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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-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (trans-2-hydroxy-3-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.1x1010 [s-1] (T/298 K)2.22 e-105018 [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 1.11E-8
400 7.80E-4
500 7.08E-1
600 7.15E1
700 2.04E3
800 2.61E4
900 1.96E5
1000 1.01E6
1100 3.93E6
1200 1.24E7
1300 3.33E7
1400 7.86E7
1500 1.67E8
1600 3.27E8
1700 5.94E8
1800 1.02E9
1900 1.66E9
2000 2.60E9
2100 3.91E9
2200 5.70E9
2300 8.08E9
2400 1.12E10
2500 1.51E10