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):   Zhu, L.; Bozzelli, J.W.; Kardos, L.M.
Title:   Thermochemical properties, ΔHfo(298), So(298), and Cp degrees(T), for n-butyl and n-pentyl hydroperoxides and the alkyl and peroxy radicals, transition states, and kinetics for intramolecular hydrogen shift reactions of the peroxy radicals
Journal:   AIAA J.
Volume:   111
Page(s):   6361 - 6377
Year:   2007
Reference type:   Journal article
Squib:   2007ZHU/BOZ6361-6377

Reaction:   CH3CH2CH2CH2OO· → CH3CH2CH2CHO + ·OH
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   2.43x1012 [s-1] (T/298 K)1.27 e-167360 [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 rate constants were calculated using variational transition state theory with tunneling correction.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.78E-17
400 4.94E-10
500 1.54E-5
600 1.59E-2
700 2.34E0
800 1.01E2
900 1.92E3
1000 2.06E4
1100 1.45E5
1200 7.43E5
1300 2.99E6
1400 9.93E6
1500 2.83E7
1600 7.10E7
1700 1.61E8
1800 3.34E8
1900 6.44E8
2000 1.17E9