Butanoic acid, 2-methyl-, ethyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChI: InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
- IUPAC Standard InChIKey: HCRBXQFHJMCTLF-UHFFFAOYSA-N
- CAS Registry Number: 7452-79-1
- 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:
- Stereoisomers:
- Other names: Butyric acid, 2-methyl-, ethyl ester; Ethyl α-methylbutyrate; Ethyl 2-methylbutanoate; Ethyl 2-methylbutyrate; 2-Methylbutanoic acid ethyl ester; NSC 1103
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Condensed phase thermochemistry data
Go To: Top, 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:
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 | -133.94 ± 0.33 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1992 | See 90BEC/VER; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1002.62 ± 0.32 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1992 | See 90BEC/VER; Corresponding ΔfHºliquid = -133.94 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -1001.1 ± 2.0 | kcal/mol | Ccb | Hancock, Watson, et al., 1954 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1001. kcal/mol; Heat of formation derived by Cox and Pilcher, 1970; Corresponding ΔfHºliquid = -135.46 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 |
|---|---|---|---|
| 78.25 | 298.15 | Verevkin, Beckhaus, et al., 1992 | DH |
Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 406.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Tboil | 406.05 | K | N/A | Hancock, Watson, et al., 1954, 2 | Uncertainty assigned by TRC = 0.4 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 10.59 ± 0.07 | kcal/mol | V | Verevkin, Beckhaus, et al., 1992 | See 90BEC/VER; ALS |
| ΔvapH° | 10.6 | kcal/mol | N/A | Verevkin, Beckhaus, et al., 1992 | DRB |
| ΔvapH° | 15.5 | kcal/mol | GS | Verevkin, Beckhaus, et al., 1992 | Based on data from 288. to 308. K.; AC |
| ΔvapH° | 10.6 ± 0.3 | kcal/mol | V | Hancock, Watson, et al., 1954 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Verevkin, Beckhaus, et al., 1992
Verevkin, S.P.; Beckhaus, H.-D.; Ruchardt, C.,
Geminale substituenteneffekte Teil 5α. Standardbildungsenthalpien von alkylsubstituierten Malonsaure- und α-aminocarbonsaureestern,
Thermochim. Acta, 1992, 197, 27-39. [all data]
Hancock, Watson, et al., 1954
Hancock, C.K.; Watson, G.M.; Gilby, R.F.,
Heats of combustion of five-carbon fatty acids and their methyl and ethyl esters,
J. Phys. Chem., 1954, 58, 127-129. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Hancock, Watson, et al., 1954, 2
Hancock, C.K.; Watson, G.M.; Gilby, R.F.,
Heats of Combustion of Five-Carbon Fatty Acids and Their Methyl and Ethyl Esters,
J. Phys. Chem., 1954, 58, 127. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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