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Author(s):   Zhu, L.; Bozzelli, J.W.; Kardos, L.M.
Title:   Thermochemical properties, ΔHfo(298), So(298), and Cp degrees(T), for n-butyl and n-pentyl hydroperoxides and the alkyl and peroxy radicals, transition states, and kinetics for intramolecular hydrogen shift reactions of the peroxy radicals
Journal:   AIAA J.
Volume:   111
Page(s):   6361 - 6377
Year:   2007
Reference type:   Journal article
Squib:   2007ZHU/BOZ6361-6377

Reaction:   CH3(CH2)3CH2OOn-C4H9CHO + ·OH
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   2.78x1012 [s-1] (T/298 K)1.20 e-167360 [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 variational 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 2.03E-17
400 5.53E-10
500 1.70E-5
600 1.73E-2
700 2.51E0
800 1.07E2
900 2.02E3
1000 2.15E4
1100 1.50E5
1200 7.66E5
1300 3.06E6
1400 1.01E7
1500 2.86E7
1600 7.16E7
1700 1.61E8
1800 3.34E8
1900 6.41E8
2000 1.16E9