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Title: Pressure-dependent kinetics on the C4H7 potential energy surface and its effect on combustion model predictions
Journal: Combust. Flame
Volume: 181
Page(s): 100 - 109
Year: 2017
Reference type: Journal article
Squib: 2017HUA/YAN100-109
Reaction:
·CH2C(CH3)=CH2 → 1,2-butadiene + H·
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.36x1013 [s-1] (T/298 K)-4.74 e-365180 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Parameterized expressions are presented for individual pressures (0.01 - 100 atm) in the supporting information for the article. The quoted expression is for the high-pressure limit.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 300 | 5.98E-51 |
| 400 | 1.20E-35 |
| 500 | 1.44E-26 |
| 600 | 1.38E-20 |
| 700 | 2.32E-16 |
| 800 | 3.14E-13 |
| 900 | 8.00E-11 |
| 1000 | 6.39E-9 |
| 1100 | 2.21E-7 |
| 1200 | 4.07E-6 |
| 1300 | 4.65E-5 |
| 1400 | 3.66E-4 |
| 1500 | 2.13E-3 |
| 1600 | 9.80E-3 |
| 1700 | 3.70E-2 |
| 1800 | 1.18E-1 |
| 1900 | 3.31E-1 |
| 2000 | 8.24E-1 |
| 2100 | 1.86E0 |
| 2200 | 3.86E0 |
| 2300 | 7.46E0 |
| 2400 | 1.35E1 |
| 2500 | 2.31E1 |