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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 → Organic species with oxygen (O) → Esters (RCOOR) → diethyl phthalate

FORMULA:C12H14O4
CAS RN:84-66-2
STRUCTURE
(FROM NIST):
InChIKey:FLKPEMZONWLCSK-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
1.6×101 HSDB 2015 V
2.2×101 Mackay et al. 2006c V
4.1×101 Cousins and Mackay 2000 V
3.7×101 Staples et al. 1997 V
2.1×101 Lide and Frederikse 1995 V
1.0×102 Mackay et al. 1995 V
4.9×102 Wolfe et al. 1980 V
1.2×101 Goldstein 1982 X 181)
1.2×101 5600 Goldstein 1982 X 116)
2.1×10−1 Ryan et al. 1988 C
5.8×10−1 Petrasek et al. 1983 C
2.5×101 Zhang et al. 2010 Q 107) 108)
1.5×102 Zhang et al. 2010 Q 107) 109)
2.7×102 Zhang et al. 2010 Q 107) 110)
5.6×101 Zhang et al. 2010 Q 107) 111)
7.7×101 Hilal et al. 2008 Q
12000 Kühne et al. 2005 Q
5.8 Saçan et al. 2005 Q
12000 Kühne et al. 2005 ?

References

  • Cousins, I. and Mackay, D.: Correlating the physical-chemical properties of phthalate esters using the `three solubility' approach, Chemosphere, 41, 1389-1399, doi:10.1016/S0045-6535(00)00005-9, 2000.
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry's law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA, 1982.
  • 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.
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), http://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm, 2015.
  • 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.
  • Lide, D. R. and Frederikse, H. P. R., eds.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, 1995.
  • 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.
  • Petrasek, A. C., Kugelman, I. J., Austern, B. M., Pressley, T. A., Winslow, L. A., and Wise, R. H.: Fate of toxic organic compounds in wastewater treatment plants, J. Water Pollut. Control Fed., 55, 1286-1296, 1983.
  • Ryan, J. A., Bell, R. M., Davidson, J. M., and O'Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299-2323, doi:10.1016/0045-6535(88)90142-7, 1988.
  • Saçan, M. T., Özkul, M., and Erdem, S. S.: Physico-chemical properties of PCDD/PCDFs and phthalate esters, SAR QSAR Environ. Res., 16, 443-459, doi:10.1080/10659360500320602, 2005.
  • Staples, C. A., Peterson, D. R., Parkerton, T. F., and Adams, W. J.: The environmental fate of phthalate esters: A literature review, Chemosphere, 35, 667-749, doi:10.1016/S0045-6535(97)00195-1, 1997.
  • Wolfe, N. L., Burns, L. A., and Steen, W. C.: Use of linear free energy relationships and an evaluative model to assess the fate and transport of phthalate esters in the aquatic environment, Chemosphere, 9, 393-402, doi:10.1016/0045-6535(80)90022-3, 1980.
  • 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

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.
116) Value given here as quoted by Staudinger and Roberts (1996).
181) Value given here as quoted by Hilal et al. (2008).

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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