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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

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

R. Sander: Compilation of Henry's law constants (version 5.0.0) for water as solvent, Atmos. Chem. Phys., 23, 10901-12440 (2023), doi:10.5194/acp-23-10901-2023

The publication from 2023 replaces that from 2015, which is now obsolete. Please do not cite the old paper anymore.

Henry's Law Constants → Organic species with oxygen (O) → Esters (RCOOR) → bis(2-ethylhexyl)-phthalate

FORMULA:C24H38O4
TRIVIAL NAME: DEHP
CAS RN:117-81-7
STRUCTURE
(FROM NIST):
InChIKey:BJQHLKABXJIVAM-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.7×101 Duchowicz et al. (2020) V 187)
3.7×101 HSDB (2015) V
5.8×10−1 Mackay et al. (2006c) V
1.4×101 Saçan et al. (2005) V
2.5×10−1 Cousins and Mackay (2000) V
5.8×10−1 Staples et al. (1997) V
3.7×101 Mackay et al. (1995) V
6.7×10−1 Meylan and Howard (1991) V
5.4×10−2 Riederer (1990) V
2.2×101 Wolfe et al. (1980) V
3.4×101 Ryan et al. (1988) C
8.2×101 Petrasek et al. (1983) C
9.5 Duchowicz et al. (2020) Q
2.5×101 Saçan et al. (2005) Q
8.4×10−1 Meylan and Howard (1991) Q
3.7×101 Bartelt-Hunt et al. (2008) ? 21)

Data

The first column contains Henry's law solubility constant Hscp at the reference temperature of 298.15 K.
The second column contains the temperature dependence d ln Hs cp / d (1/T), also at the reference temperature.

References

  • Bartelt-Hunt, S. L., Knappe, D. R. U., & Barlaz, M. A.: A review of chemical warfare agent simulants for the study of environmental behavior, Crit. Rev. Environ. Sci. Technol., 38, 112–136, doi:10.1080/10643380701643650 (2008).
  • Cousins, I. & 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).
  • Duchowicz, P. R., Aranda, J. F., Bacelo, D. E., & Fioressi, S. E.: QSPR study of the Henry’s law constant for heterogeneous compounds, Chem. Eng. Res. Des., 154, 115–121, doi:10.1016/J.CHERD.2019.12.009 (2020).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Mackay, D., Shiu, W. Y., & 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, ISBN 1566700353 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • Meylan, W. M. & Howard, P. H.: Bond contribution method for estimating Henry’s law constants, Environ. Toxicol. Chem., 10, 1283–1293, doi:10.1002/ETC.5620101007 (1991).
  • Petrasek, A. C., Kugelman, I. J., Austern, B. M., Pressley, T. A., Winslow, L. A., & Wise, R. H.: Fate of toxic organic compounds in wastewater treatment plants, J. Water Pollut. Control Fed., 55, 1286–1296 (1983).
  • Riederer, M.: Estimating partitioning and transport of organic chemicals in the foliage/atmosphere system: discussion of a fugacity-based model, Environ. Sci. Technol., 24, 829–837, doi:10.1021/ES00076A006 (1990).
  • Ryan, J. A., Bell, R. M., Davidson, J. M., & 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., & 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., & 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., & 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).

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 (2023) for further details.

Notes

21) Several references are given in the list of Henry's law constants but not assigned to specific species.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.

The numbers of the notes are the same as in Sander (2023). References cited in the notes can be found here.

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