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Accessibility information
Author(s):   Saeys, M.; Reyniers, M.F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M.
Title:   Ab initio group contribution method for activation energies for radical additions
Journal:   AICHE J.
Volume:   50
Page(s):   426 - 444
Year:   2004
Reference type:   Journal article
Squib:   2004SAE/REY426-444

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

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2004SAE/REY426-444   C2H4 + ·CH3 → Propyl Radical  298           3.11E04   0.00E00  2
  2004SAE/REY426-444   C2H4 + ·CH3 → Propyl Radical  1000           4.65E04      2
  2004SAE/REY426-444   Propyl Radical → C2H4 + ·CH3  1000           1.32E05      1
  2004SAE/REY426-444   Propyl Radical → C2H4 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + ·C2H51-C4H9  298           2.79E04   0.00E00  2
  2004SAE/REY426-444   C2H4 + ·C2H51-C4H9  1000           4.37E04      2
  2004SAE/REY426-444   iso-C4H9C2H4 + ·C2H5  1000           1.23E05      1
  2004SAE/REY426-444   1-C4H9C2H4 + ·C2H5  298           1.19E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + iso-C3H7 → 2-methylbutan-1-yl  298           2.25E04   0.00E00  2
  2004SAE/REY426-444   2-methylbutan-1-yl → C2H4 + iso-C3H7  298           1.10E05   0.00E00  1
  2004SAE/REY426-444   2,2-methylbutan-1-yl → C2H4 + tert-C4H9  298           1.00E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + tert-C4H9 → 2,2-methylbutan-1-yl  298           1.59E04   0.00E00  2
  2004SAE/REY426-444   C2H4 + ·CH2CH=CH2 → CH2=CHCH2CH2CH2·  298           5.46E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH2CH2CH2· → C2H4 + ·CH2CH=CH2  298           8.40E04   0.00E00  1
  2004SAE/REY426-444   CH2=CHCH(CH3)CH2CH2· → C2H4 + CH2=CHCH(·)CH3  298           7.77E04   0.00E00  1
  2004SAE/REY426-444   C2H4 + CH2=CHCH(·)CH3 → CH2=CHCH(CH3)CH2CH2·  298           6.91E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(·)(CH3)2 + C2H4 → CH2=CHC(CH3)2CH2CH2·  298           4.81E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(CH3)2CH2CH2· → CH2=CHC(·)(CH3)2 + C2H4  298           6.88E04   0.00E00  1
  2004SAE/REY426-444   CH2=CHCH(·)CH=CH2 + C2H4 → CH2=CHCH(CH=CH2)CH2CH2·  298           7.81E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH(CH=CH2)CH2CH2· → CH2=CHCH(·)CH=CH2 + C2H4  298           6.01E04   0.00E00  1
  2004SAE/REY426-444   CH2=CHC(CH3)(CH=CH2)CH2CH2· → CH2=CHC(CH3)(·)CH=CH2 + C2H4  298           5.13E04   0.00E00  1
  2004SAE/REY426-444   CH2=CHC(CH3)(·)CH=CH2 + C2H4 → CH2=CHC(CH3)(CH=CH2)CH2CH2·  298           7.40E04   0.00E00  2
  2004SAE/REY426-444   C2H4 + Benzyl → C6H5CH2CH2CH2·  298           4.49E04   0.00E00  2
  2004SAE/REY426-444   C6H5CH2CH2CH2· → C2H4 + Benzyl  298           9.09E04   0.00E00  1
  2004SAE/REY426-444   C2H4 + 1-phenylethyl → C6H5C(CH3)CH2CH2·  298           4.08E04   0.00E00  2
  2004SAE/REY426-444   C6H5C(CH3)CH2CH2· → C2H4 + 1-phenylethyl  298           8.50E04   0.00E00  1
  2004SAE/REY426-444   C6H5C(·)(CH3)CH3 + C2H4 → C6H5C(CH3)2CH2CH2·  298           4.19E04   0.00E00  2
  2004SAE/REY426-444   C6H5C(CH3)2CH2CH2· → C6H5C(·)(CH3)CH3 + C2H4  298           7.70E04   0.00E00  1
