E+03 1.23461E+00 2.96884E+00 5.16190E-03 -6.79642E-06 3 7.15025E-09 -2.73201E-12 2.04422E+03 9.08982E+00 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 -5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2H C 2H 1O 0 G 0300.00 5000.00 1000.00 1 6.02264E+00 8.77475E-04 -8.67941E-08 3.67081E-12 1.93550E-17 2 6.20557E+04 -9.36163E+00 1.89603E+00 1.61116E-02 -1.74770E-05 3 5.93645E-09 3.50654E-13 6.28086E+04 1.05397E+01 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOZ C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.05976E+02 0.08131E-01 -0.02744E-04 0.04070E-08 -0.02176E-12 2 0.04903E+04 -0.05045E+02 -5.49040E+01 4.51253E-01 -1.17037E-03 3 1.30375E-06 -5.19201E-10 7.54530E+03 2.51103E+02 4 !coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 -5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 -8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4O2H C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 -1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.13253E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.98659E+03 -3.29488E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 1.10774E+01 6.59595E-03 -1.40685E-06 1.55610E-10 -7.22472E-15 2 -1.93998E+04 -2.93379E+01 -1.25738E+00 4.04124E-02 -3.66489E-05 3 1.70556E-08 -3.15366E-12 -1.58216E+04 3.48253E+01 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.90850E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.72711E+03 2.41566E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.04485E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.52642E+03 -9.13080E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 C3H6Y C 3H 6O 0 G 0300.00 5000.00 1000.00 1 5.00265E+00 1.76390E-02 -6.22663E-06 1.01514E-09 -6.32360E-14 2 -2.70562E+02 -2.47234E+00 5.55983E-01 2.70915E-02 -1.07521E-05 3 -9.75392E-10 1.43147E-12 1.15702E+03 2.13442E+01 4 C3H8 C 3H 8O 0 G 0300.00 5000.00 1000.00 1 5.46388E+00 2.21606E-02 -7.72963E-06 1.24955E-09 -7.73776E-14 2 -1.56294E+04 -6.23092E+00 -3.18319E-01 3.47464E-02 -1.28850E-05 3 -3.50570E-09 3.01654E-12 -1.38516E+04 2.45146E+01 4 C4H10 C 4H 10O 0 G 0300.00 5000.00 1000.00 1 7.71333E+00 2.77676E-02 -9.61563E-06 1.54561E-09 -9.52813E-14 2 -1.94252E+04 -1.62625E+01 5.99796E-02 4.40056E-02 -1.55321E-05 3 -5.28063E-09 4.04421E-12 -1.70400E+04 2.45658E+01 4 C2H5CHO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 7.00923E+00 1.80165E-02 -6.23156E-06 1.00111E-09 -6.17084E-14 2 -2.56908E+04 -9.54021E+00 2.78861E+00 2.57043E-02 -6.85618E-06 3 -4.35448E-09 2.43940E-12 -2.42672E+04 1.33993E+01 4 C3H7OH C 3H 8O 1 G 0300.00 5000.00 1000.00 1 7.16747E+00 2.24666E-02 -7.62924E-06 1.20972E-09 -7.38841E-14 2 -3.46868E+04 -9.53936E+00 1.23507E+00 3.44533E-02 -1.05891E-05 3 -5.48568E-09 3.51470E-12 -3.28049E+04 2.22681E+01 4 C2H6CO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.99760E+00 1.96791E-02 -7.01546E-06 1.15136E-09 -7.20354E-14 2 -2.93627E+04 -5.52548E+00 1.45778E+00 2.80637E-02 -9.02185E-06 3 -2.45367E-09 1.67302E-12 -2.77941E+04 1.92185E+01 4 C3H8CO C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.78889E+00 2.41740E-02 -8.34464E-06 1.33766E-09 -8.22718E-14 2 -3.30184E+04 -1.78195E+01 2.73165E+00 3.58154E-02 -1.10850E-05 3 -4.45162E-09 2.84359E-12 -3.10062E+04 1.49496E+01 4 C8H18 C 8H 18O 0 G 0300.00 5000.00 1000.00 1 1.37096E+01 5.48588E-02 -1.93491E-05 3.15361E-09 -1.96460E-13 2 -3.26026E+04 -4.01191E+01 8.28323E-01 8.04668E-02 -1.76104E-05 3 -2.56094E-08 1.40712E-11 -2.87677E+04 2.84049E+01 4 C6H12Z C 6H 12O 0 G 0300.00 5000.00 1000.00 1 9.34166E+00 3.83481E-02 -1.37169E-05 2.25582E-09 -1.41304E-13 2 -1.00855E+04 -1.92090E+01 2.53267E-01 5.81443E-02 -1.64643E-05 3 -1.50795E-08 9.21032E-12 -7.51592E+03 2.85895E+01 4 C5H10Z C 5H 10O 0 G 0300.00 5000.00 1000.00 1 7.23274E+00 3.25963E-02 -1.17906E-05 1.95661E-09 -1.23459E-13 2 -6.53221E+03 -9.86727E+00 1.60005E-01 4.82742E-02 -1.40531E-05 3 -1.19541E-08 7.42745E-12 -4.57675E+03 2.71920E+01 4 C8H16Z C 8H 16O 0 G 0300.00 5000.00 1000.00 1 1.33328E+01 5.02623E-02 -1.78168E-05 2.91357E-09 -1.81899E-13 2 -1.71016E+04 -3.66302E+01 7.23789E-02 8.04503E-02 -2.74873E-05 3 -1.51126E-08 1.05682E-11 -1.33552E+04 3.29378E+01 4 C7H14Z C 7H 14O 0 G 0300.00 5000.00 1000.00 1 1.13867E+01 4.42145E-02 -1.57120E-05 2.57149E-09 -1.60503E-13 2 -1.36130E+04 -2.81944E+01 2.04441E-01 6.90021E-02 -2.12527E-05 3 -1.58288E-08 1.01515E-11 -1.04399E+04 3.05883E+01 4 C3H5OHY C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H9CHO C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H9OHZ C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H8Z2 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H7CHO C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7OHZ C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H6Z2 C 4H 6O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H13CHO C 7H 14O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C7H13OHZ C 7H 14O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C7H12Z2 C 7H 12O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H11CHO C 6H 12O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H11OHZ C 6H 12O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H10Z2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5O2HY C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.74693017E+01 0.21226216E-01-0.76319347E-05 0.12628737E-08-0.79619796E-13 2 -0.95124512E+04-0.71636124E+01 0.11990104E+01 0.42250931E-01-0.28527502E-04 3 0.65704460E-08 0.73071985E-12-0.82782891E+04 0.23601318E+02 4 C3H5CHOY C 4H 6O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H10Y2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C7H12Y2 C 7H 12O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 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DONNEES THERMODYNAMIQUES SUPPLEMENTAIRES ! ! 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.32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 C4H6-1 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.83276472E+01 0.16502315E-01-0.56312797E-05 0.89907620E-09-0.55341236E-13 2 0.16017064E+05-0.18720215E+02 0.14775175E+01 0.33041432E-01-0.18198547E-04 3 0.32913221E-08 0.41783853E-12 0.18094027E+05 0.17427605E+02 4 C4H6-2 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.86370583E+01 0.15536721E-01-0.51298857E-05 0.80030371E-09-0.48487784E-13 2 0.13426500E+05-0.21647087E+02 0.19484946E+01 0.28219169E-01-0.11815486E-04 3 0.11804417E-08 0.25265242E-12 0.15847110E+05 0.15014225E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHO 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 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 !CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 ! .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 ! -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 ! -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 !CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 ! .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 ! -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 ! .