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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:
3-methyl-3,4-dihydrofuran-2-yl carbene → 2-Methylfuran
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.77x1012 [s-1] (T/298 K)0.57 e-89119 [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 | 5.41E-4 |
| 400 | 4.83E0 |
| 500 | 1.17E3 |
| 600 | 4.61E4 |
| 700 | 6.46E5 |
| 800 | 4.72E6 |
| 900 | 2.24E7 |
| 1000 | 7.82E7 |
| 1100 | 2.19E8 |
| 1200 | 5.18E8 |
| 1300 | 1.08E9 |
| 1400 | 2.03E9 |
| 1500 | 3.51E9 |
| 1600 | 5.69E9 |
| 1700 | 8.74E9 |
| 1800 | 1.28E10 |
| 1900 | 1.81E10 |
| 2000 | 2.47E10 |
| 2100 | 3.28E10 |
| 2200 | 4.24E10 |
| 2300 | 5.38E10 |
| 2400 | 6.69E10 |
| 2500 | 8.19E10 |