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):   Wang, E.; Ding, J.; Han, K.
Title:   Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?
Journal:   Energy Fuels
Volume:   32
Page(s):   5581 - 5587
Year:   2018
Reference type:   Journal article
Squib:   2018WAN/DIN5581-5587

Reaction:   C2H2 + CH2=C=C=CH· → 1,3-Butadiyne + C2H3
Reaction order:   2
Temperature:   600 - 1200 K
Pressure:  1.01 bar
Rate expression:   3.24x10-8 [cm3/molecule s] (T/298 K)-4.48 e-31174 [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 (30 Torr - 10 atm). The quoted expression is for 1 atm.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
600 2.72E-12
650 3.07E-12
700 3.33E-12
750 3.49E-12
800 3.57E-12
850 3.59E-12
900 3.55E-12
950 3.47E-12
1000 3.36E-12
1050 3.23E-12
1100 3.08E-12
1150 2.93E-12
1200 2.77E-12