NIST Chemical Kinetics Database

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 → 2-methyl-4,5-dihydrofuran-5-yl carbene
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.62x10¹² [s^-1] (T/298 K)^1.23 e^{-264847 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
300	1.26E-34
400	6.07E-23
500	6.60E-16
600	3.37E-11
700	8.02E-8
800	2.79E-5
900	2.69E-3
1000	1.06E-1
1100	2.15E0
1200	2.67E1
1300	2.27E2
1400	1.43E3
1500	7.10E3
1600	2.90E4
1700	1.01E5
1800	3.06E5
1900	8.30E5
2000	2.04E6
2100	4.64E6
2200	9.78E6
2300	1.94E7
2400	3.64E7
2500	6.50E7