Hexane, 1-bromo-
- Formula: C6H13Br
- Molecular weight: 165.071
- IUPAC Standard InChI: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
- IUPAC Standard InChIKey: MNDIARAMWBIKFW-UHFFFAOYSA-N
- CAS Registry Number: 111-25-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: n-Hexyl bromide; Hexyl bromide; 1-Bromohexane; 1-Hexyl bromide; Bromohexane
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -35.88 ± 0.49 | kcal/mol | Ccr | Bjellerup, 1961 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -46.48 ± 0.39 | kcal/mol | Ccr | Bjellerup, 1961 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -961.91 ± 0.38 | kcal/mol | Ccr | Bjellerup, 1961 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 108.25 | cal/mol*K | N/A | Deese, 1931 | Extrapolation below 100 K, 58.12 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 52.51 | 298.15 | Shehatta, 1993 | DH |
| 48.650 | 298.8 | Deese, 1931 | T = 95 to 290 K. Value is unsmoothed experimental datum.; DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed 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 by: Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.91 | EST | Luo and Pacey, 1992 |
| 10.06 ± 0.05 | EI | Holmes and Lossing, 1991 |
References
Go To: Top, Gas phase thermochemistry data, Condensed 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.
Bjellerup, 1961
Bjellerup, L.,
Heats of combustion and formation of the 1-bromoalkanes from C4 through C8,
Acta Chem. Scand., 1961, 15, 231-241. [all data]
Deese, 1931
Deese, R.F., Jr.,
Thermal energy studies. IV. Comparison of continuous and discontinuous methods of measuring heat capacities. Heat capacities of some alphatic bromides,
J. Am. Chem. Soc., 1931, 53, 3673-3683. [all data]
Shehatta, 1993
Shehatta, I.,
Heat capacity at constant pressure of some halogen compounds,
Thermochim. Acta, 1993, 213, 1-10. [all data]
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P.,
Ionization energies of homologous organic compounds and correlation with molecular size,
Org. Mass Spectrom., 1991, 26, 537. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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