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Author(s):   da Silva, G.; Bozzelli, J.W.
Title:   Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde plus H, Phenyl + CH2O, and Benzene plus HCO
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   6979 - 6986
Year:   2009
Reference type:   Journal article
Squib:   2009DAS/BOZ6979-6986

Reaction:   C6H5CH(·)OH → Benzaldehyde +
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   1.83x1012 [s-1] (T/298 K)1.28 e-154097 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and RRKM.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 1.79E-15
300 2.73E-15
400 2.01E-8
500 2.83E-4
600 1.72E-1
700 1.73E1
800 5.61E2
900 8.56E3
1000 7.68E4
1100 4.68E5
1200 2.13E6
1300 7.73E6
1400 2.35E7
1500 6.21E7
1600 1.46E8
1700 3.12E8
1800 6.15E8
1900 1.13E9
2000 1.97E9