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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-yl + H22-Methylfuran +
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   6.57x10-13 [cm3/molecule s] (T/298 K)2.29 e-18410 [J/mole]/RT
Category:  Theory
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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 4.16E-16
400 5.09E-15
500 2.57E-14
600 8.15E-14
700 1.96E-13
800 3.96E-13
900 7.05E-13
1000 1.15E-12
1100 1.75E-12
1200 2.52E-12
1300 3.49E-12
1400 4.67E-12
1500 6.08E-12
1600 7.73E-12
1700 9.63E-12
1800 1.18E-11
1900 1.43E-11
2000 1.70E-11
2100 2.00E-11
2200 2.34E-11
2300 2.70E-11
2400 3.10E-11
2500 3.53E-11