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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:   CH3CH(·)CH(CH3)CH2OOH → CH2O + (E)-2-C4H8 + ·OH
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   1.83x1012 [s-1] (T/298 K)1.20 e-97906 [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 1.65E-5
400 4.26E-1
500 2.01E2
600 1.27E4
700 2.52E5
800 2.42E6
900 1.43E7
1000 6.00E7
1100 1.96E8
1200 5.32E8
1300 1.25E9
1400 2.60E9
1500 4.95E9