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Accessibility information
Author(s):   Hu, W-P.; Rossi, I.; Corchado, J.C.; Truhlar, D.G.
Title:   Molecular modeling of combustion kinetics. The abstraction of primary and secondary hydrogens by hydroxyl radical
Journal:   J. Phys. Chem. A
Volume:   101
Page(s):   6911 - 6921
Year:   1997
Reference type:   Journal article
Squib:   1997HU/ROS6911-6921

Associated entries:

Search Results

Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

Use the Plot checkboxes to select data for plotting. Plot selected data using the "Create Plot" button. Click the squib to see extra information about a particular rate constant. Additional help is available.

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  1997HU/ROS6911-6921   C3H8 + ·OH → iso-C3H7 + H2O  295 - 854   2.32E-12       9312   5.42E-14  2
  1997HU/ROS6911-6921   C3H8 + ·OH → iso-C3H7 + H2O  295 - 854   8.77E-12       8156   3.26E-13  2
  1997HU/ROS6911-6921   C3H8 + ·OH → n-C3H7 + H2O  295 - 854   3.79E-12       1.09E04   4.67E-14  2
  1997HU/ROS6911-6921   CD3CD2CD3 + ·OH → CD3CD2CD2(.) + HDO  295 - 854   4.07E-12       1.57E04   7.16E-15  2
  1997HU/ROS6911-6921   CD3CD2CD3 + ·OH → CD3CD2CD2(.) + HDO  295 - 854   4.12E-12       1.30E04   2.19E-14  2
  1997HU/ROS6911-6921   CH3CD2CH3 + ·OH → H2O + CH3CD2CH2  295 - 854   2.31E-12       9229   5.57E-14  2
  1997HU/ROS6911-6921   CH3CD2CH3 + ·OH → H2O + CH3CD2CH2  295 - 854   3.64E-12       1.03E04   5.67E-14  2
  1997HU/ROS6911-6921   CH3CD2CH3 + ·OH → HDO + (CH3)2CD·  295 - 854   9.60E-12       1.07E04   1.27E-13  2
  1997HU/ROS6911-6921   CD3CH2CD3 + ·OH → (CD3)2CH(.) + H2O  295 - 854   9.40E-12       8813   2.68E-13  2
  1997HU/ROS6911-6921   CD3CH2CD3 + ·OH → CD3CH2CD2(.) + HDO  295 - 854   4.07E-12       1.58E04   6.93E-15  2
  1997HU/ROS6911-6921   CD3CH2CD3 + ·OH → CD3CH2CD2(.) + HDO  295 - 854   4.55E-12       1.31E04   2.27E-14  2
  1997HU/ROS6911-6921   CD3CH2CD3 + ·OH → CD3CH2CD2(.) + HDO  295 - 854   9.96E-12       1.08E04   1.27E-13  2
  1997HU/ROS6911-6921   CH3CH2CD3 + ·OH → Other Products + H2O  295 - 854   2.27E-12       9312   5.31E-14  2
  1997HU/ROS6911-6921   CH3CH2CD3 + ·OH → Other Products + H2O  295 - 854   3.84E-12       1.11E04   4.42E-14  2
  1997HU/ROS6911-6921   CH3CH2CD3 + ·OH → CD3CH(.)CH3 + H2O  295 - 854   9.83E-12       8564   3.10E-13  2
  1997HU/ROS6911-6921   CH3CH2CD3 + ·OH → HDO + CH3CH2CD2(.)  295 - 854   4.37E-12       1.30E04   2.33E-14  2
  1997HU/ROS6911-6921   CH3CH2CD3 + ·OH → HDO + CH3CD2CH2  295 - 854   4.25E-12       1.54E04   8.56E-15  2
  1997HU/ROS6911-6921   ·OH + CH3CD2CD3 → Other Products + HDO  295 - 854   4.07E-12       1.57E04   7.16E-15  2
  1997HU/ROS6911-6921   ·OH + CH3CD2CD3 → CD3CD2CH2(.) + H2O  295 - 854   2.26E-12       9229   5.45E-14  2
  1997HU/ROS6911-6921   ·OH + CH3CD2CD3 → CD3CD2CH2(.) + H2O  295 - 854   3.64E-12       1.03E04   5.67E-14  2
  1997HU/ROS6911-6921   ·OH + CH3CD2CD3 → CH3CD2CD2(.) + HDO  295 - 854   4.42E-12       1.33E04   2.06E-14  2
  1997HU/ROS6911-6921   ·OH + CH3CD2CD3 → CD3CD(.)CH3 + HDO  295 - 854   1.05E-11       1.11E04   1.21E-13  2
Search returned 22 records.