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Henry's Law Constants

Rolf Sander

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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 → Hydrocarbons (C, H) → Alkanes → 2,2,4-trimethylpentane

FORMULA:C8H18
TRIVIAL NAME: isooctane
CAS RN:540-84-1
STRUCTURE
(FROM NIST):
InChIKey:NHTMVDHEPJAVLT-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
3.0×10−6 Mackay and Shiu 1981 L
4.6×10−6 Guitart et al. 1989 M 19)
3.3×10−6 Mackay et al. 2006a V
3.3×10−6 Mackay et al. 1993 V
3.1×10−6 Eastcott et al. 1988 V
3.3×10−6 Hine and Mookerjee 1975 V
3.2×10−6 Mackay and Leinonen 1975 V
3.3×10−6 Zhang et al. 2010 Q 107) 108)
1.7×10−6 Zhang et al. 2010 Q 107) 109)
2.2×10−5 Zhang et al. 2010 Q 107) 110)
1.6×10−5 Zhang et al. 2010 Q 107) 111)
1.2×10−6 Hilal et al. 2008 Q
4700 Kühne et al. 2005 Q
2.9×10−6 Nirmalakhandan and Speece 1988a Q
4000 Kühne et al. 2005 ?
2.9×10−6 Yaws and Yang 1992 ? 92)

References

  • Eastcott, L., Shiu, W. Y., and Mackay, D.: Environmentally relevant physical-chemical properties of hydrocarbons: A review of data and development of simple correlations, Oil Chem. Pollut., 4, 191-216, doi:10.1016/S0269-8579(88)80020-0, 1988.
  • 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.
  • Hine, J. and Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292-298, doi:10.1021/JO00891A006, 1975.
  • 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.
  • Mackay, D. and Leinonen, P. J.: Rate of evaporation of low-solubility contaminants from water bodies to atmosphere, Environ. Sci. Technol., 9, 1178-1180, doi:10.1021/ES60111A012, 1975.
  • Mackay, D. and Shiu, W. Y.: A critical review of Henry's law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175-1199, doi:10.1063/1.555654, 1981.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals , Lewis Publishers, Boca Raton, 1993.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons , CRC/Taylor & Francis Group, 2006a.
  • 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.
  • Yaws, C. L. and Yang, H.-C.: Henry's law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181-206, Gulf Publishing Company, Houston, TX, 1992.
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., and Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514-520, doi:10.1016/J.ENVINT.2010.03.010, 2010.

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

19) Value at T = 310 K.
92) Yaws and Yang (1992) give several references for the Henry's law constants but don't assign them to specific species.
107) Data taken from the supplement.
108) Calculated using the EPI Suite (v4.0) method.
109) Calculated using the SPARC (v4.2) method.
110) Calculated using the COSMOtherm (v2.1) method.
111) Calculated using the ABSOLV (ADMEBoxes v4.1) method.

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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