Isopropyl acetate
- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChI: InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
- IUPAC Standard InChIKey: JMMWKPVZQRWMSS-UHFFFAOYSA-N
- CAS Registry Number: 108-21-4
- 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: Acetic acid, 1-methylethyl ester; Acetic acid, isopropyl ester; 2-Acetoxypropane; 2-Propyl acetate; CH3COOCH(CH3)2; Acetate d'isopropyle; Isopropile(acetato di); Isopropyl ethanoate; Isopropyl (acetate d'); Isopropylacetaat; Isopropylacetat; Isopropylester kyseliny octove; UN 1220; Isopropyl ester of acetic acid; sec-Propyl acetate; Acetic acid, 2-propyl ester; 1-Methylethyl acetate; NSC 9295
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Gas phase thermochemistry data
Go To: Top, 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -117.0 ± 0.88 | kcal/mol | N/A | Butwill and Rockenfeller, 1970 | Value computed using ΔfHliquid° value of -526.9±3.7 kj/mol from Butwill and Rockenfeller, 1970 and ΔvapH° value of 37.2±0.2 kj/mol from missing citation.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 36.881 ± 0.055 | 361.35 | von Geiseler G., 1973 | GT |
| 38.000 ± 0.057 | 376.91 | ||
| 39.099 ± 0.060 | 392.36 | ||
| 40.380 ± 0.060 | 411.00 |
Condensed phase thermochemistry data
Go To: Top, Gas 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 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 | -125.94 ± 0.89 | kcal/mol | Ccb | Butwill and Rockenfeller, 1970 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -685.91 ± 0.98 | kcal/mol | Ccb | Butwill and Rockenfeller, 1970 | Corresponding ΔfHºliquid = -125.92 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -688.2 | kcal/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -123.6 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 46.99 | 298.15 | Fuchs, 1979 | DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Butwill and Rockenfeller, 1970
Butwill, M.E.; Rockenfeller, J.D.,
Heats of combustion and formation of ethyl acetate and isopropyl acetate,
Thermochim. Acta, 1970, 1, 289-295. [all data]
von Geiseler G., 1973
von Geiseler G.,
The heat capacity and the heat of vaporization of isomeric butylmethylketones and propylacetates,
Z. Phys. Chem. (Leipzig), 1973, 252, 170-176. [all data]
Schjanberg, 1935
Schjanberg, E.,
Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester.,
Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [all data]
Fuchs, 1979
Fuchs, R.,
Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K,
J. Chem. Thermodyn., 1979, 11, 959-961. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid 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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