 |
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: An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers
Journal: J. Phys. Chem. A
Volume: 121
Page(s): 3827 - 3850
Year: 2017
Reference type: Journal article
Squib: 2017LOC/GOL3827-3850
Reaction:
1,3-Butadiene → ·CH3 + ·CH2C≡CH
Reaction order:
1
Temperature:
1000 - 2200
K
Pressure: 0.16 bar
Rate expression:
1.02x1073 [s-1] (T/298 K)-50.00 e-1019222 [J/mole]/RT
Uncertainty:
1.5
Category: Theory
Data type:
Derived from fitting to a complex mechanism
Pressure dependence:
Rate constant is pressure dependent
Experimental procedure:
Shock tube
Excitation technique:
Thermal
Time resolution:
In real time
Analytical technique:
Laser schlieren
Comments:
Error in the assigned rate coefficient is estimated at ±50%.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 1000 | 3.04E-7 |
| 1100 | 1.79E-4 |
| 1200 | 2.49E-2 |
| 1300 | 1.18E0 |
| 1400 | 2.44E1 |
| 1500 | 2.65E2 |
| 1600 | 1.74E3 |
| 1700 | 7.61E3 |
| 1800 | 2.40E4 |
| 1900 | 5.79E4 |
| 2000 | 1.12E5 |
| 2100 | 1.81E5 |
| 2200 | 2.51E5 |