Acetic acid, chloro-, butyl ester
- Formula: C6H11ClO2
- Molecular weight: 150.603
- IUPAC Standard InChIKey: YJRGMUWRPCPLNH-UHFFFAOYSA-N
- CAS Registry Number: 590-02-3
- 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: n-Butyl chloroacetate; Butyl chloroacetate; Chloroacetic acid butyl ester; Monochloroacetic acid n-butyl ester; Chloroacetic acid n-butyl ester; 2-Chloroacetic acid, n-butyl ester
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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 | -128.7 ± 0.3 | kcal/mol | Ccr | Bjellerup and Smith, 1954 | At 293 K |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -817.1 ± 0.3 | kcal/mol | Ccr | Bjellerup and Smith, 1954 | At 293 K |
ΔcH°liquid | -817.00 ± 0.50 | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | Reanalyzed by Cox and Pilcher, 1970, Original value = -814.3 ± 0.5 kcal/mol |
ΔcH°liquid | -814. ± 0.08 | kcal/mol | Ccr | Smith, Bjellerup, et al., 1953 | |
ΔcH°liquid | -813.7 | 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 456.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 9.9 | kcal/mol | E | Schjanberg, 1935 | ALS |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
360. | 0.022 | American Tokyo Kasei, 1988 | BS |
Gas Chromatography
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: 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. | 1007. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 120. | 996. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 140. | 986. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 160. | 986. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 100. | 1014. | Haken, Madden, et al., 1983 | Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 140. | 994. | Haken, Madden, et al., 1983 | Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 180. | 1000. | Haken, Madden, et al., 1983 | Column length: 25. m; Column diameter: 0.22 mm |
Capillary | OV-101 | 80. | 1001.4 | Komárek, Hornová, et al., 1982 | N2; Column length: 15. m; Column diameter: 0.22 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 100. | 1472. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 120. | 1466. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 140. | 1500. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 160. | 1508. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 180. | 1510. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 200. | 1534. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1032. | Kornilova, Ukolov, et al., 2012 | 25. m/0.20 mm/0.33 μm, Helium, 45. C @ 1. min, 5. K/min, 280. C @ 2. min |
References
Go To: Top, 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.
Bjellerup and Smith, 1954
Bjellerup, L.; Smith, L.,
Heats of combustion of some organic chloro-compounds,
Kgl. Fysiograph. Sallskap. Lund Forh., 1954, 24, 1-13. [all data]
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]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
American Tokyo Kasei, 1988
American Tokyo Kasei,
TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]
Haken and Korhonen, 1986
Haken, J.R.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXXIII. Capillary chromatography of monochlorinated C1-C8 n-alkyl acetates, chloracetates, dichloroacetates and trichloroacetates,
J. Chromatogr., 1986, 357, 253-271, https://doi.org/10.1016/S0021-9673(01)95828-5
. [all data]
Haken, Madden, et al., 1983
Haken, J.K.; Madden, B.G.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XX. Capillary column studies of alkyl acetates, chloroacetates, dichloroacetates and trichloroacetates,
J. Chromatogr., 1983, 256, 221-229, https://doi.org/10.1016/S0021-9673(01)88235-2
. [all data]
Komárek, Hornová, et al., 1982
Komárek, K.; Hornová, L.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101,
J. Chromatogr., 1982, 244, 1, 142-147, https://doi.org/10.1016/S0021-9673(00)80131-4
. [all data]
Kornilova, Ukolov, et al., 2012
Kornilova, T.A.; Ukolov, A.I.; Kostikov, R.R.; Zenkevich, I.G.,
Stability of diazocarbonyl compounds under the conditions of gas chromatography and chromatography-mass spectrometry analysis,
Rus. J. General Chem., 2012, 82, 10, 1675-1685, https://doi.org/10.1134/S1070363212100088
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References
- Symbols used in this document:
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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