Butanoic acid, 4-chloro, propyl ester
- Formula: C7H13ClO2
- Molecular weight: 164.630
- IUPAC Standard InChI: InChI=1S/C7H13ClO2/c1-2-6-10-7(9)4-3-5-8/h2-6H2,1H3
- IUPAC Standard InChIKey: RGFHUYWGQUDWDL-UHFFFAOYSA-N
- CAS Registry Number: 3153-35-3
- 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: Propyl 4-chlorobutanoate; n-Propyl-4-chlorobutyrate
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -128.6 ± 2.3 | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | Heat of formation derived by Cox and Pilcher, 1970 |
Condensed 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -141.4 ± 2.0 | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | Heat of formation derived by Cox and Pilcher, 1970 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -966.7 ± 2.0 | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | Reanalyzed by Cox and Pilcher, 1970, Original value = -965.5 ± 2.0 kcal/mol; Heat of formation derived by Cox and Pilcher, 1970 |
| ΔcH°liquid | -964.8 | kcal/mol | Ccb | Schjanberg, 1935 |
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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 12.8 ± 1.0 | kcal/mol | V | Smith, Bjellerup, et al., 1953 | Heat of formation derived by Cox and Pilcher, 1970 |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 1117. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 120. | 1117. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 140. | 1102. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 160. | 1100. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 80. | 1110. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [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]
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]
Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 320, 2, 325-334, https://doi.org/10.1016/S0021-9673(01)90510-2
. [all data]
Notes
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- Symbols used in this document:
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 ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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