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Author(s):   Villano, S.M.; Huynh, L.K.; Carstensen, H.H.; Dean, A.M.
Title:   High-Pressure Rate Rules for Alkyl + O-2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   13425 - 13442
Year:   2011
Reference type:   Journal article
Squib:   2011VIL/HUY13425-13442

Reaction:   (CH3)2CHO2 → ·CH2CH(OOH)CH3
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.35x1011 [s-1] (T/298 K)1.75 e-135143 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 7.02E-13
400 8.86E-7
500 4.43E-3
600 1.37E0
700 8.63E1
800 1.99E3
900 2.33E4
1000 1.71E5
1100 8.84E5
1200 3.53E6
1300 1.15E7
1400 3.20E7
1500 7.83E7