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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   2-Methylfuran4-Pentyn-2-one
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.78x1012 [s-1] (T/298 K)1.09 e-353548 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.06E-49
400 3.54E-34
500 7.73E-25
600 1.35E-18
700 3.98E-14
800 9.14E-11
900 3.81E-8
1000 4.82E-6
1100 2.55E-4
1200 7.04E-3
1300 1.17E-1
1400 1.31E0
1500 1.07E1
1600 6.77E1
1700 3.46E2
1800 1.48E3
1900 5.43E3
2000 1.76E4
2100 5.10E4
2200 1.35E5
2300 3.28E5
2400 7.41E5
2500 1.57E6