2-Butyl radical
- Formula: C4H9
- Molecular weight: 57.1143
- IUPAC Standard InChI: InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3
- IUPAC Standard InChIKey: ULOIAOPTGWSNHU-UHFFFAOYSA-N
- CAS Registry Number: 2348-55-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 69. ± 2. | kJ/mol | N/A | Tsang, 1996 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to C4H9+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°(+) ion | 766. ± 4. | kJ/mol | N/A | N/A |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| -0.129 ± 0.092 | D-EA | DePuy, Gronert, et al., 1989 | The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.25 ± 0.02 | PE | Schultz, Houle, et al., 1984 | LBLHLM |
| 7.41 ± 0.05 | EI | Lossing and Semeluk, 1970 | RDSH |
| 7.59 ± 0.03 | PE | Schultz, Houle, et al., 1984 | Vertical value; LBLHLM |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tsang, 1996
Tsang, W.,
Heats of Formation of Organic Free Radicals by Kinetic Methods
in Energetics of Organic Free Radicals, Martinho Simoes, J.A.; Greenberg, A.; Liebman, J.F., eds., Blackie Academic and Professional, London, 1996, 22-58. [all data]
DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R.,
The Gas Phase Acidities of the Alkanes,
J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003
. [all data]
Seetula, Russell, et al., 1990
Seetula, J.A.; Russell, J.J.; Gutman, D.,
Kinetics and Thermochemistry of the Reactions of Alkyl Radicals with HI: A Reconciliation of the Alkyl Radical Heats of Formation,
J. Am. Chem. Soc., 1990, 112, 4, 1347, https://doi.org/10.1021/ja00160a009
. [all data]
Schultz, Houle, et al., 1984
Schultz, J.C.; Houle, F.A.; Beauchamp, J.L.,
Photoelectron spectroscopy of 1-propyl, 1-butyl, isobutyl, neopentyl and 2-butyl radicals: Free radical precursors to high energy carbonium ion isomers,
J. Am. Chem. Soc., 1984, 106, 3917. [all data]
Lossing and Semeluk, 1970
Lossing, F.P.; Semeluk, G.P.,
Free radicals by mass spectrometry. XLII.Ionization potentials and ionic heats of formation for C1-C4 alkyl radicals,
Can. J. Chem., 1970, 48, 955. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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