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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:   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → (trans-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.17x109 [s-1] (T/298 K)3.73 e-116734 [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 5.68E-12
400 2.00E-6
500 5.15E-3
600 1.10E0
700 5.51E1
800 1.11E3
900 1.21E4
1000 8.55E4
1100 4.37E5
1200 1.75E6
1300 5.81E6
1400 1.66E7
1500 4.18E7
1600 9.55E7
1700 2.01E8
1800 3.93E8
1900 7.25E8
2000 1.27E9
2100 2.13E9
2200 3.43E9
2300 5.34E9
2400 8.07E9
2500 1.19E10