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 !CH3COCHO 0C 3H 4O 2 G 0300.00 5000.00 1000.00 1 ! .89256687E+01 .13401341E-01 -.45334914E-05 .71644690E-09 -.43629983E-13 2 ! -.36391773E+05 -.23305817E+02 .36583393E+01 .17818777E-01 .12335082E-04 3 ! -.25004601E-07 .96781515E-11 -.34470117E+05 .63711262E+01 4 !CH3COCH2OH 0C 3H 6O 2 G 0300.00 5000.00 1000.00 1 ! .18422323E+02 .15847507E-02 .22200786E-05 -.75747592E-09 .68857395E-13 2 ! -.52232094E+05 -.69094208E+02 .29494412E+01 .29086677E-01 -.10206494E-04 3 ! -.26419480E-09 .92838457E-13 -.46496102E+05 .16329613E+02 4 !CH3COCOCH3 0C 4H 6O 2 G 0300.00 5000.00 1000.00 1 ! .10088178E+02 .20814884E-01 -.72801195E-05 .11796960E-08 -.73203515E-13 2 ! -.44156449E+05 -.21426254E+02 .20524170E+01 .39215170E-01 -.16422011E-04 3 ! -.39475361E-08 .38206075E-11 -.41770484E+05 .20989098E+02 4 C4H C 4H 1O 0 G 0300.00 5000.00 1000.00 1 0.95504179E+01 0.32842881E-02-0.74866745E-06 0.87926083E-10-0.43105558E-14 2 0.90194625E+05-0.24333336E+02 0.34178655E+01 0.25226843E-01-0.25705393E-04 3 0.99347019E-08-0.70932772E-12 0.91354117E+05 0.54586411E+01 4 iC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 1.13140900E+01 5.01441400E-03-5.35044500E-07-2.82530900E-10 5.40327900E-14 2 5.18121100E+04-3.06243400E+01 6.54579900E+00 1.24247700E-02 5.60322600E-07 3 -5.63114100E-09 1.66521800E-12 5.35250300E+04-4.26408200E+00 4 nC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 0.81544113E+01 0.84533300E-02-0.22554141E-05 0.30141167E-09-0.16387794E-13 2 0.62419848E+05-0.15504528E+02 0.13556120E+01 0.32820366E-01-0.35109366E-04 3 0.20636321E-07-0.50605436E-11 0.63911547E+05 0.18002588E+02 4 iC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10582259E+02 0.10720760E-01-0.28693153E-05 0.38276077E-09-0.20698814E-13 2 0.36222949E+05-0.30770428E+02 0.17348084E+00 0.38783338E-01-0.32141885E-04 3 0.15195662E-07-0.32187031E-11 0.41294340E+05 0.23566441E+02 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 C4H10 C 4H 10O 0 G 0300.00 5000.00 1000.00 1 7.73722E+00 2.78642E-02 -9.68415E-06 1.56140E-09 -9.65035E-14 2 -2.04576E+04 -1.83395E+01 -6.71404E-01 4.68637E-02 -1.89795E-05 3 -3.73561E-09 3.88791E-12 -1.79230E+04 2.61629E+01 4 C6H2 C 6H 2O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H6 C 6H 6O 0 G 0300.00 5000.00 1000.00 1 1.30354E+01 1.84558E-02 -6.50404E-06 1.05888E-09 -6.58829E-14 2 3.66930E+04 -4.21936E+01 -1.37336E+00 5.44308E-02 -3.01877E-05 3 -1.98465E-09 5.08363E-12 4.07399E+04 3.29330E+01 4 lC6H8 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.146938e+02 0.204192e-01 -0.67686e-05 0.10586e-08 -0.642339e-13 2 0.135930e+05 -0.522098e+02 -0.17798e+01 0.66552e-01 -0.4775385e-04 3 0.114158e-12 0.889272e-12 0.17882e+05 0.32255e+02 4 products C 6H 3O 1 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H4# C 6H 4O 0 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H10# C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11050500E+02 0.32594997E-01-0.12011771E-04 0.20231115E-08-0.12917893E-12 2 -0.67873379E+04-0.38301155E+02-0.64386005E+01 0.77518739E-01-0.48530113E-04 3 0.97841397E-08 0.11553521E-11-0.17844912E+04 0.52936558E+02 4 C6H8# C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C2H5CHO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 7.00923E+00 1.80165E-02 -6.23156E-06 1.00111E-09 -6.17084E-14 2 -2.56908E+04 -9.54021E+00 2.78861E+00 2.57043E-02 -6.85618E-06 3 -4.35448E-09 2.43940E-12 -2.42672E+04 1.33993E+01 4 C2H6CO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.99760E+00 1.96791E-02 -7.01546E-06 1.15136E-09 -7.20354E-14 2 -2.93627E+04 -5.52548E+00 1.45778E+00 2.80637E-02 -9.02185E-06 3 -2.45367E-09 1.67302E-12 -2.77941E+04 1.92185E+01 4 C3H8CO C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.78889E+00 2.41740E-02 -8.34464E-06 1.33766E-09 -8.22718E-14 2 -3.30184E+04 -1.78195E+01 2.73165E+00 3.58154E-02 -1.10850E-05 3 -4.45162E-09 2.84359E-12 -3.10062E+04 1.49496E+01 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 sC3H5 H 5C 3 0 0G 300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 tC3H5 H 5C 3 0 0G 300.00 4000.00 1000.00 1 .72541046E+01 .99584209E-02 -.24557530E-05 .30540118E-09 -.15559321E-13 2 .27536686E+05 -.12778450E+02 .12173898E+01 .24343655E-01 -.17027147E-04 3 .90219592E-08 -.24957287E-11 .29554811E+05 .19536684E+02 4 .C3H5Y H 5C 3 0 0G 300.00 4000.00 1000.00 1 0.83240976E+01 0.99795023E-02-0.26202597E-05 0.34611722E-09-0.18670603E-13 2 0.15838413E+05-0.21291725E+02-0.71323484E+00 0.34044743E-01-0.28072202E-04 3 0.13918618E-07-0.31699231E-11 0.18564232E+05 0.26060329E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H9 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14508e+02 0.24775e-01 -0.80467e-05 0.12386e-08 -0.74237e-13 2 0.31903e+04 -0.48266e+02 -0.80809e+00 0.60717e-01 -0.34400e-04 3 0.59037e-08 0.96824e-12 0.79454e+04 0.32955e+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15801908E+02 0.12156577E-01-0.34783882E-05 0.48832310E-09-0.27425263E-13 2 0.42795688E+05-0.64239487E+02-0.12409741E+01 0.58695052E-01-0.38855585E-04 3 0.17310038E-08 0.46008601E-11 0.47125402E+05 0.23067396E+02 4 C6H7# C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.16631279E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.21558750E+05 0.26926006E+02 4 C6H9Z# C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.31776328E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.86383809E+04 0.50731293E+02 4 C6H10Y 0C 6H 10O 0G 0300.00 5000.00 1000.00 1 0.15126819E+02 0.24644226E-01-0.81095886E-05 0.12627700E-08-0.76439804E-13 2 -0.19446094E+03-0.53499931E+02-0.80363828E+00 0.64760655E-01-0.37935730E-04 3 0.40632662E-08 0.27403826E-11 0.43563398E+04 0.29702713E+02 4 END REACTIONS !********************************************************************* ! ! PRIMARY REACTIONS ! !********************************************************************* ! unimolecular initiations : C8H18=>R20C4H9+R20C4H9 1.8E+16 0.0 82827.0 ! UI 1 KB C8H18=>R19C3H7+R22C5H11 2.9E+16 0.0 84135.7 ! UI 2 KB C8H18=>R11C2H5+R24C6H13 2.3E+16 0.0 84560.9 ! UI 3 KB C8H18=>R4CH3+R26C7H15 5.2E+16 0.0 86985.8 ! UI 4 KB ! bimolecular initiations : C8H18+O2=>R3O2H+R21C8H17 4.0E+12 0.0 48000.0 ! BI 5 CN C8H18+O2=>R3O2H+R23C8H17 4.0E+12 0.0 48000.0 ! BI 6 CN C8H18+O2=>R3O2H+R25C8H17 4.0E+12 0.0 48000.0 ! BI 7 CN C8H18+O2=>R3O2H+R27C8H17 2.5E+13 0.0 49000.0 ! BI 8 CN ! additions : ! additions with oxygen: ! isomerisations : R21C8H17=R27C8H17 1.6E+11 0.0 14500.0 ! IS 9 KB R21C8H17=R25C8H17 6.2E+11 0.0 17300.0 ! IS 10 KB R22C5H11=R28C5H11 6.2E+11 0.0 17300.0 ! IS 11 KB R23C8H17=R25C8H17 1.1E+11 0.0 12000.0 ! IS 12 KB R23C8H17=R27C8H17 2.7E+10 0.0 19900.0 ! IS 13 KB R24C6H13=R29C6H13 6.2E+11 0.0 17300.0 ! IS 14 KB R24C6H13=R30C6H13 1.1E+11 0.0 12000.0 ! IS 15 KB R25C8H17=R27C8H17 4.7E+09 0.0 23400.0 ! IS 16 KB R26C7H15=R31C7H15 6.2E+11 0.0 17300.0 ! IS 17 KB R26C7H15=R32C7H15 1.1E+11 0.0 12000.0 ! IS 18 KB R26C7H15=R33C7H15 1.8E+10 0.0 17400.0 ! IS 19 KB R32C7H15=R33C7H15 6.2E+11 0.0 17300.0 ! IS 20 KB ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+13 0.0 31000.0 ! DE 21 CN R19C3H7=>R1H+C3H6Y 3.0E+13 0.0 38000.0 ! BAULCH reaction ajoutee ***** R20C4H9=>R11C2H5+C2H4Z 2.0E+13 0.0 28700.0 ! DE 22 CW R21C8H17=>R11C2H5+C6H12Z 2.0E+13 0.0 28700.0 ! DE 23 CW R21C8H17=>R19C3H7+C5H10Z 2.0E+13 0.0 28700.0 ! DE 24 CW R22C5H11=>R19C3H7+C2H4Z 2.0E+13 0.0 28700.0 ! DE 25 CW R23C8H17=>R20C4H9+C4H8Y 2.0E+13 0.0 28700.0 ! DE 26 CW R23C8H17=>R4CH3+C7H14Z 2.0E+13 0.0 31000.0 ! DE 27 CN R24C6H13=>R20C4H9+C2H4Z 2.0E+13 0.0 28700.0 ! DE 28 CW R25C8H17=>R22C5H11+C3H6Y 2.0E+13 0.0 28700.0 ! DE 29 CW R26C7H15=>R22C5H11+C2H4Z 