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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:
trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → trans-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.86x109 [s-1] (T/298 K)1.58 e-120499 [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 | 4.08E-12 |
| 400 | 1.13E-6 |
| 500 | 2.26E-3 |
| 600 | 3.77E-1 |
| 700 | 1.52E1 |
| 800 | 2.49E2 |
| 900 | 2.25E3 |
| 1000 | 1.33E4 |
| 1100 | 5.77E4 |
| 1200 | 1.98E5 |
| 1300 | 5.70E5 |
| 1400 | 1.42E6 |
| 1500 | 3.16E6 |
| 1600 | 6.40E6 |
| 1700 | 1.20E7 |
| 1800 | 2.11E7 |
| 1900 | 3.51E7 |
| 2000 | 5.57E7 |
| 2100 | 8.50E7 |
| 2200 | 1.25E8 |
| 2300 | 1.79E8 |
| 2400 | 2.49E8 |
| 2500 | 3.38E8 |