Dichloroacetic acid 2-methylpropyl ester


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
Δfgas-119.9 ± 2.3kcal/molCcbSmith, Bjellerup, et al., 1953Heat 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
Δfliquid-132.4 ± 2.0kcal/molCcbSmith, Bjellerup, et al., 1953Heat of formation derived by Cox and Pilcher, 1970
Quantity Value Units Method Reference Comment
Δcliquid-783.6 ± 1.0kcal/molCcbSmith, Bjellerup, et al., 1953Heat of formation derived by Cox and Pilcher, 1970
Δcliquid-782.6kcal/molCcbSchjanberg, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δvap12.5 ± 1.0kcal/molVSmith, Bjellerup, et al., 1953Heat of formation derived by Cox and Pilcher, 1970; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
12.3316.AStephenson and Malanowski, 1987Based on data from 301. to 456. K. See also Stull, 1947.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
301.8 to 456.4.982682099.14-34.712Stull, 1947Coefficents calculated by NIST from author's 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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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-10180.1028.8Komárek, Hornová, et al., 1982N2; Column length: 15. m; Column diameter: 0.22 mm

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

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Column type Active phase I Reference Comment
CapillarySE-301030.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C
CapillarySE-301030.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C

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

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Column type Active phase I Reference Comment
CapillaryOV-3511458.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C
CapillaryOV-3511458.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C

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]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [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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