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Author(s):   Yao, Q.; Cao, X.-M.; Zong, W.-G.; Sun, X.-H.; Li, Z.-R.; Li, X.-Y.
Title:   Potential Energy Surface for Large Barrierless Reaction Systems: Application to the Kinetic Calculations of the Dissociation of Alkanes and the Reverse Recombination Reactions
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   4869 - 4881
Year:   2018
Reference type:   Journal article
Squib:   2018YAO/CAO4869-4881

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
  2018YAO/CAO4869-4881   C2H6·CH3 + ·CH3  500 - 2000   8.34E19   -2.76   4.18E05      1
  2018YAO/CAO4869-4881   C3H8·C2H5 + ·CH3  500 - 2000   1.01E21   -2.92   4.12E05      1
  2018YAO/CAO4869-4881   1-C4H101-C3H7 + ·CH3  500 - 2000   8.23E20   -2.73   4.11E05      1
  2018YAO/CAO4869-4881   1-C4H10·C2H5 + ·C2H5  500 - 2000   4.06E21   -2.87   4.02E05      1
  2018YAO/CAO4869-4881   iso-C4H102-C3H7 + ·CH3  500 - 2000   2.97E20   -2.80   4.08E05      1
  2018YAO/CAO4869-4881   n-C5H12·CH3 + 1-C4H9  500 - 2000   5.73E20   -2.64   4.08E05      1
  2018YAO/CAO4869-4881   n-C5H12·C2H5 + 1-C3H7  500 - 2000   1.58E22   -2.87   4.01E05      1
  2018YAO/CAO4869-4881   iso-C5H122-C3H7 + ·C2H5  500 - 2000   8.93E21   -2.95   3.97E05      1
  2018YAO/CAO4869-4881   iso-C5H12·CH3 + sec-C4H9  500 - 2000   1.82E20   -2.74   4.05E05      1
  2018YAO/CAO4869-4881   neo-C5H12tert-C4H9 + ·CH3  500 - 2000   3.89E20   -2.91   4.00E05      1
  2018YAO/CAO4869-4881   1-C6H14·CH3 + 1-C5H11  500 - 2000   3.49E20   -2.42   4.07E05      1
  2018YAO/CAO4869-4881   1-C6H141-C3H7 + 1-C3H7  500 - 2000   4.56E22   -2.68   3.98E05      1
  2018YAO/CAO4869-4881   (C2H5)2CHCH3·C2H5 + sec-C4H9  500 - 2000   5.10E21   -2.83   3.93E05      1
  2018YAO/CAO4869-4881   2,3-Dimethylbutane2-C3H7 + 2-C3H7  500 - 2000   2.36E22   -2.99   3.88E05      1
  2018YAO/CAO4869-4881   (CH3)3CCH2CH3·CH3 + (CH3)2C(·)CH2CH3  500 - 2000   7.47E20   -2.84   3.94E05      1
  2018YAO/CAO4869-4881   (CH3)3CCH2CH3tert-C4H9 + ·C2H5  500 - 2000   1.47E22   -3.00   3.92E05      1
  2018YAO/CAO4869-4881   2,2-Dimethylpentanetert-C4H9 + 1-C3H7  500 - 2000   3.51E22   -2.90   3.88E05      1
  2018YAO/CAO4869-4881   2,3-Dimethylpentane2-C3H7 + sec-C4H9  500 - 2000   4.29E21   -2.82   3.80E05      1
  2018YAO/CAO4869-4881   2,2,3-Trimethylbutanetert-C4H9 + 2-C3H7  500 - 2000   2.23E22   -3.02   3.77E05      1
  2018YAO/CAO4869-4881   2,3,3-Trimethylpentane2-C3H7 + (CH3)2C(·)CH2CH3  500 - 2000   3.32E22   -2.78   3.66E05      1
  2018YAO/CAO4869-4881   2,2,3,3-Tetramethylbutanetert-C4H9 + tert-C4H9  500 - 2000   1.15E23   -2.93   3.64E05      1
  2018YAO/CAO4869-4881   2,2,3,3-Tetramethylpentanetert-C4H9 + (CH3)2C(·)CH2CH3  500 - 2000   1.11E23   -2.46   3.49E05      1
  2018YAO/CAO4869-4881   1-C7H16·CH3 + 1-hexyl radical  500 - 2000   6.20E19   -1.83   4.03E05      1
