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Author(s):   Thion, S.; Togbe, C.; Dayma, G.; Serinyel, Z.; Dagaut, P.
Title:   Experimental and Detailed Kinetic Modeling Study of Cyclopentanone Oxidation in a Jet-Stirred Reactor at 1 and 10 atm
Journal:   Energy Fuels
Volume:   31
Page(s):   2144 - 2155
Year:   2017
Reference type:   Journal article
Squib:   2017THI/TOG2144-2155

Reaction:   Cyclopentanone + ·OH → cyclopentanon-2-yl + H2O
Temperature:   600 - 2000 K
Rate expression:   3.05x10-14(T/298 K)3.64 e11054 [J/mole]/RT
Category:  Uncategorized
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
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) []
600 3.57E-12
700 4.56E-12
800 5.85E-12
900 7.47E-12
1000 9.46E-12
1100 1.19E-11
1200 1.47E-11
1300 1.81E-11
1400 2.20E-11
1500 2.66E-11
1600 3.18E-11
1700 3.78E-11
1800 4.45E-11
1900 5.22E-11
2000 6.07E-11