Trichloroaetic acid isopropyl ester

• Formula: C₅H₇Cl₃O₂
• Molecular weight: 205.467
• IUPAC Standard InChI: InChI=1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3 Copy

  
• IUPAC Standard InChIKey: JYXIYFNAIFVCAN-UHFFFAOYSA-N Copy
• CAS Registry Number: 3974-99-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Acetic acid, trichloro-, 1-methylethyl ester; Acetic acid, trichloro-, isopropyl ester; Isopropyl trichloroacetate; 1-Methylethyl trichloroacetate; Trichloroacetic acid, isopropyl ester
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• Information on this page:
  • Condensed phase thermochemistry data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Phase change data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

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

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, polar column, temperature ramp

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References

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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]

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]

Korhonen, 1984
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C₃-C₅ Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 1984, 288, 51-69, https://doi.org/10.1016/S0021-9673(01)93681-7 . [all data]

Notes

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• Symbols used in this document:
  

  ΔcH°liquid	Enthalpy of combustion of liquid 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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