2.0E+13 0.0 28700.0 ! DE 30 CW R27C8H17=>R24C6H13+C2H4Z 2.0E+13 0.0 28700.0 ! DE 31 CW R28C5H11=>R11C2H5+C3H6Y 2.0E+13 0.0 28700.0 ! DE 32 CW R29C6H13=>R11C2H5+C4H8Y 2.0E+13 0.0 28700.0 ! DE 33 CW R29C6H13=>R4CH3+C5H10Z 2.0E+13 0.0 31000.0 ! DE 34 CN R30C6H13=>R19C3H7+C3H6Y 2.0E+13 0.0 28700.0 ! DE 35 CW R31C7H15=>R11C2H5+C5H10Z 4.0E+13 0.0 28700.0 ! DE 36 CW R32C7H15=>R19C3H7+C4H8Y 2.0E+13 0.0 28700.0 ! DE 37 CW R32C7H15=>R4CH3+C6H12Z 2.0E+13 0.0 31000.0 ! DE 38 CN R33C7H15=>R20C4H9+C3H6Y 2.0E+13 0.0 28700.0 ! DE 39 CW ! decomposition to o-rings : ! oxidations : R21C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 40 CN DUPLICATE R21C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 41 CN DUPLICATE R23C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 42 CN DUPLICATE R23C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 43 CN DUPLICATE R25C8H17+O2=>C8H16Z+R3O2H 6.9E+11 0.0 5000.0 ! OX 44 CN DUPLICATE R25C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 45 CN DUPLICATE R27C8H17+O2=>C8H16Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 46 CN ! metathesis : B1O+C8H18=>R2OH+R21C8H17 5.2E+13 0.0 5200.0 ! ME 47 CW B1O+C8H18=>R2OH+R23C8H17 5.2E+13 0.0 5200.0 ! ME 48 CW B1O+C8H18=>R2OH+R25C8H17 5.2E+13 0.0 5200.0 ! ME 49 CW B1O+C8H18=>R2OH+R27C8H17 1.0E+14 0.0 7850.0 ! ME 50 CW C8H18+R1H=>H2+R21C8H17 1.8E+07 2.0 5000.0 ! ME 51 CW C8H18+R1H=>H2+R23C8H17 1.8E+07 2.0 5000.0 ! ME 52 CW C8H18+R1H=>H2+R25C8H17 1.8E+07 2.0 5000.0 ! ME 53 CW C8H18+R1H=>H2+R27C8H17 5.6E+07 2.0 7700.0 ! ME 54 CW C8H18+R2OH=>H2O+R21C8H17 5.2E+06 2.0 -765.0 ! ME 55 CW C8H18+R2OH=>H2O+R23C8H17 5.2E+06 2.0 -765.0 ! ME 56 CW C8H18+R2OH=>H2O+R25C8H17 5.2E+06 2.0 -765.0 ! ME 57 CW C8H18+R2OH=>H2O+R27C8H17 5.4E+06 2.0 450.0 ! ME 58 CW C8H18+R3O2H=>H2O2+R21C8H17 8.0E+11 0.0 15500.0 ! ME 59 CN C8H18+R3O2H=>H2O2+R23C8H17 8.0E+11 0.0 15500.0 ! ME 60 CN C8H18+R3O2H=>H2O2+R25C8H17 8.0E+11 0.0 15500.0 ! ME 61 CN C8H18+R3O2H=>H2O2+R27C8H17 1.2E+12 0.0 17000.0 ! ME 62 CN C8H18+R4CH3=>CH4+R21C8H17 4.0E+11 0.0 9600.0 ! ME 63 CN C8H18+R4CH3=>CH4+R23C8H17 4.0E+11 0.0 9600.0 ! ME 64 CN C8H18+R4CH3=>CH4+R25C8H17 4.0E+11 0.0 9600.0 ! ME 65 CN C8H18+R4CH3=>CH4+R27C8H17 6.0E-01 4.0 8200.0 ! ME 66 CN C8H18+R5CHO=>HCHO+R21C8H17 2.2E+07 1.9 17000.0 ! ME 67 CN C8H18+R5CHO=>HCHO+R23C8H17 2.2E+07 1.9 17000.0 ! ME 68 CN C8H18+R5CHO=>HCHO+R25C8H17 2.2E+07 1.9 17000.0 ! ME 69 CN C8H18+R5CHO=>HCHO+R27C8H17 2.0E+05 2.5 18500.0 ! ME 70 CN C8H18+R6CH2OH=>CH3OH+R21C8H17 1.2E+02 3.0 12000.0 ! ME 71 CN C8H18+R6CH2OH=>CH3OH+R23C8H17 1.2E+02 3.0 12000.0 ! ME 72 CN C8H18+R6CH2OH=>CH3OH+R25C8H17 1.2E+02 3.0 12000.0 ! ME 73 CN C8H18+R6CH2OH=>CH3OH+R27C8H17 2.0E+02 3.0 14000.0 ! ME 74 CN C8H18+R7CH3O=>CH3OH+R21C8H17 2.9E+11 0.0 4500.0 ! ME 75 CN C8H18+R7CH3O=>CH3OH+R23C8H17 2.9E+11 0.0 4500.0 ! ME 76 CN C8H18+R7CH3O=>CH3OH+R25C8H17 2.9E+11 0.0 4500.0 ! ME 77 CN C8H18+R7CH3O=>CH3OH+R27C8H17 3.2E+11 0.0 7300.0 ! ME 78 CN C8H18+R8CH3OO=>CH3O2H+R21C8H17 6.0E+12 0.0 17500.0 ! ME 79 CN C8H18+R8CH3OO=>CH3O2H+R23C8H17 6.0E+12 0.0 17500.0 ! ME 80 CN C8H18+R8CH3OO=>CH3O2H+R25C8H17 6.0E+12 0.0 17500.0 ! ME 81 CN C8H18+R8CH3OO=>CH3O2H+R27C8H17 1.2E+13 0.0 20000.0 ! ME 82 CN C8H18+R11C2H5=>C2H6+R21C8H17 4.0E+11 0.0 11000.0 ! ME 83 CN C8H18+R11C2H5=>C2H6+R23C8H17 4.0E+11 0.0 11000.0 ! ME 84 CN C8H18+R11C2H5=>C2H6+R25C8H17 4.0E+11 0.0 11000.0 ! ME 85 CN C8H18+R11C2H5=>C2H6+R27C8H17 6.0E+11 0.0 13500.0 ! ME 86 CR ! combinations : ! dismutations : !********************************************************************* ! ! SECONDARY MECHANISM ! !********************************************************************* ! Hydroperoxide decomposition ! Reactions rajoutees par rapport au mecanisme exgas !*****C3H5O2HY=>R2OH+HCHO+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 393 ***** C4H7O2HY=>R2OH+CH3CHO+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 394 ***** ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition ! Aldohydroperoxide decomposition ! Hydroperoxy ring decomposition ! Alcane reactions C3H8+R1H=>H2+R4CH3+C2H4Z 8.9E+06 2.0 5000.0 ! ALC 99 C3H8+R2OH=>H2O+R4CH3+C2H4Z 2.6E+06 2.0 -765.0 ! ALC 100 C3H8+R3O2H=>H2O2+R4CH3+C2H4Z 4.0E+11 0.0 15500.0 ! ALC 101 C3H8+R4CH3=>CH4+R4CH3+C2H4Z 2.0E+11 0.0 9600.0 ! ALC 102 C3H8+R11C2H5=>C2H6+R4CH3+C2H4Z 2.0E+11 0.0 11000.0 ! ALC 103 !2 secondaires pour C3H8 au lieu de 6 par EXGAS C4H10+R1H=>H2+R11C2H5+C2H4Z 2.7E+07 2.0 5000.0 ! ALC 104 C4H10+R2OH=>H2O+R11C2H5+C2H4Z 7.8E+06 2.0 -765.0 ! ALC 105 C4H10+R3O2H=>H2O2+R11C2H5+C2H4Z 1.2E+12 0.0 15500.0 ! ALC 106 C4H10+R4CH3=>CH4+R11C2H5+C2H4Z 6.0E+11 0.0 9600.0 ! ALC 107 C4H10+R11C2H5=>C2H6+R11C2H5+C2H4Z 6.0E+11 0.0 11000.0 ! ALC 108 ! O-ring decomposition C2H2#3OH4CO+R1H=>H2+CH2COZ+R4CH3 2.7E+07 2.0 5000.0 ! DOR 109 C2H2#3OH4CO+R2OH=>H2O+CH2COZ+R4CH3 7.8E+06 2.0 -765.0 ! DOR 110 C2H2#3OH4CO+R3O2H=>H2O2+CH2COZ+R4CH3 1.2E+12 0.0 15500.0 ! DOR 111 C2H2#3OH4CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E+11 0.0 9600.0 ! DOR 112 C2H2#3OH4CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+11 0.0 11000.0 ! DOR 113 C3H2#3OH6COYZ+R1H=>H2+CH2COZ+R11C2H5 2.7E+07 2.0 5000.0 ! DOR 114 C3H2#3OH6COYZ+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+06 2.0 -765.0 ! DOR 115 C3H2#3OH6COYZ+R3O2H=>H2O2+CH2COZ+R11C2H5 1.2E+12 0.0 15500.0 ! DOR 116 C3H2#3OH6COYZ+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+11 0.0 9600.0 ! DOR 117 C3H2#3OH6COYZ+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+11 0.0 11000.0 ! DOR 118 C4H#3OH10COYCOOH+R1H=>H2+CH2COZ+R11C2H5+C2H4Z 2.7E+07 2.0 5000.0 ! DOR 119 C4H#3OH10COYCOOH+R2OH=>H2O+CH2COZ+R11C2H5+C2H4Z 7.8E+06 2.0 -765.0 ! DOR 120 C4H#3OH10COYCOOH+R3O2H=>H2O2+CH2COZ+R11C2H5+C2H4Z 1.2E+12 0.0 15500.0 ! DOR 121 C4H#3OH10COYCOOH+R4CH3=>CH4+CH2COZ+R11C2H5+C2H4Z 6.0E+11 0.0 9600.0 ! DOR 122 C4H#3OH10COYCOOH+R11C2H5=>C2H6+CH2COZ+R11C2H5+C2H4Z 6.0E+11 0.0 11000.0 ! DOR 123 C3H#3OH8COYCOOH+R1H=>H2+CH2COZ+R4CH3+C2H4Z 2.7E+07 2.0 5000.0 ! DOR 124 C3H#3OH8COYCOOH+R2OH=>H2O+CH2COZ+R4CH3+C2H4Z 7.8E+06 2.0 -765.0 ! DOR 125 C3H#3OH8COYCOOH+R3O2H=>H2O2+CH2COZ+R4CH3+C2H4Z 1.2E+12 0.0 15500.0 ! DOR 126 C3H#3OH8COYCOOH+R4CH3=>CH4+CH2COZ+R4CH3+C2H4Z 6.0E+11 0.0 9600.0 ! DOR 127 C3H#3OH8COYCOOH+R11C2H5=>C2H6+CH2COZ+R4CH3+C2H4Z 6.0E+11 0.0 11000.0 ! DOR 128 C6H#3OH14COYCOOH+R1H=>H2+CH2COZ+R11C2H5+2C2H4Z 2.7E+07 2.0 5000.0 ! DOR 129 C6H#3OH14COYCOOH+R2OH=>H2O+CH2COZ+R11C2H5+2C2H4Z 7.8E+06 2.0 -765.0 ! DOR 130 C6H#3OH14COYCOOH+R3O2H=>H2O2+CH2COZ+R11C2H5+2C2H4Z 1.2E+12 0.0 15500.0 ! DOR 131 C6H#3OH14COYCOOH+R4CH3=>CH4+CH2COZ+R11C2H5+2C2H4Z 6.0E+11 0.0 9600.0 ! DOR 132 C6H#3OH14COYCOOH+R11C2H5=>C2H6+CH2COZ+R11C2H5+2C2H4Z 6.0E+11 0.0 11000.0 ! DOR 133 C5H#3OH12COYCOOH+R1H=>H2+CH2COZ+R4CH3+2C2H4Z 2.7E+07 2.0 5000.0 ! DOR 134 C5H#3OH12COYCOOH+R2OH=>H2O+CH2COZ+R4CH3+2C2H4Z 7.8E+06 2.0 -765.0 ! DOR 135 C5H#3OH12COYCOOH+R3O2H=>H2O2+CH2COZ+R4CH3+2C2H4Z 1.2E+12 0.0 15500.0 ! DOR 136 C5H#3OH12COYCOOH+R4CH3=>CH4+CH2COZ+R4CH3+2C2H4Z 6.0E+11 0.0 9600.0 ! DOR 137 C5H#3OH12COYCOOH+R11C2H5=>C2H6+CH2COZ+R4CH3+2C2H4Z 6.0E+11 0.0 11000.0 ! DOR 138 ! Metatheses of oxiranes and furanes ! decompositions of cyclo-ether radicals ! Addition of oxygen on cyclo-ether radicals ! Isomerization of peroxy-radicals !Addition of oxygen on cyclo-peroxy radicals ! Formation of cyclo-ether ketohydroperoxydes ! Decomposition of cyclo-ether