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Author(s):   Lockhart, J.P.A.; Goldsmith, C.F.; Randazzo, J.B.; Ruscic, B.; Tranter, R.S.
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:   1,2-butadiene·CH3 + ·CH2C≡CH
Reaction order:   1
Temperature:   1000 - 2200 K
Pressure:  0.16 bar
Rate expression:   1.22x1058 [s-1] (T/298 K)-39.63 e-753957 [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%.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 7.38E-3
1100 6.43E-1
1200 1.97E1
1300 2.76E2
1400 2.13E3
1500 1.04E4
1600 3.52E4
1700 8.94E4
1800 1.80E5
1900 2.99E5
2000 4.26E5
2100 5.34E5
2200 6.01E5