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Accessibility information
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:   C6H5CHOH → 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.

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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