 |
Home ©NIST, 2023 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
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:
(Z)-3-oxopropenyl acetate + ·OH → trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy
Reaction order:
2
Temperature:
300 - 2500
K
Rate expression:
1.53x10-26 [cm3/molecule s] (T/298 K)9.84 e-161921 [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) [cm3/molecule s] |
|---|---|
| 300 | 1.05E-54 |
| 400 | 1.99E-46 |
| 500 | 3.03E-41 |
| 600 | 1.20E-37 |
| 700 | 5.66E-35 |
| 800 | 6.82E-33 |
| 900 | 3.25E-31 |
| 1000 | 7.97E-30 |
| 1100 | 1.20E-28 |
| 1200 | 1.23E-27 |
| 1300 | 9.43E-27 |
| 1400 | 5.70E-26 |
| 1500 | 2.84E-25 |
| 1600 | 1.21E-24 |
| 1700 | 4.49E-24 |
| 1800 | 1.49E-23 |
| 1900 | 4.48E-23 |
| 2000 | 1.24E-22 |
| 2100 | 3.18E-22 |
| 2200 | 7.66E-22 |
| 2300 | 1.74E-21 |
| 2400 | 3.77E-21 |
| 2500 | 7.80E-21 |