Hexanoic acid, propyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
- IUPAC Standard InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N
- CAS Registry Number: 626-77-7
- 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: Propyl caproate; Propyl hexanoate; n-Propyl n-hexanoate; n-propyl hexanoate
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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:
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 | 460.30 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.3 K; TRC |
| Tboil | 458.7 | K | N/A | Gill and Dexter, 1934 | Uncertainty assigned by TRC = 1. K; TRC |
| Tboil | 458.7 | K | N/A | Gartenmeister, 1886 | Uncertainty assigned by TRC = 2. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 204.5 | K | N/A | Hoback, Parsons, et al., 1943 | Uncertainty assigned by TRC = 0.8 K; TRC |
| Tfus | 199.2 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.5 K; TRC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 12.6 | 330. | A | Stephenson and Malanowski, 1987 | Based on data from 315. to 394. K.; AC |
| 12.5 | 330. | N/A | Rose and Supina, 1961 | Based on data from 315. to 394. K. See also Boublik, Fried, et al., 1984.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 316.1 to 393.5 | 5.10891 | 2110.521 | -41.492 | Bonhorst, Althouse, et al., 1948 | Coefficents calculated by NIST from author's data. |
References
Go To: Top, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Gill and Dexter, 1934
Gill, A.H.; Dexter, F.P.,
Ind. Eng. Chem., 1934, 26, 881. [all data]
Gartenmeister, 1886
Gartenmeister, R.,
Investigation of the physical characterstics of liquid compounds: vi boiling point and specific volume of normal fatty acid esters,
Justus Liebigs Ann. Chem., 1886, 233, 249-315. [all data]
Hoback, Parsons, et al., 1943
Hoback, J.H.; Parsons, D.O.; Bartlett, J.F.,
Some esters of normal aliphatic alcohols and acids,
J. Am. Chem. Soc., 1943, 65, 1606-7. [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]
Rose and Supina, 1961
Rose, Arthur; Supina, W.R.,
Vapor Pressure and Vapor-Liquid Equilibrium Data for Methyl Esters of the Common Saturated Normal Fatty Acids.,
J. Chem. Eng. Data, 1961, 6, 2, 173-179, https://doi.org/10.1021/je60010a003
. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Bonhorst, Althouse, et al., 1948
Bonhorst, Carl W.; Althouse, Paul M.; Triebold, Howard O.,
Esters of Naturally Occurring Fatty Acids - Physical Properties of Methyl, Propyl, and Isopropyl Esters of C 6 to C 18 Saturated Fatty Acids,
Ind. Eng. Chem., 1948, 40, 12, 2379-2384, https://doi.org/10.1021/ie50468a031
. [all data]
Notes
Go To: Top, Phase change data, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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