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 Author(s):   Xiao, F.; Sun, X.; Li, Z.; Li, X.
Title:   Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes
Journal:   ACS Omega
Volume:   5
Page(s):   12777 - 12788
Year:   2020
Reference type:   Journal article
Squib:   2020XIA/SUN12777-12788

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
  2020XIA/SUN12777-12788   C2H4 + ·OH → HOCH2CH2·  298 - 3000   2.02E-13   2.03   -7950   5.00E-12  2
  2020XIA/SUN12777-12788   CH3CH=CH2 + ·OH → CH3CH(·)CH2OH  298 - 3000   1.61E-13   1.72   -9874   8.67E-12  2
  2020XIA/SUN12777-12788   CH3CH=CH2 + ·OH → CH3CH(OH)CH2·  298 - 3000   3.44E-14   2.05   -10000   1.94E-12  2
  2020XIA/SUN12777-12788   1-C4H8 + ·OH → CH3CH2CH(·)CH2OH  298 - 3000   1.58E-13   1.37   -8494   4.88E-12  2
  2020XIA/SUN12777-12788   1-C4H8 + ·OH → CH3CH2CH(OH)CH2·  298 - 3000   1.95E-14   2.12   -1.02E04   1.18E-12  2
  2020XIA/SUN12777-12788   Isobutene + ·OH → (CH3)2C(·)CH2OH  298 - 3000   7.23E-14   2.45   -1.31E04   1.45E-11  2
  2020XIA/SUN12777-12788   Isobutene + ·OH → ·CH2C(CH3)2OH  298 - 3000   1.57E-12   2.06   -1.05E04   1.07E-10  2
  2020XIA/SUN12777-12788   (Z)-2-C4H8 + ·OH → CH3CH(·)CH(OH)CH3  298 - 3000   1.82E-13   1.64   -1.22E04   2.47E-11  2
  2020XIA/SUN12777-12788   (E)-2-C4H8 + ·OH → CH3CH(·)CH(OH)CH3  298 - 3000   4.00E-14   1.84   -1.33E04   8.73E-12  2
  2020XIA/SUN12777-12788   1-C5H10 + ·OH → CH3CH2CH2CH(·)CH2OH  298 - 3000   1.58E-13   1.35   -8661   5.22E-12  2
  2020XIA/SUN12777-12788   1-C5H10 + ·OH → (·)CH2CH(OH)CH2CH2CH3  298 - 3000   1.76E-14   3.03   -1.13E04   1.68E-12  2
  2020XIA/SUN12777-12788   (CH3)2CHCH=CH2 + ·OH → (CH3)2CHCH(·)CH2OH  298 - 3000   1.13E-13   1.15   -1.18E04   1.30E-11  2
  2020XIA/SUN12777-12788   (CH3)2CHCH=CH2 + ·OH → (CH3)2CHCH(OH)CH2·  298 - 3000   1.20E-14   2.09   -1.15E04   1.27E-12  2
  2020XIA/SUN12777-12788   C2H5C(CH3)=CH2 + ·OH → CH3CH2C(·)(CH3)CH2OH  298 - 3000   1.82E-13   1.28   -1.08E04   1.42E-11  2
  2020XIA/SUN12777-12788   C2H5C(CH3)=CH2 + ·OH → CH3CH2C(CH3)(OH)CH2·  298 - 3000   1.16E-14   2.04   -8201   3.18E-13  2
  2020XIA/SUN12777-12788   2-(Z)-C5H10 + ·OH → CH3CH(OH)C(·)HCH2CH3  298 - 3000   2.99E-14   2.81   -1.43E04   9.46E-12  2
  2020XIA/SUN12777-12788   2-(Z)-C5H10 + ·OH → CH3CH(·)CH(OH)CH2CH3  298 - 3000   5.45E-14   1.75   -1.28E04   9.56E-12  2
  2020XIA/SUN12777-12788   2-(E)-C5H10 + ·OH → CH3CH(OH)C(·)HCH2CH3  298 - 3000   8.63E-14   1.44   -1.13E04   8.10E-12  2
  2020XIA/SUN12777-12788   2-(E)-C5H10 + ·OH → CH3CH(·)CH(OH)CH2CH3  298 - 3000   6.71E-15   3.36   -1.36E04   1.62E-12  2
  2020XIA/SUN12777-12788   (CH3)2C=CHCH3 + ·OH → (CH3)2C(OH)C(·)HCH3  298 - 3000   1.68E-13   1.58   -1.33E04   3.67E-11  2
  2020XIA/SUN12777-12788   (CH3)2C=CHCH3 + ·OH → (CH3)2C(·)C(OH)HCH3  298 - 3000   2.74E-14   2.98   -1.74E04   3.13E-11  2
