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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-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
4.58x1012 [s-1] (T/298 K)1.22 e-107110 [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 | 1.04E-6 |
| 400 | 6.76E-2 |
| 500 | 5.57E1 |
| 600 | 5.10E3 |
| 700 | 1.32E5 |
| 800 | 1.55E6 |
| 900 | 1.07E7 |
| 1000 | 5.10E7 |
| 1100 | 1.85E8 |
| 1200 | 5.45E8 |
| 1300 | 1.37E9 |
| 1400 | 3.05E9 |
| 1500 | 6.13E9 |
| 1600 | 1.13E10 |
| 1700 | 1.96E10 |
| 1800 | 3.20E10 |
| 1900 | 4.99E10 |
| 2000 | 7.45E10 |
| 2100 | 1.07E11 |
| 2200 | 1.50E11 |
| 2300 | 2.05E11 |
| 2400 | 2.72E11 |
| 2500 | 3.55E11 |