  2018YAO/CAO4869-4881   1-C7H16·C2H5 + 1-C5H11  500 - 2000   3.75E21   -2.10   3.94E05      1
  2018YAO/CAO4869-4881   1-C7H161-C3H7 + 1-C4H9  500 - 2000   5.78E21   -2.21   3.93E05      1
  2018YAO/CAO4869-4881   2,2,4-Trimethylpentane·CH3 + (CH3)3CCH2CH(·)CH3  500 - 2000   8.04E19   -2.33   3.87E05      1
  2018YAO/CAO4869-4881   2,2,4-Trimethylpentane → (CH3)2CHCH2C(·)(CH3)2 + ·CH3  500 - 2000   7.47E20   -2.84   3.94E05      1
  2018YAO/CAO4869-4881   2,2,4-Trimethylpentane2-C3H7 + Neopentyl  500 - 2000   1.25E22   -2.66   3.74E05      1
  2018YAO/CAO4869-4881   2,2,4-Trimethylpentanetert-C4H9 + iso-C4H9  500 - 2000   8.80E21   -2.69   3.75E05      1
  2018YAO/CAO4869-4881   1-C10H22·CH3 + 1-C9H19  500 - 2000   1.07E22   -3.12   4.14E05      1
  2018YAO/CAO4869-4881   1-C10H22·C2H5 + 1-C8H17  500 - 2000   3.00E22   -3.21   4.04E05      1
  2018YAO/CAO4869-4881   1-C10H221-C3H7 + 1-C7H15  500 - 2000   1.52E23   -3.20   4.03E05      1
  2018YAO/CAO4869-4881   1-C10H221-C4H9 + 1-hexyl radical  500 - 2000   5.86E22   -3.21   4.01E05      1
  2018YAO/CAO4869-4881   1-C10H221-C5H11 + 1-C5H11  500 - 2000   8.64E22   -3.17   4.01E05      1
  2018YAO/CAO4869-4881   Dodecane → 1-C11H23 + ·CH3  500 - 2000   5.42E23   -5.79   4.30E05      1
  2018YAO/CAO4869-4881   Dodecane·C2H5 + 1-C10H21  500 - 2000   1.91E25   -5.88   4.20E05      1
  2018YAO/CAO4869-4881   Dodecane1-C3H7 + 1-C9H19  500 - 2000   1.67E26   -5.88   4.19E05      1
  2018YAO/CAO4869-4881   Dodecane1-C4H9 + 1-C8H17  500 - 2000   2.46E25   -5.88   4.17E05      1
  2018YAO/CAO4869-4881   Dodecane1-C5H11 + 1-C7H15  500 - 2000   4.22E25   -5.83   4.17E05      1
  2018YAO/CAO4869-4881   Dodecane1-hexyl radical + 1-hexyl radical  500 - 2000   2.96E25   -5.86   4.17E05      1
  2018YAO/CAO4869-4881   ·CH3 + ·CH3C2H6  500 - 2000   1.45E-10   -0.84   3217      2
  2018YAO/CAO4869-4881   ·C2H5 + ·CH3C3H8  500 - 2000   1.58E-10   -0.91   3546      2
  2018YAO/CAO4869-4881   1-C3H7 + ·CH31-C4H10  500 - 2000   2.10E-10   -0.90   3466      2
  2018YAO/CAO4869-4881   ·C2H5 + ·C2H51-C4H10  500 - 2000   1.64E-10   -0.98   3913      2
  2018YAO/CAO4869-4881   2-C3H7 + ·CH3iso-C4H10  500 - 2000   1.51E-10   -0.89   3380      2
  2018YAO/CAO4869-4881   ·CH3 + 1-C4H9n-C5H12  500 - 2000   1.32E-10   -0.82   2987      2
  2018YAO/CAO4869-4881   ·C2H5 + 1-C3H7n-C5H12  500 - 2000   2.48E-10   -0.94   3625      2
  2018YAO/CAO4869-4881   2-C3H7 + ·C2H5iso-C5H12  500 - 2000   1.56E-10   -0.94   3631      2
  2018YAO/CAO4869-4881   ·CH3 + sec-C4H9iso-C5H12  500 - 2000   1.28E-10   -0.85   3172      2
  2018YAO/CAO4869-4881   tert-C4H9 + ·CH3neo-C5H12  500 - 2000   1.13E-10   -0.86   3300      2
  2018YAO/CAO4869-4881   ·CH3 + 1-C5H111-C6H14  500 - 2000   1.19E-10   -0.60   1435      2
  2018YAO/CAO4869-4881   1-C3H7 + 1-C3H71-C6H14  500 - 2000   1.39E-10   -0.73   2080      2
  2018YAO/CAO4869-4881   ·C2H5 + sec-C4H9(C2H5)2CHCH3  500 - 2000   1.21E-10   -0.84   3065      2
