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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-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → HO2 + 5-Methyl-2-furanol
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   5.17x1011 [s-1] (T/298 K)1.53 e-103345 [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 5.30E-7
400 2.59E-2
500 1.82E1
600 1.52E3
700 3.71E4
800 4.19E5
900 2.82E6
1000 1.32E7
1100 4.72E7
1200 1.38E8
1300 3.47E8
1400 7.69E8
1500 1.54E9
1600 2.86E9
1700 4.96E9
1800 8.12E9
1900 1.27E10
2000 1.90E10
2100 2.76E10
2200 3.87E10
2300 5.30E10
2400 7.09E10
2500 9.28E10