Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article

Citation

Help

Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...

Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

 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

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
  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 + ·C2H5 → 1-C4H9  298           2.79E04   0.00E00  2
  2004SAE/REY426-444   C2H4 + ·C2H5 → 1-C4H9  1000           4.37E04      2
  2004SAE/REY426-444   iso-C4H9 → C2H4 + ·C2H5  1000           1.23E05      1
  2004SAE/REY426-444   1-C4H9 → C2H4 + ·C2H5  298           1.19E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + 2-C3H7 → 2-methylbutan-1-yl  298           2.25E04   0.00E00  2
  2004SAE/REY426-444   2-methylbutan-1-yl → C2H4 + 2-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 + C2H3 → CH2=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 + ·CH3 → 1-C3H7  298           3.11E04   0.00E00  2
  2004SAE/REY426-444   1-C3H7 → C2H4 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   iso-C4H9 → CH3CH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   CH3CH=CH2 + ·CH3 → iso-C4H9  298           3.58E04   0.00E00  2
  2004SAE/REY426-444   Isobutene + ·CH3 → Neopentyl  298           4.05E04   0.00E00  2
  2004SAE/REY426-444   Neopentyl → Isobutene + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   1,3-Butadiene + ·CH3 → CH2=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)=CH2 → CH2=C=CH2 + ·CH3  298           2.38E05   0.00E00  1
  2004SAE/REY426-444   CH3CH=CH2 + ·CH3 → sec-C4H9  298           3.01E04   0.00E00  2
  2004SAE/REY426-444   sec-C4H9 → CH3CH=CH2 + ·CH3  298           1.26E05   0.00E00  1
  2004SAE/REY426-444   Isobutene + ·CH3 → (CH3)2C(·)CH2CH3  298           2.84E04   0.00E00  2
  2004SAE/REY426-444   (CH3)2C(·)CH2CH3 → Isobutene + ·CH3  298           1.22E05   0.00E00  1
  2004SAE/REY426-444   1,3-Butadiene + ·CH3 → CH2=CHCH(·)CH2CH3  298           1.83E04   0.00E00  2
  2004SAE/REY426-444   CH2=CHCH(·)CH2CH3 → 1,3-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)CH2CH3 → CH2=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 + ·CH3 → C6H5CH(·)CH2CH3  298           2.50E04   0.00E00  2
  2004SAE/REY426-444   C6H5CH(·)CH2CH3 → Styrene + ·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(·)HCH2CH3 → Vinylacetylene + ·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)CH2CH3 → CH2=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(·)CH2CH3 → CH2=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(·)CH3 → 1,2-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(·)=CHCH3 → Vinylacetylene + ·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(·)=CHCH3 → 1,3-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)CH2CH3 → 2-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 + ·C2H5 → 1-C4H9  298           2.79E04   0.00E00  2
  2004SAE/REY426-444   1-C4H9 → C2H4 + ·C2H5  298           1.19E05   0.00E00  1
  2004SAE/REY426-444   C2H4 + 1-C3H7 → 1-C5H11  298           2.78E04   0.00E00  2
  2004SAE/REY426-444   1-C5H11 → C2H4 + 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
Search returned 125 records.