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Home ©NIST, 2013 Accessibility information |
Title: A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor
Journal: Energy Fuels
Volume: 31
Page(s): 6194 - 6205
Year: 2017
Reference type: Journal article
Squib: 2017ZAR/SZO6194-6205
Reaction:
CH3CH2CH2CH(·)OC(O)H → CH3CH2CH2CHO + HCO
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
1.43x1013 [s-1] (T/298 K)0.14 e-117989 [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 | 4.11E-8 |
| 400 | 5.85E-3 |
| 500 | 7.28E0 |
| 600 | 8.46E2 |
| 700 | 2.54E4 |
| 800 | 3.26E5 |
| 900 | 2.38E6 |
| 1000 | 1.17E7 |
| 1100 | 4.30E7 |
| 1200 | 1.27E8 |
| 1300 | 3.20E8 |
| 1400 | 7.06E8 |
| 1500 | 1.40E9 |