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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-Methylfuran → 3-Pentynal
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   5.52x1012 [s-1] (T/298 K)0.93 e-361916 [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 5.38E-51
400 3.98E-35
500 1.39E-25
600 3.29E-19
700 1.20E-14
800 3.24E-11
900 1.53E-8
1000 2.12E-6
1100 1.21E-4
1200 3.56E-3
1300 6.24E-2
1400 7.31E-1
1500 6.19E0
1600 4.03E1
1700 2.11E2
1800 9.25E2
1900 3.47E3
2000 1.14E4
2100 3.38E4
2200 9.05E4
2300 2.23E5
2400 5.10E5
2500 1.09E6