2-Hexanol
- Formula: C6H14O
- Molecular weight: 102.1748
- IUPAC Standard InChIKey: QNVRIHYSUZMSGM-UHFFFAOYSA-N
- CAS Registry Number: 626-93-7
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: n-C4H9CH(OH)CH3; n-Butylmethylcarbinol; Hexanol-(2); sec-Hexyl alcohol; n-Hexan-2-ol; 2-Hexyl alcohol; Hexan-2-ol
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -79.71 ± 0.53 | kcal/mol | N/A | Wiberg, Wasserman, et al., 1984 | Value computed using ΔfHliquid° value of -392±0.88 kj/mol from Wiberg, Wasserman, et al., 1984 and ΔvapH° value of 58.47±2 kj/mol from missing citation. |
ΔfH°gas | -80.21 ± 0.53 | kcal/mol | N/A | Wiberg and Wasserman, 1981 | Value computed using ΔfHliquid° value of -394.1±0.88 kj/mol from Wiberg and Wasserman, 1981 and ΔvapH° value of 58.47±2 kj/mol from missing citation. |
ΔfH°gas | -78.85 ± 0.50 | kcal/mol | N/A | Sachek, Peshchenko, et al., 1974 | Value computed using ΔfHliquid° value of -388.4±0.75 kj/mol from Sachek, Peshchenko, et al., 1974 and ΔvapH° value of 58.47±2 kj/mol from missing citation. |
Condensed phase thermochemistry data
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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 | -93.68 ± 0.21 | kcal/mol | Cm | Wiberg, Wasserman, et al., 1984 | Heat of hydration, see Wiberg and Wasserman, 1981; ALS |
ΔfH°liquid | -94.19 ± 0.21 | kcal/mol | Cm | Wiberg and Wasserman, 1981 | ALS |
ΔfH°liquid | -92.84 ± 0.18 | kcal/mol | Ccb | Sachek, Peshchenko, et al., 1974 | Heat of combustion not reported; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
61.260 | 298.15 | Tanaka, Luo, et al., 1988 | DH |
62.223 | 298.15 | Ortega, 1986 | DH |
Gas phase ion energetics data
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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.80 ± 0.03 | PE | Ashmore and Burgess, 1977 | LLK |
10.24 | PE | Ashmore and Burgess, 1977 | Vertical value; LLK |
De-protonation reactions
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 372.8 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 366.2 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
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.
Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E.,
Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes,
J. Phys. Chem., 1984, 88, 3684-3688. [all data]
Wiberg and Wasserman, 1981
Wiberg, K.B.; Wasserman, D.J.,
Enthalpies of hydration of alkenes. 1. The n-hexenes,
J. Am. Chem. Soc., 1981, 103, 6563-6566. [all data]
Sachek, Peshchenko, et al., 1974
Sachek, A.I.; Peshchenko, A.D.; Andreevskii, D.N.,
Heats of formation of secondary pentanols and hexanols,
Russ. J. Phys. Chem. (Engl. Transl.), 1974, 48, 617. [all data]
Tanaka, Luo, et al., 1988
Tanaka, R.; Luo, B.; Benson, G.C.; Lu, B.C.-Y.,
Excess isobaric heat capacities and excess volumes of some hexanol + n-heptane mixtures,
Thermochim. Acta, 1988, 127, 15-23. [all data]
Ortega, 1986
Ortega, J.,
Excess molar heat capacities of the binary mixtures of cyclohexane with isomers of hexanol at 298.15 K,
Rev. Latinoam. Ing. Quim. Quim. Apl., 1986, 16, 307-315. [all data]
Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R.,
Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy,
J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]
Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W
. [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 ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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