ketohydroperoxydes ! Olefin reactions to product products of the base or to propene !C3H6Y+R1H=>C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 206 !C3H6Y+R4CH3=>C2H4Z+R11C2H5 9.6E+10 0.0 8000.0 ! ROL 207 C4H8Y+R1H=>C2H4Z+R11C2H5 7.2E+12 0.0 2900.0 ! ROL 208 C4H8Y+R1H=>C3H6Y+R4CH3 7.2E+12 0.0 1300.0 ! ROL 208' C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+10 0.0 8000.0 ! ROL 209 C7H14Z+R1H=>3C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 210 C7H14Z+R1H=>C3H6Y+R11C2H5+C2H4Z 7.2E+12 0.0 1300.0 ! ROL 210' C7H14Z+R4CH3=>C3H6Y+R4CH3+2C2H4Z 9.6E+10 0.0 8000.0 ! ROL 211 C7H14Z+R4CH3=>C4H8Y+R11C2H5+C2H4Z 1.7E+11 0.0 7400.0 ! ROL 211 C6H12Z+R1H=>2C2H4Z+R11C2H5 7.2E+12 0.0 2900.0 ! ROL 212 C6H12Z+R1H=>C3H6Y+R4CH3+C2H4Z 7.2E+12 0.0 1300.0 ! ROL 212' C6H12Z+R4CH3=>C3H6Y+R11C2H5+C2H4Z 9.6E+10 0.0 8000.0 ! ROL 213 C6H12Z+R4CH3=>C4H8Y+R4CH3+C2H4Z 1.7E+11 0.0 7400.0 ! ROL 213 C5H10Z+R1H=>2C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 218 C5H10Z+R1H=>C3H6Y+R11C2H5 7.2E+12 0.0 1300.0 ! ROL 218' C5H10Z+R4CH3=>C3H6Y+R4CH3+C2H4Z 9.6E+10 0.0 8000.0 ! ROL 219 C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+11 0.0 7400.0 ! ROL 219 C8H16Z+R1H=>3C2H4Z+R11C2H5 7.2E+12 0.0 2900.0 ! ROL 216 C8H16Z+R1H=>C3H6Y+R4CH3+2C2H4Z 7.2E+12 0.0 1300.0 ! ROL 216' C8H16Z+R4CH3=>C3H6Y+R11C2H5+2C2H4Z 9.6E+10 0.0 8000.0 ! ROL 217 C8H16Z+R4CH3=>C4H8Y+R4CH3+2C2H4Z 1.7E+11 0.0 7400.0 ! ROL 217 ! olefin to aldehydes !C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+12 0.0 -900.0 ! ALD 222 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+12 0.0 -900.0 ! ALD 223 C7H14Z+R2OH=>R4CH3+C5H11CHO 1.4E+12 0.0 -900.0 ! ALD 224 C6H12Z+R2OH=>R4CH3+C4H9CHO 1.4E+12 0.0 -900.0 ! ALD 225 C8H16Z+R2OH=>R4CH3+C6H13CHO 1.4E+12 0.0 -900.0 ! ALD 227 C5H10Z+R2OH=>R4CH3+C3H7CHO 1.4E+12 0.0 -900.0 ! ALD 228 ! olefin to radicals ***** ! reactions ajoutees par rapport au mecanisme exgas ! reactions remplacant celles produisant des alcools donnees par exgas C4H8Y+R2OH=>HCHO+C2H4Z+R4CH3 1.4E+12 0.0 -900.0 ! FOH 230 C7H14Z+R2OH=>HCHO+2C2H4Z+R11C2H5 1.4E+12 0.0 -900.0 ! FOH 231 C6H12Z+R2OH=>HCHO+2C2H4Z+R4CH3 1.4E+12 0.0 -900.0 ! FOH 232 C8H16Z+R2OH=>HCHO+3C2H4Z+R4CH3 1.4E+12 0.0 -900.0 ! FOH 234 C5H10Z+R2OH=>HCHO+C2H4Z+R11C2H5 1.4E+12 0.0 -900.0 ! FOH 235 ! olefin to dienes ***** ! reactions ajoutees pour augmenter la formation du butadiene ! les olefines ne donnent plus un diene par perte de CH3 mais que du butadiene ! valeurs cinetiques modifiees par rapport a exgas C7H14Z+R1H=>H2+C4H6Z2+C2H4Z+R4CH3 5.8E+04 2.5 290 ! FZZ 237 C7H14Z+R2OH=>H2O+C4H6Z2+C2H4Z+R4CH3 3.0E+06 2.0 -1515 ! FZZ 238 C7H14Z+R3O2H=>H2O2+C4H6Z2+C2H4Z+R4CH3 6.4E+03 2.6 12400 ! FZZ 239 C7H14Z+R4CH3=>CH4+C4H6Z2+C2H4Z+R4CH3 1.3+00 3.5 3575 ! FZZ 240 C7H14Z+R11C2H5=>C2H6+C4H6Z2+C2H4Z+R4CH3 1.4+00 3.5 4335 ! FZZ 241 C7H14Z+B1O=>R2OH+C4H6Z2+R4CH3+C2H4Z 9.2+10 0.7 3830.0 C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.8E+04 2.5 290 ! FZZ 242 C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+06 2.0 -1515 ! FZZ 243 C6H12Z+R3O2H=>H2O2+C4H6Z2+R11C2H5 6.4E+03 2.6 12400 ! FZZ 244 C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.3+00 3.5 3575 ! FZZ 245 C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.4+00 3.5 4335 ! FZZ 246 C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 9.2+10 0.7 3830.0 C8H16Z+R1H=>H2+C4H6Z2+C2H4Z+R11C2H5 5.8E+04 2.5 290 ! FZZ 252 C8H16Z+R2OH=>H2O+C4H6Z2+C2H4Z+R11C2H5 3.0E+06 2.0 -1515 ! FZZ 253 C8H16Z+R3O2H=>H2O2+C4H6Z2+C2H4Z+R11C2H5 6.4E+03 2.6 12400 ! FZZ 254 C8H16Z+R4CH3=>CH4+C4H6Z2+C2H4Z+R11C2H5 1.3+00 3.5 3575 ! FZZ 255 C8H16Z+R11C2H5=>C2H6+C4H6Z2+C2H4Z+R11C2H5 1.4+00 3.5 4335 ! FZZ 256 C8H16Z+B1O=>R2OH+C4H6Z2+R11C2H5+C2H4Z 9.2+10 0.7 3830.0 C5H10Z+R1H=>H2+R4CH3+C4H6Z2 5.8E+04 2.5 290 ! FZZ 257 C5H10Z+R2OH=>H2O+R4CH3+C4H6Z2 3.0E+06 2.0 -1515 ! FZZ 258 C5H10Z+R3O2H=>H2O2+R4CH3+C4H6Z2 6.4E+03 2.6 12400 ! FZZ 259 C5H10Z+R4CH3=>CH4+R4CH3+C4H6Z2 1.3+00 3.5 3575 ! FZZ 260 C5H10Z+R11C2H5=>C2H6+R4CH3+C4H6Z2 1.4+00 3.5 4335 ! FZZ 261 C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 9.2+10 0.7 3830.0 ! addition de O sur les alcenes lourds ***** C4H8Y+B1O=>R1H+CH2COZ+R11C2H5 3.4E+07 1.83 -550.0 C5H10Z+B1O=>R1H+CH2COZ+R4CH3+C2H4Z 3.4E+07 1.83 -550.0 C6H12Z+B1O=>R1H+CH2COZ+R11C2H5+C2H4Z 3.4E+07 1.83 -550.0 C7H14Z+B1O=>R1H+CH2COZ+R4CH3+2C2H4Z 3.4E+07 1.83 -550.0 C8H16Z+B1O=>R1H+CH2COZ+R11C2H5+2C2H4Z 3.4E+07 1.83 -550.0 ! epoxy formation C3H6Y+R3O2H=>R2OH+C2H2#3OH4CO 1.0E+12 0.0 14400.0 ! FCY 182 C4H8Y+R3O2H=>R2OH+C3H2#3OH6COYZ 1.0E+12 0.0 14400.0 ! FCY 183 C6H12Z+R3O2H=>R2OH+C4H#3OH10COYCOOH 1.0E+12 0.0 14400.0 ! FCY 184 C5H10Z+R3O2H=>R2OH+C3H#3OH8COYCOOH 1.0E+12 0.0 14400.0 ! FCY 185 C8H16Z+R3O2H=>R2OH+C6H#3OH14COYCOOH 1.0E+12 0.0 14400.0 ! FCY 186 C7H14Z+R3O2H=>R2OH+C5H#3OH12COYCOOH 1.0E+12 0.0 14400.0 ! FCY 187 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 9.0E+06 2.0 5000.0 ! AL 188 C3H7OH+R1H=>H2+R4CH3+CH3CHO 4.2E+06 2.0 2400.0 ! AL 189 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 1.3E+09 1.3 700.0 ! AL 190 C3H7OH+R2OH=>H2O+R4CH3+CH3CHO 4.0E+12 0.0 443.0 ! AL 191 C3H7OH+R3O2H=>H2O2+R2OH+C3H6Y 4.0E+11 0.0 15500.0 ! AL 192 C3H7OH+R3O2H=>H2O2+R4CH3+CH3CHO 1.0E+12 0.0 14000.0 ! AL 193 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 2.0E+11 0.0 9600.0 ! AL 194 C3H7OH+R4CH3=>CH4+R4CH3+CH3CHO 1.0E+11 0.0 7600.0 ! AL 195 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 2.0E+11 0.0 11000.0 ! AL 196 C3H7OH+R11C2H5=>C2H6+R4CH3+CH3CHO 1.0E+11 0.0 9200.0 ! AL 197 ! Metathesis with YH !*****C3H6Y+R1H=>.C3H5Y+H2 1.7E+05 2.5 2490.0 ! MES 198 !*****C3H6Y+R2OH=>.C3H5Y+H2O 3.1E+06 2.0 -300.0 ! MES 199 !*****C3H6Y+R3O2H=>.C3H5Y+H2O2 9.6E+03 2.6 13900.0 ! MES 200 !*****C3H6Y+R4CH3=>.C3H5Y+CH4 2.2E+00 3.5 5675.0 ! MES 201 !*****C3H6Y+R11C2H5=>.C3H5Y+C2H6 2.2E+00 3.5 6835.0 ! MES 202 C4H8Y+R1H=>.C4H7Y+H2 1.7E+05 2.5 2490.0 ! MES 203 C4H8Y+R2OH=>.C4H7Y+H2O 3.1E+06 2.0 -300.0 ! MES 204 C4H8Y+R3O2H=>.C4H7Y+H2O2 9.6E+03 2.6 13900.0 ! MES 205 C4H8Y+R4CH3=>.C4H7Y+CH4 2.2E+00 3.5 5675.0 ! MES 206 C4H8Y+R11C2H5=>.C4H7Y+C2H6 2.2E+00 3.5 6835.0 ! MES 207 !*****C3H6Y+B1O=>.C3H5Y+R2OH 6.0E+10 0.7 7682.0 ! MES 208 C4H8Y+B1O=>.C4H7Y+R2OH 6.0E+10 0.7 7682.0 ! MES 209 ! Addition of .Y on YH !*****.C3H5Y+C4H8Y=>R4CH3+C2H2+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 210 !