  2004SAE/REY426-444   C2H4 + CH2C≡CH → HC≡CCH2CH2CH2·  298           4.42E04   0.00E00  2
  2004SAE/REY426-444   HC≡CCH2CH2CH2· → C2H4 + CH2C≡CH  298           8.95E04   0.00E00  1
  2004SAE/REY426-444   C2H4 + CHCCH(·)CH3 → HC≡CCH(CH3)CH2CH2·  298           4.15E04   0.00E00  2
  2004SAE/REY426-444   HC≡CCH(CH3)CH2CH2· → C2H4 + CHCCH(·)CH3  298           8.22E04   0.00E00  1
  2004SAE/REY426-444   HC≡CC(·)(CH3)CH3 + C2H4 → HC≡CC(CH3)2CH2CH2·  298           3.80E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(CH3)2CH2CH2· → HC≡CC(·)(CH3)CH3 + C2H4  298           7.48E04   0.00E00  1
  2004SAE/REY426-444   C2H4 + C2H3CH2=CHCH2CH2·  298           1.63E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH2CH2·C2H4 + C2H3  298           1.53E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + CH2=C(·)CH3 → CH2=C(CH3)CH2CH2·  298           1.30E04   0.00E00  2
  2004SAE/REY426-444   CH2=C(CH3)CH2CH2· → C2H4 + CH2=C(·)CH3  298           1.42E05   0.00E00  1
  2004SAE/REY426-444   HC≡CCH2CH2· → C2H4 + ·C2H  298           2.40E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + Phenyl → C6H5CH2CH2·  298           6400   0.00E00  2
  2004SAE/REY426-444   C6H5CH2CH2· → C2H4 + Phenyl  298           1.62E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + ·CH31-C3H7  298           3.11E04   0.00E00  2
  2004SAE/REY426-444   1-C3H7C2H4 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   iso-C4H9CH3CH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   CH3CH=CH2 + ·CH3iso-C4H9  298           3.58E04   0.00E00  2
  2004SAE/REY426-444   iso-C4H8 + ·CH3Neopentyl  298           4.05E04   0.00E00  2
  2004SAE/REY426-444   Neopentyliso-C4H8 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   1,3-Butadiene + ·CH3CH2=CHCH(CH3)CH2·  298           3.65E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH(CH3)CH2·1,3-Butadiene + ·CH3  298           1.12E05   0.00E00  1
  2004SAE/REY426-444   CH2=C(CH3)CH=CH2 + ·CH3 → CH2=CHC(CH3)2CH2·  298           4.06E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(CH3)2CH2· → CH2=C(CH3)CH=CH2 + ·CH3  298           1.12E05   0.00E00  1
  2004SAE/REY426-444   Styrene + ·CH3 → C6H5CH(CH3)CH2·  298           4.01E04   0.00E00  2
  2004SAE/REY426-444   C6H5CH(CH3)CH2· → Styrene + ·CH3  298           1.23E05   0.00E00  1
  2004SAE/REY426-444   2-Phenylpropene + ·CH3 → C6H5C(CH3)2CH2·  298           4.43E04   0.00E00  2
  2004SAE/REY426-444   C6H5C(CH3)2CH2· → 2-Phenylpropene + ·CH3  298           1.23E05   0.00E00  1
  2004SAE/REY426-444   Vinylacetylene + ·CH3 → HC≡CC(CH3)CH2·  298           3.41E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(CH3)CH2· → Vinylacetylene + ·CH3  298           1.15E05   0.00E00  1
  2004SAE/REY426-444   CH2=C(CH3)C≡CH + ·CH3 → HC≡CC(CH3)2CH2·  298           3.97E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(CH3)2CH2· → CH2=C(CH3)C≡CH + ·CH3  298           1.17E05   0.00E00  1
  2004SAE/REY426-444   C2H2 + ·CH3 → CH3CH=C(·)H  298           3.76E04   0.00E00  2
  2004SAE/REY426-444   CH3CH=C(·)H → C2H2 + ·CH3  298           1.45E05   0.00E00  1
  2004SAE/REY426-444   CH3CCH + ·CH3 → (CH3)2C=CH·  298           4.49E04   0.00E00  2
  2004SAE/REY426-444   (CH3)2C=CH· → CH3CCH + ·CH3  298           1.41E05   0.00E00  1
