Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article

Citation

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Huang, C.; Yang, B.; Zhang, F.
Title:   Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors
Journal:   Combust. Flame
Volume:   184
Page(s):   167 - 175
Year:   2017
Reference type:   Journal article
Squib:   2017HUA/YAN167-175

Reaction:   1,2-butadiene·CH3 + ·CH2C≡CH
Reaction order:   1
Temperature:   800 - 2300 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   7.43x1023 [s-1] (T/298 K)-8.00 e-397606 [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. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for the high-pressure limit.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 3.02E-6
900 9.01E-4
1000 7.88E-2
1100 2.84E0
1200 5.30E1
1300 5.99E2
1400 4.58E3
1500 2.57E4
1600 1.13E5
1700 4.02E5
1800 1.21E6
1900 3.19E6
2000 7.45E6
2100 1.57E7
2200 3.06E7
2300 5.51E7