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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:
2-Methylfuran → penta-2,3-dienal
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.11x108 [s-1] (T/298 K)4.97 e-248530 [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 | 6.13E-36 |
| 400 | 1.68E-24 |
| 500 | 1.58E-17 |
| 600 | 8.31E-13 |
| 700 | 2.20E-9 |
| 800 | 8.90E-7 |
| 900 | 1.02E-4 |
| 1000 | 4.75E-3 |
| 1100 | 1.15E-1 |
| 1200 | 1.71E0 |
| 1300 | 1.73E1 |
| 1400 | 1.29E2 |
| 1500 | 7.57E2 |
| 1600 | 3.62E3 |
| 1700 | 1.47E4 |
| 1800 | 5.19E4 |
| 1900 | 1.63E5 |
| 2000 | 4.61E5 |
| 2100 | 1.20E6 |
| 2200 | 2.88E6 |
| 2300 | 6.48E6 |
| 2400 | 1.38E7 |
| 2500 | 2.78E7 |