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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. 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
Reference type:   Journal article
Squib:   2012VIL/HUY5068-5089

Reaction:   CH3CH2CH2C(·)HCH(CH3)OOH → HO2 + (Z)-2-C6H12
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.08x1012 [s-1] (T/298 K)0.46 e-66526 [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 5.44E0
400 4.88E3
500 2.96E5
600 4.63E6
700 3.34E7
800 1.48E8
900 4.75E8
1000 1.21E9
1100 2.62E9
1200 5.01E9
1300 8.68E9
1400 1.39E10
1500 2.11E10