2-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N
- CAS Registry Number: 543-49-7
- 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. - Stereoisomers:
- Other names: s-Heptyl alcohol; Amyl methyl carbinol; Methyl amyl carbinol; 2-Heptyl alcohol; 2-Hydroxyheptane; CH3(CH2)4CHOHCH3; Heptanol-2; n-Heptan-2-ol; Heptan-2-ol; 1-Methylhexanol; NSC 2220
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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 | -355.4 ± 2.1 | kJ/mol | N/A | Wiberg, Wasserman, et al., 1984 | Value computed using ΔfHliquid° value of -416.9±0.67 kj/mol from Wiberg, Wasserman, et al., 1984 and ΔvapH° value of 61.5±2 kj/mol from sec-alkanol correlation. |
Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 432. ± 3. | K | AVG | N/A | Average of 13 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 608.3 ± 0.6 | K | N/A | Gude and Teja, 1995 | |
Tc | 608.6 | K | N/A | Rosenthal and Teja, 1990 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tc | 608.3 | K | N/A | Rosenthal and Teja, 1989 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tc | 608.38 | K | N/A | Teja, Lee, et al., 1989 | TRC |
Tc | 611.4 | K | N/A | Smith, Anselme, et al., 1986 | Uncertainty assigned by TRC = 0.25 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.2 ± 0.2 | bar | N/A | Gude and Teja, 1995 | |
Pc | 30.21 | bar | N/A | Rosenthal and Teja, 1990 | Uncertainty assigned by TRC = 0.20 bar; TRC |
Pc | 30.21 | bar | N/A | Rosenthal and Teja, 1989 | Uncertainty assigned by TRC = 0.20 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.442 | l/mol | N/A | Gude and Teja, 1995 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.26 ± 0.02 | mol/l | N/A | Gude and Teja, 1995 | |
ρc | 2.26 | mol/l | N/A | Smith, Anselme, et al., 1986 | Uncertainty assigned by TRC = 0.17 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 62.1 ± 0.4 | kJ/mol | GS | Verevkin and Schick, 2007 | Based on data from 275. to 312. K.; AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
66.1 | 259. | N/A | N'Guimbi, Berro, et al., 1999 | Based on data from 244. to 338. K.; AC |
51.6 | 372. | A | Stephenson and Malanowski, 1987 | Based on data from 357. to 431. K. See also Brazhnikov, Andreevskii, et al., 1975.; AC |
54.4 | 366. | N/A | Sachek, Markovnik, et al., 1984 | Based on data from 351. to 433. K.; AC |
59.8 | 338. | N/A | Wilhoit and Zwolinski, 1973 | Based on data from 323. to 433. K.; AC |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.70 ± 0.03 | PE | Ashmore and Burgess, 1977 | LLK |
10.24 | PE | Ashmore and Burgess, 1977 | Vertical value; LLK |
De-protonation reactions
C7H15O- + =
By formula: C7H15O- + H+ = C7H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1558. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1531. ± 8.8 | kJ/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, Phase change 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]
Gude and Teja, 1995
Gude, M.; Teja, A.S.,
Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols,
J. Chem. Eng. Data, 1995, 40, 1025-1036. [all data]
Rosenthal and Teja, 1990
Rosenthal, D.J.; Teja, A.S.,
The Critical Pressures and temperatures of Isomeric Alkanols,
Ind. Eng. Chem. to be published 1990 1990, 1990. [all data]
Rosenthal and Teja, 1989
Rosenthal, D.J.; Teja, A.S.,
Critical pressures and temperatures of isomeric alkanols,
Ind. Eng. Chem. Res., 1989, 28, 1693. [all data]
Teja, Lee, et al., 1989
Teja, A.S.; Lee, R.J.; Rosenthal, D.J.; Anselme, M.J.,
Correlation of the Critical Properties of Alkanes and Alkanols
in 5th IUPAC Conference on Alkanes and AlkanolsGradisca, 1989. [all data]
Smith, Anselme, et al., 1986
Smith, R.L.; Anselme, M.J.; Teja, A.S.,
The Critical Temperatures of Isomeric Pentanols and Heptanols,
Fluid Phase Equilib., 1986, 31, 161. [all data]
Verevkin and Schick, 2007
Verevkin, Sergey P.; Schick, Christoph,
Vapour pressures and heat capacity measurements on the C7--C9 secondary aliphatic alcohols,
The Journal of Chemical Thermodynamics, 2007, 39, 5, 758-766, https://doi.org/10.1016/j.jct.2006.10.007
. [all data]
N'Guimbi, Berro, et al., 1999
N'Guimbi, J.; Berro, C.; Mokbel, I.; Rauzy, E.; Jose, J.,
Experimental vapour pressures of 13 secondary and tertiary alcohols---correlation and prediction by a group contribution method,
Fluid Phase Equilibria, 1999, 162, 1-2, 143-158, https://doi.org/10.1016/S0378-3812(99)00168-5
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Brazhnikov, Andreevskii, et al., 1975
Brazhnikov, M.M.; Andreevskii, D.N.; Sachek, A.I.; Peshchenko, A.D.,
Zh. Prikl. Khim. (Leningrad), 1975, 48, 10, 2181. [all data]
Sachek, Markovnik, et al., 1984
Sachek, A.I.; Markovnik, V.S.; Peshchenko, A.D.; Shvaro, A.V.; Andreevskii, D.N.,
Khim. Prom-st. (Moscow), 1984, 337. [all data]
Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J.,
Physical and thermodynamic properties of aliphatic alcohols,
J. Phys. Chem. Ref. Data Suppl., 1973, 1, 2, 1. [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, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature Vc Critical volume ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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