Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

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

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Sun, W.; Tao, T.; Zhang, R.; Liao, H.; Huang, C.; Zhang, F.; Zhang, X.; Zhang, Y.; Yang, B.
Title:   Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C-3-C-5 ethyl esters
Journal:   Combust. Flame
Volume:   185
Page(s):   173 - 187
Year:   2017
Reference type:   Journal article
Squib:   2017SUN/TAO173-187

Reaction:   HC(O)OC2H5C2H5OH + CO
Reaction order:   1
Temperature:   500 - 2000 K
Pressure:  1.01 bar
Rate expression:   3.68x1021 [s-1] (T/298 K)-9.01 e-336812 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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 (0.1 - 100 atm). The quoted expression is for 1 atm.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 2.26E-16
600 3.21E-11
700 1.23E-7
800 5.14E-5
900 4.93E-3
1000 1.72E-1
1100 2.90E0
1200 2.85E1
1300 1.86E2
1400 8.82E2
1500 3.26E3
1600 9.86E3
1700 2.53E4
1800 5.68E4
1900 1.14E5
2000 2.09E5