MPG

Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

Notes

References

Errata

Contact, Impressum, Acknowledgements

When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015

Henry's Law Constants → Organic species with oxygen (O) → Esters (RCOOR) → ethyl ethanoate

FORMULA:CH3COOC2H5
TRIVIAL NAME: ethyl acetate
CAS RN:141-78-6
STRUCTURE
(FROM NIST):
InChIKey:XEKOWRVHYACXOJ-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
5.9×10−2 5900 Sander et al. 2011 L
6.2×10−2 5500 Fenclová et al. 2014 M
5.1×10−2 Aprea et al. 2007 M
5.9×10−2 5900 Kutsuna et al. 2005 M
Dewulf et al. 1999 M 141)
4.4×10−2 3900 Kolb et al. 1992 M 102)
4.3×10−2 Guitart et al. 1989 M 19)
5.8×10−2 5300 Kieckbusch and King 1979 M
5.7×10−2 Nelson and Hoff 1968 M 115)
7.4×10−2 Butler and Ramchandani 1935 M
7.3×10−2 Mackay et al. 2006c V
7.3×10−2 Mackay et al. 1995 V
3.6×10−1 Hwang et al. 1992 V
4.7×10−2 5700 Janini and Quaddora 1986 X 116)
3.6×10−2 Hilal et al. 2008 Q
4800 Kühne et al. 2005 Q
4.1×10−2 Nirmalakhandan and Speece 1988a Q
5200 Kühne et al. 2005 ?
8.8×10−2 Hoff et al. 1993 ? 7)
5.8×10−2 Abraham et al. 1990 ?

References

  • Abraham, M. H., Whiting, G. S., Fuchs, R., and Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291-300, doi:10.1039/P29900000291, 1990.
  • Aprea, E., Biasioli, F., Märk, T. D., and Gasperi, F.: PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients, Int. J. Mass Spectrom., 262, 114-121, doi:10.1016/J.IJMS.2006.10.016, 2007.
  • Butler, J. A. V. and Ramchandani, C. N.: The solubility of non-electrolytes. Part II. The influence of the polar group on the free energy of hydration of aliphatic compounds, J. Chem. Soc., pp. 952-955, doi:10.1039/JR9350000952, 1935.
  • Dewulf, J., van Langenhove, H., and Everaert, P.: Determination of Henry's law coefficients by combination of the equilibrium partitioning in closed systems and solid-phase microextraction techniques, J. Chromatogr. A, 830, 353-363, doi:10.1016/S0021-9673(98)00877-2, 1999.
  • Fenclová, D., Blahut, A., Vrbka, P., Dohnal, V., and Böhme, A.: Temperature dependence of limiting activity coefficients, Henry's law constants, and related infinite dilution properties of C4-C6 isomeric n-alkyl ethanoates/ethyl n-alkanoates in water. Measurement, critical compilation, correlation, and recommended data, Fluid Phase Equilib., 375, 347-359, doi:10.1016/J.FLUID.2014.05.023, 2014.
  • Guitart, R., Puigdemont, F., and Arboix, M.: Rapid headspace gas chromatographic method for the determination of liquid/gas partition coefficients, J. Chromatogr., 491, 271-280, doi:10.1016/S0378-4347(00)82845-5, 1989.
  • Hilal, S. H., Ayyampalayam, S. N., and Carreira, L. A.: Air-liquid partition coefficient for a diverse set of organic compounds: Henry's law constant in water and hexadecane, Environ. Sci. Technol., 42, 9231-9236, doi:10.1021/ES8005783, 2008.
  • Hoff, J. T., Mackay, D., Gillham, R., and Shiu, W. Y.: Partitioning of organic chemicals at the air-water interface in environmental systems, Environ. Sci. Technol., 27, 2174-2180, doi:10.1021/ES00047A026, 1993.
  • Hwang, Y.-L., Olson, J. D., and Keller, II, G. E.: Steam stripping for removal of organic pollutants from water. 2. Vapor-liquid equilibrium data, Ind. Eng. Chem. Res., 31, 1759-1768, doi:10.1021/IE00007A022, 1992.
  • Janini, G. M. and Quaddora, L. A.: Determination of activity coefficients of oxygenated hydrocarbons by liquid-liquid chromatography, J. Liq. Chromatogr., 9, 39-53, doi:10.1080/01483918608076621, 1986.
  • Kühne, R., Ebert, R.-U., and Schüürmann, G.: Prediction of the temperature dependency of Henry's law constant from chemical structure, Environ. Sci. Technol., 39, 6705-6711, doi:10.1021/ES050527H, 2005.
  • Kieckbusch, T. G. and King, C. J.: An improved method of determining vapor liquid equilibria for dilute organics in aqueous solution, J. Chromatogr. Sci., 17, 273-276, doi:10.1093/CHROMSCI/17.5.273, 1979.
  • Kolb, B., Welter, C., and Bichler, C.: Determination of partition coefficients by automatic equilibrium headspace gas chromatography by vapor phase calibration, Chromatographia, 34, 235-240, doi:10.1007/BF02268351, 1992.
  • Kutsuna, S., Chen, L., Abe, T., Mizukado, J., Uchimaru, T., Tokuhashi, K., and Sekiya, A.: Henry's law constants of 2,2,2-trifluoroethyl formate, ethyl trifluoroacetate, and non-fluorinated analogous esters, Atmos. Environ., 39, 5884-5892, doi:10.1016/J.ATMOSENV.2005.06.021, 2005.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds , Lewis Publishers, Boca Raton, 1995.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds , CRC/Taylor & Francis Group, 2006c.
  • Nelson, P. E. and Hoff, J. E.: Food volatiles: Gas chromatographic determination of partition coefficients in water-lipid systems, Int. J. Mass Spectrom., 228, 479-482, doi:10.1111/J.1365-2621.1968.TB03659.X, 1968.
  • Nirmalakhandan, N. N. and Speece, R. E.: QSAR model for predicting Henry's constant, Environ. Sci. Technol., 22, 1349-1357, doi:10.1021/ES00176A016, 1988a.
  • Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., and Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 17, JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, http://jpldataeval.jpl.nasa.gov, 2011.

Type

Table entries are sorted according to reliability of the data, listing the most reliable type first: L) literature review, M) measured, V) VP/AS = vapor pressure/aqueous solubility, R) recalculation, T) thermodynamical calculation, X) original paper not available, C) citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1 of Sander (2015) for further details.

Notes

7) Several references are given in the list of Henry's law constants but not assigned to specific species.
19) Value at T = 310 K.
102) Extrapolated from data measured between 40 °C and 80 °C.
115) Value at T = 301 K.
116) Value given here as quoted by Staudinger and Roberts (1996).
141) The values of Dewulf et al. (1999) are not used here because, according to them, the calculated regression does not match the theoretical expectation for this species.

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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