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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 → 2-Methyl-3-furanol + HO2
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.83x1012 [s-1] (T/298 K)0.75 e-112550 [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 7.20E-8
400 7.08E-3
500 7.28E0
600 7.60E2
700 2.14E4
800 2.66E5
900 1.90E6
1000 9.26E6
1100 3.40E7
1200 1.01E8
1300 2.56E8
1400 5.70E8
1500 1.14E9
1600 2.11E9
1700 3.63E9
1800 5.90E9
1900 9.13E9
2000 1.35E10
2100 1.94E10
2200 2.69E10
2300 3.64E10
2400 4.80E10
2500 6.20E10