*****.C3H5Y+C3H6Y=>R10C2H3V+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 211 .C4H7Y+C4H8Y=>R10C2H3V+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 212 .C4H7Y+C3H6Y=>R4CH3+C2H2+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 213 ! Aldehydes metathesis C2H5CHO+R1H=>H2+.COC2H5 4.0E+13 0.0 4200.0 ! ALD 214 C2H5CHO+R2OH=>H2O+.COC2H5 4.2E+12 0.0 500.0 ! ALD 215 C2H5CHO+R4CH3=>CH4+.COC2H5 2.0E-06 5.6 2500.0 ! ALD 216 C2H5CHO+R11C2H5=>C2H6+.COC2H5 1.3E+12 0.0 8500.0 ! ALD 217 C4H9CHO+R1H=>H2+.COC4H9 4.0E+13 0.0 4200.0 ! ALD 218 C4H9CHO+R2OH=>H2O+.COC4H9 4.2E+12 0.0 500.0 ! ALD 219 C4H9CHO+R4CH3=>CH4+.COC4H9 2.0E-06 5.6 2500.0 ! ALD 220 C4H9CHO+R11C2H5=>C2H6+.COC4H9 1.3E+12 0.0 8500.0 ! ALD 221 C3H7CHO+R1H=>H2+.COC3H7 4.0E+13 0.0 4200.0 ! ALD 222 C3H7CHO+R2OH=>H2O+.COC3H7 4.2E+12 0.0 500.0 ! ALD 223 C3H7CHO+R4CH3=>CH4+.COC3H7 2.0E-06 5.6 2500.0 ! ALD 224 C3H7CHO+R11C2H5=>C2H6+.COC3H7 1.3E+12 0.0 8500.0 ! ALD 225 C6H13CHO+R1H=>H2+.COC6H13 4.0E+13 0.0 4200.0 ! ALD 226 C6H13CHO+R2OH=>H2O+.COC6H13 4.2E+12 0.0 500.0 ! ALD 227 C6H13CHO+R4CH3=>CH4+.COC6H13 2.0E-06 5.6 2500.0 ! ALD 228 C6H13CHO+R11C2H5=>C2H6+.COC6H13 1.3E+12 0.0 8500.0 ! ALD 229 C5H11CHO+R1H=>H2+.COC5H11 4.0E+13 0.0 4200.0 ! ALD 230 C5H11CHO+R2OH=>H2O+.COC5H11 4.2E+12 0.0 500.0 ! ALD 231 C5H11CHO+R4CH3=>CH4+.COC5H11 2.0E-06 5.6 2500.0 ! ALD 232 C5H11CHO+R11C2H5=>C2H6+.COC5H11 1.3E+12 0.0 8500.0 ! ALD 233 ! Ketones reactions C3H8CO+R1H=>CH3CHO+R11C2H5 7.0E+00 4.0 1300.0 ! FCO 234 C3H8CO+R4CH3=>CH3CHO+R4CH3+C2H4Z 3.0E+12 0.0 0.0 ! FCO 235 ! Acid formation ! Acid metathesis ! Ester metatesis ! Alkohol ene to dienes C5H9OHZ+R1H=>H2+R2OH+C5H8Z2 9.0E+06 2.0 5000.0 ! ROH 236 C5H9OHZ+R2OH=>H2O+R2OH+C5H8Z2 1.3E+09 1.3 700.0 ! ROH 237 C5H9OHZ+R3O2H=>H2O2+R2OH+C5H8Z2 4.0E+11 0.0 15500.0 ! ROH 238 C5H9OHZ+R4CH3=>CH4+R2OH+C5H8Z2 2.0E+11 0.0 9600.0 ! ROH 239 C5H9OHZ+R11C2H5=>C2H6+R2OH+C5H8Z2 2.0E+11 0.0 11000.0 ! ROH 240 C7H13OHZ+R1H=>H2+R2OH+C7H12Z2 9.0E+06 2.0 5000.0 ! ROH 241 C7H13OHZ+R2OH=>H2O+R2OH+C7H12Z2 1.3E+09 1.3 700.0 ! ROH 242 C7H13OHZ+R3O2H=>H2O2+R2OH+C7H12Z2 4.0E+11 0.0 15500.0 ! ROH 243 C7H13OHZ+R4CH3=>CH4+R2OH+C7H12Z2 2.0E+11 0.0 9600.0 ! ROH 244 C7H13OHZ+R11C2H5=>C2H6+R2OH+C7H12Z2 2.0E+11 0.0 11000.0 ! ROH 245 C6H11OHZ+R1H=>H2+R2OH+C6H10Z2 9.0E+06 2.0 5000.0 ! ROH 246 C6H11OHZ+R2OH=>H2O+R2OH+C6H10Z2 1.3E+09 1.3 700.0 ! ROH 247 C6H11OHZ+R3O2H=>H2O2+R2OH+C6H10Z2 4.0E+11 0.0 15500.0 ! ROH 248 C6H11OHZ+R4CH3=>CH4+R2OH+C6H10Z2 2.0E+11 0.0 9600.0 ! ROH 249 C6H11OHZ+R11C2H5=>C2H6+R2OH+C6H10Z2 2.0E+11 0.0 11000.0 ! ROH 250 ! Peracide radical metathesis .COOOC2H5+C8H18=>R21C8H17+R2OH+CO2+R11C2H5 9.0E+12 0.0 17500.0 ! PER 256 .COOOC4H9+C8H18=>R21C8H17+R2OH+CO2+R11C2H5+C2H4Z 9.0E+12 0.0 17500.0 ! PER 257 .COOOC3H7+C8H18=>R21C8H17+R2OH+CO2+R4CH3+C2H4Z 9.0E+12 0.0 17500.0 ! PER 258 .COOOC6H13+C8H18=>R21C8H17+R2OH+CO2+R11C2H5+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 259 .COOOC5H11+C8H18=>R21C8H17+R2OH+CO2+R4CH3+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 260 .COOOC2H5=>C2H4Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 261 .COOOC4H9=>C4H8Y+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 262 .COOOC3H7=>C3H6Y+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 263 .COOOC6H13=>C6H12Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 264 .COOOC5H11=>C5H10Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 265 ! Keto radicals to products of the base and :CO .COC2H5=>B2CO+R11C2H5 2.0E+13 0.0 28700.0 ! COR 266 .COC4H9=>B2CO+R11C2H5+C2H4Z 2.0E+13 0.0 28700.0 ! COR 267 .COC3H7=>B2CO+R4CH3+C2H4Z 2.0E+13 0.0 28700.0 ! COR 268 .COC6H13=>B2CO+R11C2H5+2C2H4Z 2.0E+13 0.0 28700.0 ! COR 269 .COC5H11=>B2CO+R4CH3+2C2H4Z 2.0E+13 0.0 28700.0 ! COR 270 ! keto radicals addition to O2 .COC2H5+O2=>.COOOC2H5 2.4E+12 0.0 0.0 ! COR 271 .COC4H9+O2=>.COOOC4H9 2.4E+12 0.0 0.0 ! COR 272 .COC3H7+O2=>.COOOC3H7 2.4E+12 0.0 0.0 ! COR 273 .COC6H13+O2=>.COOOC6H13 2.4E+12 0.0 0.0 ! COR 274 .COC5H11+O2=>.COOOC5H11 2.4E+12 0.0 0.0 ! COR 275 ! Ester radicals reactions : ! .Y termination !*****.C3H5Y+R1H=>C3H6Y 1.0E+13 0.0 0.0 ! TER 276 !*****.C3H5Y+R2OH=>C3H5OHY 1.0E+13 0.0 0.0 ! TER 277 !*****.C3H5Y+R3O2H=>C3H5O2HY 1.0E+13 0.0 0.0 ! TER 278 !*****.C3H5Y+R4CH3=>C4H8Y 1.0E+13 0.0 0.0 ! TER 279 !*****.C3H5Y+R5CHO=>C3H5CHOY 1.0E+13 0.0 0.0 ! TER 280 !*****.C3H5Y+R6CH2OH=>C4H7OHZ 1.0E+13 0.0 0.0 ! TER 281 !*****.C3H5Y+R11C2H5=>C5H10Z 1.0E+13 0.0 0.0 ! TER 282 .C4H7Y+R1H=>C4H8Y 1.0E+13 0.0 0.0 ! TER 283 .C4H7Y+R2OH=>C4H7OHZ 1.0E+13 0.0 0.0 ! TER 284 .C4H7Y+R3O2H=>C4H7O2HY 5.0E+12 0.0 0.0 ! TER 285 .C4H7Y+R4CH3=>C5H10Z 1.0E+13 0.0 0.0 ! TER 286 .C4H7Y+R5CHO=>C4H7CHOY 1.0E+13 0.0 0.0 ! TER 287 .C4H7Y+R6CH2OH=>C5H9OHZ 1.0E+13 0.0 0.0 ! TER 288 .C4H7Y+R11C2H5=>C6H12Z 1.0E+13 0.0 0.0 ! TER 289 !*****.C3H5Y+.C3H5Y=>C6H10Y2 1.0E+13 0.0 0.0 ! TER 290 !*****.C3H5Y+.C4H7Y=>C7H12Y2 1.0E+13 0.0 0.0 ! TER 291 .C4H7Y+.C4H7Y=>C8H14Y2 1.0E+13 0.0 0.0 ! TER 292 !********************************************************************************* ! ! REACTIONS DE LA BASE ! !********************************************************************************* ! Pascal C0 C2 lumped data base !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! H2+M=R1H+R1H+M 2.2E14 0. 95.7E3 !(1,-1)! !REACTIONS DE B3C! B3C+H2=B4CH+R1H 4.0E14 0. 23.3E3 !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 6.0E12 0. 0. !(3,-3)! 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=R9C2H+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 1.0E16 0. 90.4E3 !(8,-8)! 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=C2H2+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=C2H6(+M) 3.6E13 0. 0. !(14,-14)! LOW /1.3E41 -7. 3.0E3/ 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! CH4(+M)=R4CH3+R1H(+M) 2.4E16 0. 104.5E3 !(17,-17)! LOW /4.5E17 0. 90.5E3/ TROE /1. 1. 1350. 7830./ CH4+R1H=R4CH3+H2 1.3E4 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 R9C2H! R9C2H+B6CH2=C2H2+B4CH 1.8E13 0. 0. !(21,-21)! R9C2H+B5CH2=C2H2+B4CH 1.8E13 0. 0. !(22,-22)! R9C2H+CH4=C2H2+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2! C2H2=R9C2H+R1H 2.6E15 0. 123.9E3 !(24,-24)! C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3D! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 40.0E3 !(26,-26)! LOW /4.1E41 -7.5 45.3E3/ TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2H=2C2H2 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2+H2+M 3.5E16 0. 71.3E3 !(33,-33)! C2H4Z+M=R10C2H3V+R1H+M 2.6E17 0. 96.2E3 !(34,-34)! C2H4Z+R1H=R10C2H3V+H2 5.4E14 0 14.8E3 !(35,-35)! C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37)! LOW /1.0E18 0. 33.3E3/ 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+R9C2H=C2H2+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2+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+R9C2H=C2H2+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+R9C2H=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2=R12CHCOZ+R1H 6.5E3 2.8 0.5E3 !(64,-64)! B1O+C2H2=B5CH2+B2CO 1.5E4 2.8 0.5E3 !(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! R2OH+M=B1O+R1H+M 2.4E15 0. 99.0E3 !(77,-77>! R2OH+R1H+M=H2O+M 2.4E22 -2.0 0. !(78,-78)! 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 7.2E12 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! !valeur de k0 dans Ar (1000-2000 K) 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+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+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 6.2E14 0. 3.0E3 !(106,-106)! B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.6E14 0. 15.7E3 !(108,-108)! 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)! R5CHO+CH4=R4CH3+HCHO 7.3E3 2.85 22.4E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R5CHO+C2H4Z=R10C2H3V+HCHO 9.0E10 0. 5.4E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R5CHO+C2H6=R11C2H5+HCHO 4.7E4 2.72 18.2E3 !(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 4.9E35 -5.54 96.3E3 !(125,-125)! HCHO+M=B2CO+H2+M 1.1E36 -5.54 96.3E3 !(126,-126)! 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 5.4E13 0. 13.4E3 !(132,-132)! 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+R4CH3=CH3OCH3 1.2E13 0. 0. !! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2H=HCHO+C2H2 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)! !R7CH3O+R7CH3O=CH3OOCH3 1.8E12 0. 0. !! !REACTIONS DE R6CH2OH! R6CH2OH+M=R1H+HCHO+M 4.5E25 -2.5 34.2E3 !