  2004SAE/REY426-444   Vinylacetylene + ·CH3 → H2C=CHC(CH3)=CH·  298           4.37E04   0.00E00  2
  2004SAE/REY426-444   H2C=CHC(CH3)=CH· → Vinylacetylene + ·CH3  298           1.51E05   0.00E00  1
  2004SAE/REY426-444   CH2=C=CH2 + ·CH3·CH2C(CH3)=CH2  298           4.01E04   0.00E00  2
  2004SAE/REY426-444   1,3-Butadiyne + ·CH3 → HC≡CC(CH3)=CH·  298           4.36E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(CH3)=CH· → 1,3-Butadiyne + ·CH3  298           1.41E05   0.00E00  1
  2004SAE/REY426-444   ·CH2C(CH3)=CH2CH2=C=CH2 + ·CH3  298           2.38E05   0.00E00  1
  2004SAE/REY426-444   CH3CH=CH2 + ·CH3sec-C4H9  298           3.01E04   0.00E00  2
  2004SAE/REY426-444   sec-C4H9CH3CH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   iso-C4H8 + ·CH3(CH3)2C(·)CH2CH3  298           2.84E04   0.00E00  2
  2004SAE/REY426-444   (CH3)2C(·)CH2CH3iso-C4H8 + ·CH3  298           1.22E05   0.00E00  1
  2004SAE/REY426-444   1,3-Butadiene + ·CH3CH2=CHCH(·)CH2CH3  298           1.83E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH(·)CH2CH31,3-Butadiene + ·CH3  298           1.61E05   0.00E00  1
  2004SAE/REY426-444   CH2=C(CH3)CH=CH2 + ·CH3 → CH2=CHC(·)(CH3)CH2CH3  298           1.64E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(·)(CH3)CH2CH3CH2=C(CH3)CH=CH2 + ·CH3  298           1.59E05   0.00E00  1
  2004SAE/REY426-444   CH2=CHC(CH=CH2)=CH2 + ·CH3 → CH2=CHC(·)(CH=CH2)CH2CH3  298           9600   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(·)(CH=CH2)CH2CH3 → CH2=CHC(CH=CH2)=CH2 + ·CH3  298           1.93E05   0.00E00  1
  2004SAE/REY426-444   Styrene + ·CH3C6H5CH(·)CH2CH3  298           2.50E04   0.00E00  2
  2004SAE/REY426-444   C6H5CH(·)CH2CH3Styrene + ·CH3  298           1.58E05   0.00E00  1
  2004SAE/REY426-444   Vinylacetylene + ·CH3 → HC≡CC(·)HCH2CH3  298           1.74E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(·)HCH2CH3Vinylacetylene + ·CH3  298           1.54E05   0.00E00  1
  2004SAE/REY426-444   CH2=C(CH3)C≡CH + ·CH3 → HC≡CC(·)(CH3)CH2CH3  298           1.71E04   0.00E00  2
  2004SAE/REY426-444   HC≡CC(·)(CH3)CH2CH3CH2=C(CH3)C≡CH + ·CH3  298           1.56E05   0.00E00  1
  2004SAE/REY426-444   CH2=C=CH2 + ·CH3 → CH2=C(·)CH2CH3  298           3.37E04   0.00E00  2
  2004SAE/REY426-444   CH2=C(·)CH2CH3CH2=C=CH2 + ·CH3  298           1.35E05   0.00E00  1
  2004SAE/REY426-444   1,2-butadiene + ·CH3 → CH2=C(CH3)CH(·)CH3  298           3.60E04   0.00E00  2
  2004SAE/REY426-444   CH2=C(CH3)CH(·)CH31,2-butadiene + ·CH3  298           2.37E05   0.00E00  1
  2004SAE/REY426-444   CH2=C=C(CH3)2 + ·CH3 → CH2=C(CH3)C(·)(CH3)2  298           3.22E04   0.00E00  2
  2004SAE/REY426-444   CH2=C(CH3)C(·)(CH3)2 → CH2=C=C(CH3)2 + ·CH3  298           2.31E05   0.00E00  1
  2004SAE/REY426-444   C2H2 + ·CH3 → CH3CH2=CH(·)  298           3.76E04   0.00E00  2
  2004SAE/REY426-444   CH3CH2=CH(·) → C2H2 + ·CH3  298           1.45E05   0.00E00  1
  2004SAE/REY426-444   CH3CCH + ·CH3 → CH3CH=C(·)(CH3)  298           3.85E04   0.00E00  2
  2004SAE/REY426-444   CH3CH=C(·)(CH3) → CH3CCH + ·CH3  298           1.43E05   0.00E00  1
