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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-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   5.48x106 [s-1] (T/298 K)4.21 e-112968 [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 1.21E-13
400 3.35E-8
500 7.65E-5
600 1.53E-2
700 7.42E-1
800 1.47E1
900 1.60E2
1000 1.13E3
1100 5.78E3
1200 2.34E4
1300 7.81E4
1400 2.25E5
1500 5.75E5
1600 1.33E6
1700 2.83E6
1800 5.61E6
1900 1.05E7
2000 1.86E7
2100 3.15E7
2200 5.15E7
2300 8.12E7
2400 1.24E8
2500 1.85E8