(149,-149)! 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+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=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+H2O=CH3OH+R2OH 1.6E14 0. 26.3E3 !(167,-167)! 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+R9C2H=C2H2+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2H=C2H2+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=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOD! R12CHCOZ+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOZ+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187,-187)! R12CHCOZ+B5CH2=R9C2H+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOZ+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOZ+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOZ+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COD! CH2COZ+M=B6CH2+B2CO+M 4.1E15 0. 59.3E3 !(192,-192)! CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOZ+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=R12CHCOZ+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOZ+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R5CHO+HCHO 2.8E13 0. 0. !(200,-200)! !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)! ! modif le 11 mai 1995 pour le butane (FBL) ! CH3CHO+R4CH3=R14CH3CO+CH4 1.2E11 0. 2.5E3!(216,-216)! 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)! !* n=0 was assumed !REACTIONS DE C2H4O#! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3!(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3!(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3!(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3!(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3!(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3!(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3!(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3!(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3!(231,-231)! C2H4O#3+R9C2H=C2H2+R13CH2CHO 1.2E12 0. 9.8E3!(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3!(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3!(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3!(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3!(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3!(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3!(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3!(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3!(240,-240)! C2H4O#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)! !REACTIONS DE C2H5OH! !(C2H5OH+H, O, OH =products no enough data) !REACTIONS DE O2! O2+M=B1O+B1O+M 1.8E18 -1. 118.1E3 !(244,-244)! O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H+M=R3O2H+M 6.2E17 -0.8 0. !(246,-246)! O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 2.0E13 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+R3O2H 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 2.4E12 0. 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 6.0E11 0. 0. !(262,-262)! O2+C2H2=R9C2H+R3O2H 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+R10C2H3V=C2H2+R3O2H 1.2E11 0. 0. !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 3.0E12 0. -0.3E3 !(266,-266)! O2+C2H4Z=R10C2H3V+R3O2H 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3O2H 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+R3O2H 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3O2H+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3O2H 5.1E13 0. 1.7E3 !(275,-275)! O2+HCHO=R5CHO+R3O2H 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3O2H 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3O2H 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOZ=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+CH2COZ=HCHO+CO2 1.0E8 0. 0. !(281,-281)! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3O2H 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3O2H 5.0E13 0. 36.4E3 !(285,-285)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3O2H 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#3=R3O2H+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3O2H 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3O2H! R3O2H+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3O2H+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3O2H+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3O2H+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3O2H+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3O2H+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! R3O2H+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3O2H+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3O2H+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! R3O2H+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3O2H+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3O2H+C2H4Z=C2H4O#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3O2H+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3O2H+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3O2H+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3O2H+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3O2H+B2CO=CO2+R2OH 1.5E14 0. 23.6E3 !(304,-304)! R3O2H+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3O2H+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3O2H+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3O2H+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3O2H+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3O2H+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3O2H+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3O2H+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) ! ! modification le 11 Avril 1995 : ! BAULCH : valeur valable a T > 850 K : ! R3O2H+R3O2H=H2O2+O2 1.9E12 0. 1.5E3 !(313,-313)! ! valeur valable a T < 850 K : ! R3O2H+R3O2H=H2O2+O2 2.0E12 0. 0.0E0 !(313,-313)! ! valeur de Baulch 94 : modif du 11 mai 1995. !R3O2H+R3O2H=H2O2+O2 1.3E11 0. -1.7E3 !(313,-313)! ! valeur de Tsang 86 : modif du 2 avril 1996. R3O2H+R3O2H=H2O2+O2 1.8E12 0. 0. !(313,-313)! !REACTIONS DE H2O2! H2O2(+M)=R2OH+R2OH(+M) 3.0E14 0. 48.3E3 !(314,-314)! LOW /1.2E17 0. 45.3E3/ TROE /1.0 1.0 1.0E8/ H2O2+R1H=H2+R3O2H 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+R3O2H 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3O2H 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3O2H 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=CH3O2H+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=CH3O2H+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2=CH3O2H+R9C2H 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+C2H4O#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3O2H+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3O2H+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+R3O2H 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=CH3O2H+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3O2H 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3O2H+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3O2H+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3O2H+R12CHCOZ 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3O2H+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3O2H+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4O#3=CH3O2H+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3O2H=CH3O2H+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3O2H=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3O2H+R3O2H 