  2018YAO/CAO4869-4881   2-C3H7 + 2-C3H72,3-Dimethylbutane  500 - 2000   1.37E-10   -0.89   3271      2
  2018YAO/CAO4869-4881   ·CH3 + (CH3)2C(·)CH2CH3(CH3)3CCH2CH3  500 - 2000   1.23E-10   -0.80   2955      2
  2018YAO/CAO4869-4881   tert-C4H9 + ·C2H5(CH3)3CCH2CH3  500 - 2000   1.05E-10   -0.88   3350      2
  2018YAO/CAO4869-4881   tert-C4H9 + 1-C3H72,2-Dimethylpentane  500 - 2000   9.76E-11   -0.76   2459      2
  2018YAO/CAO4869-4881   2-C3H7 + sec-C4H92,3-Dimethylpentane  500 - 2000   8.69E-11   -0.74   2299      2
  2018YAO/CAO4869-4881   tert-C4H9 + 2-C3H72,2,3-Trimethylbutane  500 - 2000   8.33E-11   -0.80   2752      2
  2018YAO/CAO4869-4881   2-C3H7 + (CH3)2C(·)CH2CH32,3,3-Trimethylpentane  500 - 2000   5.75E-11   -0.57   1159      2
  2018YAO/CAO4869-4881   tert-C4H9 + tert-C4H92,2,3,3-Tetramethylbutane  500 - 2000   3.73E-11   -0.63   1617      2
  2018YAO/CAO4869-4881   tert-C4H9 + (CH3)2C(·)CH2CH32,2,3,3-Tetramethylpentane  500 - 2000   1.38E-11   -0.15   -1843      2
  2018YAO/CAO4869-4881   ·CH3 + 1-hexyl radical1-C7H16  500 - 2000   5.13E-11   -0.02   -2038      2
  2018YAO/CAO4869-4881   ·C2H5 + 1-C5H111-C7H16  500 - 2000   6.31E-11   -0.19   -1021      2
  2018YAO/CAO4869-4881   1-C3H7 + 1-C4H91-C7H16  500 - 2000   5.45E-11   -0.26   -661      2
  2018YAO/CAO4869-4881   ·CH3 + (CH3)3CCH2CH(·)CH32,2,4-Trimethylpentane  500 - 2000   2.99E-11   -0.43   213      2
  2018YAO/CAO4869-4881   (CH3)2CHCH2C(·)(CH3)2 + ·CH32,2,4-Trimethylpentane  500 - 2000   3.36E-11   -0.43   185      2
  2018YAO/CAO4869-4881   2-C3H7 + Neopentyl2,2,4-Trimethylpentane  500 - 2000   8.45E-11   -0.66   1232      2
  2018YAO/CAO4869-4881   tert-C4H9 + iso-C4H92,2,4-Trimethylpentane  500 - 2000   4.21E-11   -0.56   1120      2
  2018YAO/CAO4869-4881   ·CH3 + 1-C9H191-C10H22  500 - 2000   2.13E-09   -1.33   8526      2
  2018YAO/CAO4869-4881   ·C2H5 + 1-C8H171-C10H22  500 - 2000   7.14E-10   -1.30   8931      2
  2018YAO/CAO4869-4881   1-C3H7 + 1-C7H151-C10H22  500 - 2000   7.90E-10   -1.27   8853      2
  2018YAO/CAO4869-4881   1-C4H9 + 1-hexyl radical1-C10H22  500 - 2000   7.12E-10   -1.26   8536      2
  2018YAO/CAO4869-4881   1-C5H11 + 1-C5H111-C10H22  500 - 2000   4.92E-10   -1.24   8524      2
  2018YAO/CAO4869-4881   1-C11H23 + ·CH3Dodecane  500 - 2000   4.14E-07   -3.97   2.52E04      2
  2018YAO/CAO4869-4881   ·C2H5 + 1-C10H21Dodecane  500 - 2000   2.70E-07   -3.96   2.47E04      2
  2018YAO/CAO4869-4881   1-C3H7 + 1-C9H19Dodecane  500 - 2000   2.58E-07   -3.96   2.48E04      2
  2018YAO/CAO4869-4881   1-C4H9 + 1-C8H17Dodecane  500 - 2000   2.55E-07   -3.95   2.50E04      2
  2018YAO/CAO4869-4881   1-C5H11 + 1-C7H15Dodecane  500 - 2000   1.80E-07   -3.91   2.49E04      2
  2018YAO/CAO4869-4881   1-hexyl radical + 1-hexyl radicalDodecane  500 - 2000   2.58E-07   -3.92   2.47E04      2

Search returned 80 records.