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Author(s):   da Silva, G.; Moore, E.E.; Bozzelli, J.W.
Title:   Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   10264 - 10278
Year:   2009
Reference type:   Journal article
Squib:   2009DAS/MOO10264-10278

Reaction:   4-Methylbenzyl1,4-Cyclohexadiene,3,6-bis(methylene)- +
Reaction order:   1
Temperature:   1150 - 1600 K
Rate expression:   7.2x1014 [s-1] e-257316 [J/mole]/RT
Category:  Theory
Data type:   Estimated: thermochemical, kinetic, or other
Pressure dependence:   Rate constant is high pressure limit
Comments:   Thermochemical properties of methylbenxyl radicals were studied using quantum chemistry. Rate expressions were estimated based on thermochemical kinetic considerations.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1150 1.48E3
1175 2.62E3
1200 4.54E3
1225 7.68E3
1250 1.27E4
1275 2.07E4
1300 3.30E4
1325 5.17E4
1350 7.97E4
1375 1.21E5
1400 1.81E5
1425 2.66E5
1450 3.87E5
1475 5.56E5
1500 7.89E5
1525 1.11E6
1550 1.53E6
1575 2.11E6
1600 2.86E6