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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
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012VIL/HUY5068-5089

Reaction:   CH3CH2CH(·)CH(CH3)OOH → HO2 + (E)-2-C6H12
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.51x1012 [s-1] (T/298 K)0.66 e-62760 [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 2.98E1
400 1.94E4
500 9.80E5
600 1.37E7
700 9.14E7
800 3.84E8
900 1.19E9
1000 2.94E9
1100 6.22E9
1200 1.17E10
1300 1.99E10
1400 3.17E10
1500 4.76E10