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Accessibility information
Author(s):   Villano, S.M.; Huynh, L.K.; Carstensen, H.H.; Dean, A.M.
Title:   High-Pressure Rate Rules for Alkyl + O-2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and beta-Scission Reactions of Hydroperoxy Alkyl Radicals
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   5068 - 5089
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012VIL/HUY5068-5089

Reaction:   CH3C(·)HC(CH3)2OOH → (CH3)2C=CHCH3 + HO2
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.21x1012 [s-1] (T/298 K)0.35 e-63597 [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 with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.87E1
400 1.21E4
500 6.02E5
600 8.21E6
700 5.36E7
800 2.20E8
900 6.63E8
1000 1.61E9
1100 3.34E9
1200 6.14E9
1300 1.03E10
1400 1.61E10
1500 2.37E10