  2020XIA/SUN12777-12788   1-C5H10 + ·OH → CH3CH2CH2CH(·)CH2OH  298 - 3000   6.61E-13   1.16   -1.20E04   8.56E-11  2
  2020XIA/SUN12777-12788   1-C5H10 + ·OH → (·)CH2CH(OH)CH2CH2CH3  298 - 3000   4.91E-14   2.04   -1.44E04   1.64E-11  2
  2020XIA/SUN12777-12788   (CH3)2CHCH2CH=CH2 + ·OH → (CH3)2CHCH2CH(·)CH2OH  298 - 3000   2.67E-13   1.38   -9163   1.08E-11  2
  2020XIA/SUN12777-12788   (CH3)2CHCH2CH=CH2 + ·OH → (CH3)2CHCH2CH(OH)CH2·  298 - 3000   1.94E-14   2.00   -7364   3.78E-13  2
  2020XIA/SUN12777-12788   C2H5CH(CH3)CH=CH2 + ·OH → CH3CH2CH(CH3)CH(·)CH2OH  298 - 3000   2.07E-13   1.28   -8954   7.68E-12  2
  2020XIA/SUN12777-12788   C2H5CH(CH3)CH=CH2 + ·OH → CH3CH2CH(CH3)CH(OH)CH2·  298 - 3000   1.12E-13   2.71   5481   1.22E-14  2
  2020XIA/SUN12777-12788   C2H5CH2C(CH3)=CH2 + ·OH → CH3CH2CH2C(CH3)(·)CH2OH  298 - 3000   1.27E-14   2.48   -1.36E04   3.07E-12  2
  2020XIA/SUN12777-12788   C2H5CH2C(CH3)=CH2 + ·OH → CH3CH2CH2C(CH3)(OH)CH2·  298 - 3000   6.46E-15   2.06   -1.03E04   4.05E-13  2
  2020XIA/SUN12777-12788   (CH3)2CHC(CH3)=CH2 + ·OH → (CH3)2CHC(CH3)(·)CH2OH  298 - 3000   1.27E-13   1.31   -1.05E04   8.62E-12  2
  2020XIA/SUN12777-12788   (CH3)2CHC(CH3)=CH2 + ·OH → (CH3)2CHC(CH3)(OH)CH2·  298 - 3000   4.80E-15   2.03   -7991   1.21E-13  2
  2020XIA/SUN12777-12788   (CH3)3CCH=CH2 + ·OH → (CH3)3CCH(·)CH2OH  298 - 3000   2.07E-12   1.31   -9498   9.58E-11  2
  2020XIA/SUN12777-12788   (CH3)3CCH=CH2 + ·OH → (CH3)3CCH(OH)CH2·  298 - 3000   1.47E-13   1.96   -6402   1.95E-12  2
  2020XIA/SUN12777-12788   ·OH + (Z)-2-C6H12 → CH3CH2CH2CH(·)CH(CH3)OH  298 - 3000   2.54E-14   2.97   -1.44E04   8.47E-12  2
  2020XIA/SUN12777-12788   ·OH + (Z)-2-C6H12 → CH3CH2CH2CH(OH)CH(·)CH3  298 - 3000   2.05E-14   2.96   -1.45E04   7.05E-12  2
  2020XIA/SUN12777-12788   ·OH + (E)-2-C6H12 → CH3CH2CH2CH(·)CH(CH3)OH  298 - 3000   1.49E-14   3.00   -1.49E04   5.97E-12  2
  2020XIA/SUN12777-12788   ·OH + (E)-2-C6H12 → CH3CH2CH2CH(OH)CH(·)CH3  298 - 3000   5.66E-14   1.72   -1.16E04   6.19E-12  2
  2020XIA/SUN12777-12788   (CH3)2C=CHC2H5 + ·OH → (CH3)2C(OH)CH(·)CH2CH3  298 - 3000   2.46E-14   2.44   -1.49E04   1.01E-11  2
  2020XIA/SUN12777-12788   (CH3)2C=CHC2H5 + ·OH → (CH3)2C(·)CH(OH)CH2CH3  298 - 3000   4.98E-14   2.41   -1.62E04   3.49E-11  2
  2020XIA/SUN12777-12788   (C2H5)2C=CHCH3 + ·OH → (C2H5)2C(·)CH(OH)CH3  298 - 3000   3.56E-14   2.41   -1.55E04   1.87E-11  2
  2020XIA/SUN12777-12788   (C2H5)2C=CHCH3 + ·OH → (C2H5)2C(OH)CH(·)CH3  298 - 3000   5.49E-14   2.45   -1.58E04   3.20E-11  2
  2020XIA/SUN12777-12788   (CH3)2C=C(CH3)2 + ·OH → (CH3)2C(·)C(OH)(CH3)2  298 - 3000   2.90E-14   2.39   -1.92E04   6.73E-11  2
  2020XIA/SUN12777-12788   ·OH + C2H5C(CH3)=C(CH3)2 → CH3CH2C(CH3)(·)C(OH)(CH3)2  298 - 3000   2.51E-14   2.39   -1.83E04   3.99E-11  2
  2020XIA/SUN12777-12788   ·OH + C2H5C(CH3)=C(CH3)2 → CH3CH2C(CH3)(OH)C(·)(CH3)2  298 - 3000   1.06E-13   2.39   -1.86E04   1.91E-10  2
Search returned 44 records.