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 CH3O2H! CH3O2H=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3O2H+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3O2H+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3O2H+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4O2H 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5O2H+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5O2H+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2=C2H5O2H+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5O2H+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5O2H+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5O2H+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5O2H+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5O2H+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5O2H+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5O2H+R12CHCOZ 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5O2H+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5O2H+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4O#3=C2H5O2H+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3O2H=O2+C2H5O2H 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5O2H+R3O2H 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3O2H=C2H5O2H+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 R16C2H4O2H! R16C2H4O2H=C2H4O#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4O2H=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4O2H=C2H4Z+R3O2H 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5O2H C2H5O2H=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5O2H+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5O2H+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5O2H+R9C2H=>CH3CHO+R2OH+C2H2 6.0E11 0. 9.2E3 !(389)! C2H5O2H+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5O2H+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5O2H+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5O2H+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5O2H+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5O2H+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5O2H+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5O2H+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5O2H+R3O2H=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5O2H+R8CH3OO=>CH3CHO+R2OH+CH3O2H 1.1E12 0. 16.7E3 !(399)! C2H5O2H+R17C2H5OO=>CH3CHO+R2OH+C2H5O2H 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4O#3=CH3COO2H+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3O2H=CH3COO2H+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5O2H=CH3COO2H+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5O2H=>CH3CHO+R2OH+CH3COO2H 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COO2H! CH3COO2H=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS PRODUISANT DES C2+ C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS DONNANT DES MOLECULES EN C3-C4! !REACTIONS DE R9C2H! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2! !C2H2+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !*****R10C2H3V+R10C2H3V=>C4H6Z2 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! !R11C2H5+B6CH2=>C3H6Y+R1H 9.0E12 0. 0. !(56,-56)! R11C2H5+R4CH3=>C3H8 3.4E13 0. 0. !(59,-59)! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE C2H6! !C2H6+B4CH=>C3H6Y+R1H 1.1E14 0. -0.3E3 !(68,-68)! !REACTIONS DE HCO! !R5CHO+R10C2H3V=>C2H3CHO 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 DE CH3CHO! CH3CHO+R14CH3CO=>C2H6CO+R5CHO 1.7E11 0. 0. !(254,-254)! !********************************************************************************* !* * !* REACTIONS DE FORMATION DU BENZENE * !* * !********************************************************************************* ! REACTIONS DES ESPECES NON OXYGENES EN C3! !REACTIONS DE C3H2 ***** (CHCCH(..))***** B4CH+C2H2=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2H+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOZ+B2CO+R1H 5.0E13 0.0 0.0 !! !REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance B6CH2+C2H2=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2H+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2+R12CHCOZ=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! !REACTIONS DE pC3H4 ***** (CH3CCH) Propyne ***** pC3H4=>aC3H4 2.1E12 0.0 60.0E3 !! pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2H+R4CH3 4.2E16 0.0 100.0E3 !! C2H2+R4CH3=pC3H4+R1H 6.7E19 -2.08 31.6E3 !! pC3H4+R1H=tC3H5 6.5E12 0.0 1.7E3 !! pC3H4+R1H=sC3H5 5.8E12 0.0 3.1E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 !! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R9C2H=C3H3+C2H2 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOZ+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 6.0E10 0.7 7.6E3 !! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+O2=C3H3+R3O2H 5.0E12 0.0 51.0E3 !! pC3H4+R3O2H=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3O2H=C3H3+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE aC3H4 ***** (CH2CCH2) Allene ***** aC3H4=>pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! C2H4Z+B4CH=aC3H4+R1H 1.3E14 0.0 -0.3E3 !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! aC3H4+R1H=.C3H5Y 4.0E12 0.0 2.7E3 !! aC3H4+R1H=tC3H5 8.5E13 0.0 2.0E3 !! iC4H3+B5CH2=aC3H4+R9C2H 2.0E13 0.0 0.0 !! aC3H4+B1O=C2H4Z+B2CO 7.8E12 0.0 1.6E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+O2=C3H3+R3O2H 4.0E13 0.0 61.5E3 !! !REACTIONS DE .C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance .C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! .C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! .C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !NEW!!!!!! .C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !.C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! .C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! .C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! .C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.O !! .C3H5Y+R3O2H=C3H5O2HY 5.0E12 0.0 0.0 !! C3H5O2HY=R2OH+R5CHO+C2H4Z 7.0E14 0.0 42.0E3 !! !.C3H5Y+R3O2H=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde .C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !NEW!!!!!!! .C3H5Y+.C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! .C3H5Y+.C3H5Y=C6H10Y 1.2E13 0.0 0.0 !! !REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl ***** sC3H5=.C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2=sC3H5 6.0E11 0.0 7.7E3 !! !REACTIONS DE tC3H5 ***** (CH3C(.)CH2) 1-methyl vinyl ***** tC3H5+R1H=aC3H4+H2 3.3E12 0.0 0.0 !! tC3H5+R4CH3=aC3H4+CH4 1.0E11 0.0 0.0 !! tC3H5+R10C2H3V=aC3H4+C2H4Z 1.0E12 0.0 0.0 !! tC3H5+R11C2H5=aC3H4+C2H6 1.0E12 0.0 0.0 !! tC3H5+B1O=CH2COZ+R4CH3 1.8E14 0.0 0.0 !! tC3H5+O2=R4CH3+B2CO+HCHO 4.3E12 0.0 0.0 !! !REACTIONS DE C3H6Y ***** (CH3CHCH2) propene ***** C2H4Z+B6CH2=C3H6Y 9.6E13 0.0 0.0 !! C2H4Z+B5CH2=C3H6Y 3.2E12 0.0 5.1E3 !! R10C2H3V+R4CH3=C3H6Y 2.5E13 0.0 0.0 !! C2H4Z+R4CH3=C3H6Y+R1H 6.6E11 0.0 15.9E3 !! R11C2H5+B6CH2=C3H6Y+R1H 9.0E12 0.0 0.0 !! C2H6+B4CH=C3H6Y+R1H 1.1E14 0.0 -0.3E3 !! C3H6Y+R1H=sC3H5+H2 4.6E5 2.5 9.8E3 !! C3H6Y+R1H=tC3H5+H2 8.0E5 2.5 12.3E3 !! C3H6Y+R1H=.C3H5Y+H2 1.7E5 2.5 2.5E3 !! C3H6Y+R4CH3=.C3H5Y+CH4 2.2E0 3.5 5.7E3 !! C3H6Y+R4CH3=sC3H5+CH4 8.4E-1 3.5 11.7E3 !! C3H6Y+R4CH3=tC3H5+CH4 1.3E0 3.5 12.9E3 !! C3H6Y+R11C2H5=.C3H5Y+C2H6 2.2E0 3.5 6.6E3 !! C3H6Y+B1O=R1H+R4CH3+CH2COZ 3.6E6 2.15 -0.8E3 !! C3H6Y+B1O=.C3H5Y+R2OH 1.7E11 0.7 5.9E3 !! C3H6Y+R2OH=HCHO+R11C2H5 2.9E12 0.0 -0.9E3 !! C3H6Y+R2OH=.C3H5Y+H2O 3.1E6 2.0 -0.3E3 !! C3H6Y+R2OH=sC3H5+H2O 1.1E6 2.0 1.45E3 !! C3H6Y+R2OH=tC3H5+H2O 2.1E6 2.0 2.8E3 !! C3H6Y+O2=.C3H5Y+R3O2H 1.9E12 0.0 39.0E3 !! C3H6Y+R3O2H=.C3H5Y+H2O2 9.6E3 2.6 13.9E3 !! ! REACTIONS DES ESPECES NON OXYGENES EN C4! !REACTIONS DE C4H2 ***** (CH///CC///CH) diacetylene ***** R9C2H+R9C2H=C4H2 1.8E13 0.0 0.0 !! 