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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 → 2-Methyl-4-furanol + HO2
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.88x1012 [s-1] (T/298 K)0.62 e-116315 [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 | 1.62E-8 |
| 400 | 2.23E-3 |
| 500 | 2.80E0 |
| 600 | 3.32E2 |
| 700 | 1.02E4 |
| 800 | 1.35E5 |
| 900 | 1.01E6 |
| 1000 | 5.12E6 |
| 1100 | 1.94E7 |
| 1200 | 5.90E7 |
| 1300 | 1.52E8 |
| 1400 | 3.43E8 |
| 1500 | 6.98E8 |
| 1600 | 1.30E9 |
| 1700 | 2.26E9 |
| 1800 | 3.70E9 |
| 1900 | 5.75E9 |
| 2000 | 8.58E9 |
| 2100 | 1.23E10 |
| 2200 | 1.72E10 |
| 2300 | 2.33E10 |
| 2400 | 3.08E10 |
| 2500 | 3.99E10 |