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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 Please do not cite the old paper anymore.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) → diethyl phthalate

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

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.0×101 10000 Brockbank (2013) L 1)
2.2×101 Chao et al. (2017) M
1.6×101 Duchowicz et al. (2020) V 187)
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
6.9×101 Yaws (2003) X 238)
1.2×101 Goldstein (1982) X 448)
1.2×101 5600 Goldstein (1982) X 299)
2.1×10−1 Ryan et al. (1988) C
5.8×10−1 Petrasek et al. (1983) C
3.4×101 Duchowicz et al. (2020) Q
1.5×101 Gharagheizi et al. (2012) Q
2.5×101 Zhang et al. (2010) Q 288) 289)
1.5×102 Zhang et al. (2010) Q 288) 290)
2.7×102 Zhang et al. (2010) Q 288) 291)
5.6×101 Zhang et al. (2010) Q 288) 292)
6.5×101 Gharagheizi et al. (2010) Q 247)
7.7×101 Hilal et al. (2008) Q
12000 Kühne et al. (2005) Q
5.8 Saçan et al. (2005) Q
2.1×101 Yao et al. (2002) Q 230)
1.6×101 Bartelt-Hunt et al. (2008) ? 21)
12000 Kühne et al. (2005) ?
6.9×101 Yaws (1999) ? 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).
  • Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
  • Chao, H.-P., Lee, J.-F., & Chiou, C. T.: Determination of the Henry’s law constants of low-volatility compounds via the measured air-phase transfer coefficients, Wat. Res., 120, 238–244, doi:10.1016/J.WATRES.2017.04.074 (2017).
  • 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).
  • Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
  • Gharagheizi, F., Eslamimanesh, A., Mohammadi, A. H., & Richon, D.: Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water, J. Chem. Thermodyn., 47, 295–299, doi:10.1016/J.JCT.2011.11.015 (2012).
  • 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., & 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), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Kühne, R., Ebert, R.-U., & 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. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • 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).
  • 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).
  • 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).
  • Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
  • Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & 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 (2023) for further details.

Notes

1) A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
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.
230) Yao et al. (2002) compared two QSPR methods and found that radial basis function networks (RBFNs) are better than multiple linear regression. In their paper, they provide neither a definition nor the unit of their Henry's law constants. Comparing the values with those that they cite from Yaws (1999), it is assumed that they use the variant Hvpx and the unit atm.
238) Value given here as quoted by Gharagheizi et al. (2010).
247) Calculated using a combination of a group contribution method and neural networks.
288) Data taken from the supplement.
289) Calculated using the EPI Suite (v4.0) method.
290) Calculated using the SPARC (v4.2) method.
291) Calculated using the COSMOtherm (v2.1) method.
292) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
299) Value given here as quoted by Staudinger and Roberts (1996).
448) Value given here as quoted by Hilal et al. (2008).

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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