2C2H2=C4H2+H2 1.5E13 0.0 42.7E3 !! C2H2+R9C2H=>C4H2+R1H 9.0E13 0.0 0.0 !(BAULCH94! C4H2+R1H=>C2H2+R9C2H 6.0E14 0.0 15.4E3 !! C4H2+B1O=C3H2+B2CO 2.7E13 0.0 1.72E3 !! C4H2+R2OH=R5CHO+C3H2 6.7E12 0.0 -0.4E3 !! !REACTIONS DE nC4H3 ***** (ĄCH//CHC///CH) ***** nC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 36.0E3 !! LOW /1.0E14 0.0 30E3/ TROE / 1.0 1.0 1.0E8/ C3H3+B4CH=nC4H3+R1H 7.0E13 0.0 0.0 !! nC4H3+R1H=iC4H3+R1H 1.0E14 0.0 0.0 !! nC4H3+R1H=C4H2+H2 5.0E13 0.0 0.0 !! 2C2H2=nC4H3+R1H 1.0E12 0.0 64.1E3 !! R9C2H+R10C2H3V=nC4H3+R1H 1.8E13 0.0 0.0 !! nC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !! !REACTIONS DE iC4H3 ***** (CH2//CĄC///CH) ***** iC4H3=nC4H3 1.5E13 0.0 67.8E3 !! iC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 55.0E3 !! LOW /2.0E15 0.0 48E3/ TROE /1.0 1.0 1.0E8/ C3H2+B5CH2=iC4H3+R1H 1.2E14 0.0 0.8E3 !as(7)! 2C2H2=iC4H3+R1H 2.0E12 0.0 66.1E3 !! C3H3+B4CH=iC4H3+R1H 7.0E13 0.0 0.0 !! iC4H3+R1H=C4H2+H2 5.0E13 0.0 0.0 !! iC4H3+B1O=CH2COZ+R9C2H 2.0E13 0.0 0.0 !! iC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !! iC4H3+O2=CH2COZ+R12CHCOZ 1.0E12 0.0 0.0 !! !REACTIONS DE C4H4 ***** (CH2//CHC///CH) vinylacetylene ***** C3H3+B5CH2=C4H4+R1H 4.0E13 0.0 0.0 !! R10C2H3V+C2H2=>C4H4+R1H 2.0E13 0.0 25.1E3 !(40,-40)! C4H4+R1H=>R10C2H3V+C2H2 2.0E13 0.0 12.4E3 ! C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0.0 0.0 !(50,-50)! C4H4+R1H=>iC4H3+H2 3.1E14 0.0 14.5E3 !! iC4H3+H2=>C4H4+R1H 4.2E12 0.0 21.9E3 !! C4H4+R1H=>nC4H3+H2 8.0E13 0.0 14.5E3 !! nC4H3+H2=>C4H4+R1H 2.8E12 0.0 11.2E3 !! R9C2H+C4H4=>C2H2+iC4H3 4.0E13 0.0 0.0 !! C2H2+iC4H3=>R9C2H+C4H4 3.0E13 0.0 27.9E3 !! R10C2H3V+C4H4=>C2H4Z+nC4H3 5.0E11 0.0 16.3E3 !! nC4H3+C2H4Z=>R10C2H3V+C4H4 3.5E11 0.0 13.4E3 !! R10C2H3V+C4H4=>C2H4Z+iC4H3 5.0E11 0.0 16.3E3 !! iC4H3+C2H4Z=>R10C2H3V+C4H4 1.3E11 0.0 24.1E3 !! aC3H4+aC3H4=C2H4Z+C4H4 1.0E15 0.0 48.0E3 !! C4H4+B1O=aC3H4+B2CO 3.0E13 0.0 1.8E3 !! C4H4+R2OH=nC4H3+H2O 7.5E6 2.0 5.0E3 !! C4H4+R2OH=iC4H3+H2O 1.0E7 2.0 2.0E3 !! !REACTIONS DE nC4H5 ***** (ĄCH//CHCH//CH2) ***** nC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 37.0E3 !! LOW /1.00e+14 0.0 30000/ nC4H5+R1H=C4H4+H2 1.5E13 0.0 0.0 !! nC4H5+R1H=iC4H5+R1H 1.0E14 0.0 0.0 !! nC4H5=C2H2+R10C2H3V 1.0E14 0.0 43.9E3 !! nC4H5+R2OH=C4H4+H2O 2.5E12 0.0 0.0 !! nC4H5+O2=C2H4Z+B2CO+R5CHO 4.2E10 0.0 2.5E3 !! nC4H5+O2<=>C4H4+R3O2H 1.0E12 0.0 0.0 !! !REACTIONS DE iC4H5 ***** (CH2//CHCĄ//CH2) *****stablilise par resonnance iC4H5=nC4H5 1.5E13 0.0 67.8E3 !! iC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 50.0E3 !! LOW /2.0E15 0.0 42000/ iC4H5+R1H=C4H4+H2 3.0E13 0.0 0.0 !! !*** !***2R10C2H3V=iC4H5+R1H 1.5E30 -4.95 13.0E3 !20Torr! 2R10C2H3V=iC4H5+R1H 1.2E22 -2.44 13.7E3 !760Torr! !*** iC4H5+R2OH=C4H4+H2O 5.50E12 0.0 0.0 !! iC4H5+O2<=>C4H4+R3O2H 1.0E12 0.0 3.0E3 !! !REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) ***** !*** !R10C2H3V+R10C2H3V=C4H6Z2 6.8E12 0.0 0.0 !! R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! !*** C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=.C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=.C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! C4H6Z2+O2=iC4H5+R3O2H 4.0E13 0.0 57.9E3 !! C4H6Z2+C3H3=nC4H5+aC3H4 1.0E13 0.0 22.5E3 !! C4H6Z2+C3H3=iC4H5+aC3H4 1.0E13 0.0 19.5E3 !! !REACTIONS DE C4H6(12) ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6(12)=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6(12)=C3H3+R4CH3 1.0E12 0.0 59.5E3 !! C4H6(12)=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6(12)+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6(12)+R1H=R4CH3+aC3H4 6.0E12 0.0 2.1E3 !! C4H6(12)+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6(12)+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6(12)+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6(12)+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6(12)+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6(12)+R3O2H=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE (c-C4H6) ***** methyl-cyclopropene ***** B6CH2+pC3H4=cC4H6 1.8E14 0.0 0.0 !! cC4H6=C4H6Z2 3.0E13 0.0 42.3E3 !! cC4H6=C4H6(12) 3.0E13 0.0 43.8E3 !! !REACTIONS DE (C4H6-1) ***** 1 Butyne ***** C4H6-1=C4H6(12) 2.5E13 0.0 65.0E3 !! C4H6-1=C3H3+R4CH3 2.0E11 0.0 59.5E3 !! C4H6-1+R1H=R4CH3+aC3H4 1.3E5 2.5 1.0E3 !! C4H6-1+R1H=R11C2H5+C2H2 6.5E4 2.5 1.0E3 !! !on ne considere pas la formation de radicaux acethyleniques par metathese !REACTIONS DE (C4H6-2)***** 2 Butyne ***** C4H6-2=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-2=C4H6(12) 3.0E13 0.0 67.0E3 !! C4H6-2+R1H=R4CH3+pC3H4 2.6E5 2.5 1.0E3 !! !REACTIONS DES ESPECES EN C6! C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !! aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! C4H2+R9C2H=>C6H2+R1H 4.0E13 0.0 0.0 !! C6H2+R1H=>C4H2+R9C2H 9.3E14 0.0 15.1E3 !! !*** !nC4H3+C2H2=C6H4#+R1H 1.64E9 0.73 12.2E3 !! nC4H3+C2H2=C6H4#+R1H 3.0E-11 6.48 6.6E3 !! !*** !nC4H3+C2H2=lC6H4+R1H 29.6 3.33 9.6E3 !! nC4H3+C2H2=lC6H4+R1H 2.77E-7 5.59 6.0E3 !! !*** !nC4H3+C2H2=lC6H5 1.73E11 -0.41 4.0E3 !! nC4H3+C2H2=lC6H5 6.17E15 -1.51 4.8E3 !! !*** C4H4+R10C2H3V=C6H6#+R1H 1.9E12 0.0 2.5E3 !NEW!!!!!!!! !*** !nC4H3+C2H2=C6H5# 3.33E24 -3.89 9.2E3 !! nC4H3+C2H2=C6H5# 7.0E14 -0.86 6.4E3 !! !*** !nC4H5+C2H2=lC6H6+R1H 1.17E-15 7.84 2.0E3 !! nC4H5+C2H2=lC6H6+R1H 3.47E-15 7.73 2.5E3 !! !*** !nC4H5+C2H2=C6H6#+R1H 1.90E7 1.47 4.2E3 !! nC4H5+C2H2=C6H6#+R1H 2.38E8 1.18 3.7E3 !! !*** !nC4H5+C2H2=lC6H7 8.74E12 -1.27 3.6E3 !! nC4H5+C2H2=lC6H7 7.24E14 -1.38 4.0E3 !! !*** !nC4H5+C2H2=C6H7# 1.96E19 -3.35 5.2E3 !! nC4H5+C2H2=C6H7# 7.12E21 -3.64 6.3E3 !! !*** !R10C2H3V+nC4H5=lC6H7+R1H 8.28E-28 11.89 5.0E3 !! R10C2H3V+nC4H5=lC6H7+R1H 3.55E-43 16.16 -0.2E3 !! !*** !R10C2H3V+nC4H5=lC6H8 2.90E15 -0.78 1.0E3 !! R10C2H3V+nC4H5=lC6H8 1.50E13 -0.075 0.1E3 !! !*** !R10C2H3V+nC4H5=C6H8# 5.50E15 -1.67 1.5E3 !! R10C2H3V+nC4H5=C6H8# 8.53E13 -1.11 0.8E3 !! !*** !R10C2H3V+nC4H5=C6H6#+H2 2.80E-7 5.63 -1.9E3 !! R10C2H3V+nC4H5=C6H6#+H2 1.84E-13 7.07 -3.6E3 !! !*** !R10C2H3V+C4H6Z2=C6H8#+R1H 2.28E12 -0.24 9.9E3 !! R10C2H3V+C4H6Z2=C6H8#+R1H 4.15E-11 6.39 2.4E3 !! !*** !R10C2H3V+C4H6Z2=lC6H8+R1H 1.0E10 1.05 14.0E3 !! R10C2H3V+C4H6Z2=lC6H8+R1H 5.48E-15 8.20 6.3E3 !! !*** C4H6Z2+C2H2=C6H8# 2.3E12 0.0 35.0E3 !! !*** !R10C2H3V+C4H6Z2=lC6H9 5.48E28 -5.31 9.3E3 !! R10C2H3V+C4H6Z2=lC6H9 1.48E12 -0.17 3.2E3 !! !*** !R10C2H3V+C4H6Z2=C6H9Z# 1.64E29 -6.12 9.6E3 !! R10C2H3V+C4H6Z2=C6H9Z# 7.06E13 -1.35 4.0E3 !! !*** C4H6Z2+C2H4Z=C6H10# 2.3E10 0.0 27.0E3 !! C6H5#=>lC6H5 3.5E13 0.0 65.0E3 !! lC6H5=>C6H5# 1.7E10 0.0 1.4E3 !! C6H6#+R1H=C6H5#+H2 3.0E7 2.0 5.0E3 !! C6H6#+R1H=C6H7# 4.0E13 0.0 4.3E3 !! C6H6#+R4CH3=>C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R2OH=C6H5#+H2O 7.5E6 2.0 5.0E3 !! 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