Acetic acid, hexyl ester
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N
- CAS Registry Number: 142-92-7
- 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. - Isotopologues:
- Other names: n-Hexyl acetate; Hexyl acetate; Hexyl ethanoate; 1-Hexyl acetate; Acetic acid n-hexyl ester; n-Hexyl ethanoate; Hexyl alcohol, acetate; Hexylester kyseliny octove; Hexyl ester of acetic acid; NSC 7323; FEMA No. 2565
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Reaction 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: Eugene S. Domalski and Elizabeth D. Hearing
Error: Bad or missing data.
Phase change data
Go To: Top, Condensed phase thermochemistry data, Reaction 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:
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 443. ± 20. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 212.10 | K | N/A | Vasil'ev and Petrov, 1984 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 192.3 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 12.4 ± 0.07 | kcal/mol | GS | Krasnykh, Verevkin, et al., 2006 | Based on data from 274. to 309. K.; AC |
ΔvapH° | 12.5 | kcal/mol | GC | Koutek, Hoskovec, et al., 1997 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.2 | 318. | N/A | Arce, Blanco, et al., 1995 | Based on data from 303. to 444. K.; AC |
11.7 | 319. | A | Stephenson and Malanowski, 1987 | Based on data from 304. to 381. K.; AC |
11.0 | 387. | DTA | Meyer, Awe, et al., 1980 | Based on data from 378. to 459. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.739 | 212.1 | Domalski and Hearing, 1996 | AC |
Reaction thermochemistry data
Go To: Top, Condensed 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: C3H9Si+ + C8H16O2 = (C3H9Si+ • C8H16O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.4 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 32.0 | cal/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
35.5 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Vasil'ev and Petrov, 1984
Vasil'ev, I.A.; Petrov, V.M.,
Thermodynamic Properties of Oxygen-containing Organic Compounds, Handbook, Soedinenii: Khimya, Leningrad, p 240, 1984. [all data]
Bilterys and Gisseleire, 1935
Bilterys, R.; Gisseleire, J.,
Investigations on the Congelation Temperature of Organic Compounds,
Bull. Soc. Chim. Belg., 1935, 44, 567. [all data]
Krasnykh, Verevkin, et al., 2006
Krasnykh, Eugen L.; Verevkin, Sergey P.; Koutek, Bohumir; Doubsky, Jan,
Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates,
The Journal of Chemical Thermodynamics, 2006, 38, 6, 717-723, https://doi.org/10.1016/j.jct.2005.08.003
. [all data]
Koutek, Hoskovec, et al., 1997
Koutek, Bohumír; Hoskovec, Michal; Vrkocová, Pavlína; Feltl, Ladislav,
Gas chromatographic determination of vapour pressures of pheromone-like compounds IV. Acetates, a reinvestigation,
Journal of Chromatography A, 1997, 759, 1-2, 93-109, https://doi.org/10.1016/S0021-9673(96)00775-3
. [all data]
Arce, Blanco, et al., 1995
Arce, Alberto; Blanco, Antonio; Martinez-Ageitos, Jose; Soto, Ana,
Isobaric Vapor-Liquid Equilibria of Methanol + Hexyl Acetate and Ethanol + Hexyl Acetate,
J. Chem. Eng. Data, 1995, 40, 2, 515-518, https://doi.org/10.1021/je00018a036
. [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]
Meyer, Awe, et al., 1980
Meyer, Edwin F.; Awe, Michael J.; Wagner, Robert E.,
Cohesive energies in polar organic liquids. 4. n-Alkyl acetates,
J. Chem. Eng. Data, 1980, 25, 4, 371-374, https://doi.org/10.1021/je60087a030
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J.,
A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases,
Can. J. Chem., 1986, 74, 59. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature Tboil Boiling point Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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