  2004SAE/REY426-444   Vinylacetylene + ·CH3 → CH2=CHC(·)=CHCH3  298           2.47E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(·)=CHCH3Vinylacetylene + ·CH3  298           1.75E05   0.00E00  1
  2004SAE/REY426-444   1,3-Butadiyne + ·CH3 → CH2=CHC(·)=CHCH3  298           2.34E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHC(·)=CHCH31,3-Butadiyne + ·CH3  298           1.67E05   0.00E00  1
  2004SAE/REY426-444   2-Phenylpropene + ·CH3 → C6H5C(·)(CH3)CH2CH3  298           2.47E04   0.00E00  2
  2004SAE/REY426-444   C6H5C(·)(CH3)CH2CH32-Phenylpropene + ·CH3  298           1.56E05   0.00E00  2
  2004SAE/REY426-444   C6H5CH2CH2· + C2H4 → C6H5(CH2)3CH2·  298           2.61E04   0.00E00  2
  2004SAE/REY426-444   C6H5(CH2)3CH2· → C6H5CH2CH2· + C2H4  298           1.22E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + ·C2H51-C4H9  298           2.79E04   0.00E00  2
  2004SAE/REY426-444   1-C4H9C2H4 + ·C2H5  298           1.19E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + 1-C3H71-C5H11  298           2.78E04   0.00E00  2
  2004SAE/REY426-444   1-C5H11C2H4 + 1-C3H7  298           1.21E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + iso-C4H9 → (CH3)2CCH2CH2CH2·  298           2.61E04   0.00E00  2
  2004SAE/REY426-444   (CH3)2CCH2CH2CH2· → C2H4 + iso-C4H9  298           1.18E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + Neopentyl → (CH3)3C(CH2)2CH2·  298           2.91E04   0.00E00  2
  2004SAE/REY426-444   (CH3)3C(CH2)2CH2· → C2H4 + Neopentyl  298           1.20E05   0.00E00  1
  2004SAE/REY426-444   (CH3)2CHCH=CH2 + ·CH3 → CH3CH2C(·)CH(CH3)2  298           2.96E04   0.00E00  2
  2004SAE/REY426-444   CH3CH2C(·)CH(CH3)2 → (CH3)2CHCH=CH2 + ·CH3  298           1.29E05   0.00E00  1
  2004SAE/REY426-444   (CH3)3CC(CH3)=CH2 + ·CH3 → (CH3)3CC(CH3)2CH2  298           4.54E04   0.00E00  2
  2004SAE/REY426-444   (CH3)3CC(CH3)2CH2(CH3)3CC(CH3)=CH2 + ·CH3  298           1.23E05   0.00E00  1
  2004SAE/REY426-444   (CH3)2CHCH=CH2 + ·CH3 → CH3CH(CH3)CH(CH3)CH2·  298           3.98E04   0.00E00  2
  2004SAE/REY426-444   CH3CH(CH3)CH(CH3)CH2· → (CH3)2CHCH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  Reference reaction:  → 1
  2004SAE/REY426-444   C2H4 + tert-C4H9 → (CH3)3CCH2CH2·  298           1.59E04   0.00E00  2
  Reference reaction:  → 1
  2004SAE/REY426-444   (CH3)3CCH2CH2· → C2H4 + tert-C4H9  298           1.00E05   0.00E00  1
  Reference reaction:  → 1
  2004SAE/REY426-444   CH3CH2C(·)(CH2CH3)CH2CH3 + C2H4 → CH3CH2C(CH2CH3)2CH2CH·  298           1.48E04   0.00E00  2
  Reference reaction:  → 1
  2004SAE/REY426-444   CH3CH2C(CH2CH3)2CH2CH· → CH3CH2C(·)(CH2CH3)CH2CH3 + C2H4  298           1.06E05   0.00E00  1
  Reference reaction:  → 1
  2004SAE/REY426-444   (CH3)3C-C(CH3)2CH2CH2· + C2H4 → (CH3)3C-C(CH3)2CH2CH2·  298           2.32E04   0.00E00  2
  Reference reaction:  → 1
  2004SAE/REY426-444   (CH3)3C-C(CH3)2CH2CH2· → (CH3)3C-C(CH3)2CH2CH2· + C2H4  298           8.82E04   0.00E00  1
  Reference reaction:  → 1
  2004SAE/REY426-444   (CH3)3CCH=CH2 + ·CH3 → (CH3)3CCH(CH3)CH2·  298           4.06E04   0.00E00  2
  Reference reaction:  → 1
  2004SAE/REY426-444   (CH3)3CCH(CH3)CH2· → (CH3)3CCH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  Reference reaction:  → 1

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