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©NIST, 2013
Accessibility information
Author(s):   Cordova-Gomez, M.; Iuga, C.; Alvarez-Idaboy, J.R.
Title:   Mechanisms and rate constants in the atmospheric oxidation of saturated esters by hydroxyl radicals: A theoretical study
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   3508 - 3515
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012COR/IUG3508-3515

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.

| |
Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2012COR/IUG3508-3515   HC(O)OCH3 + ·OH → Other Products + H2O  250 - 370   1.20E-12       6025   1.05E-13  2
  2012COR/IUG3508-3515   HC(O)OC2H5 + ·OH → Other Products + H2O  250 - 370   1.91E-12       3933   3.91E-13  2
  2012COR/IUG3508-3515   CH3C(O)OC2H5 + ·OH → Other Products + H2O  250 - 370   8.87E-13       167   8.29E-13  2
  2012COR/IUG3508-3515   CH3COOCH2CH2CH3 + ·OH → Other Products + H2O  250 - 370   1.27E-12       -920   1.84E-12  2
  2012COR/IUG3508-3515   HC(O)OCH3 + ·OHH2O + CH3OC(·)(O)  298   0.67           0.67  2
  Reference reaction:  HC(O)OCH3 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   HC(O)OCH3 + ·OH → HC(O)OCH2(·) + H2O  298   0.33           0.33  2
  Reference reaction:  HC(O)OCH3 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   HC(O)OC2H5 + ·OHH2O + CH3CH2OC(O)·  298   0.35           0.35  2
  Reference reaction:  HC(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   HC(O)OC2H5 + ·OH → CH3CH(·)OC(O)H + H2O  298   0.59           0.59  2
  Reference reaction:  HC(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   HC(O)OC2H5 + ·OH → ·CH2CH2OC(O)H + H2O  298   0.05           0.05  2
  Reference reaction:  HC(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3C(O)OC2H5 + ·OH → ·H2CC(O)OCH2CH3 + H2O  298   0.01           0.01  2
  Reference reaction:  CH3C(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3C(O)OC2H5 + ·OH → CH3C(O)OCH(·)CH3 + H2O  298   0.95           0.95  2
  Reference reaction:  CH3C(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3C(O)OC2H5 + ·OH → CH3C(O)OCH2CH2· + H2O  298   0.03           0.03  2
  Reference reaction:  CH3C(O)OC2H5 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3COOCH2CH2CH3 + ·OH → ·CH2C(O)OCH2CH2CH3 + H2O  298   5.40E-03           5.40E-03  2
  Reference reaction:  CH3COOCH2CH2CH3 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3COOCH2CH2CH3 + ·OH → CH3C(O)OCH(·)CH2CH3 + H2O  298   0.79           0.79  2
  Reference reaction:  CH3COOCH2CH2CH3 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3COOCH2CH2CH3 + ·OH → CH3C(O)OCH2CH(·)CH3 + H2O  298   0.17           0.17  2
  Reference reaction:  CH3COOCH2CH2CH3 + ·OH → Other Products + H2O 2
  2012COR/IUG3508-3515   CH3COOCH2CH2CH3 + ·OH → CH3C(O)OCH2CH2CH2· + H2O  298   0.04           0.04  2
  Reference reaction:  CH3COOCH2CH2CH3 + ·OH → Other Products + H2O 2

Search returned 16 records.