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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:   cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → (cis-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.37x108 [s-1] (T/298 K)4.05 e-113386 [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 6.27E-12
400 1.73E-6
500 3.91E-3
600 7.71E-1
700 3.70E1
800 7.26E2
900 7.77E3
1000 5.42E4
1100 2.75E5
1200 1.10E6
1300 3.65E6
1400 1.04E7
1500 2.64E7
1600 6.05E7
1700 1.28E8
1800 2.51E8
1900 4.66E8
2000 8.21E8
2100 1.38E9
2200 2.25E9
2300 3.52E9
2400 5.35E9
2500 7.93E9