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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-2,5-dihydro-furan-5-ylperoxy → (trans-2-hydroxy-5-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.34x1010 [s-1] (T/298 K)1.78 e-102926 [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 2.85E-8
400 1.43E-3
500 1.04E0
600 8.92E1
700 2.24E3
800 2.59E4
900 1.78E5
1000 8.50E5
1100 3.10E6
1200 9.26E6
1300 2.36E7
1400 5.32E7
1500 1.08E8
1600 2.04E8
1700 3.58E8
1800 5.93E8
1900 9.38E8
2000 1.42E9
2100 2.09E9
2200 2.96E9
2300 4.09E9
2400 5.53E9
2500 7.30E9