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Henry's Law Constants

www.henrys-law.org

Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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 Please do not cite the old paper anymore.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 ConstantsHydrocarbons (C, H)Polynuclear aromatics → acenaphthene

FORMULA:C12H10
CAS RN:83-32-9
STRUCTURE
(FROM NIST):
InChIKey:CWRYPZZKDGJXCA-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.4×10−2 6500 Schwardt et al. (2021) L 1)
7.2×10−2 5400 Brockbank (2013) L
7.2×10−2 Ma et al. (2010b) L 368)
7.0×10−2 Ma et al. (2010b) L 369)
5.5×10−2 6500 Fogg and Sangster (2003) L
4.2×10−2 Mackay and Shiu (1981) L
2.6×10−1 Lee et al. (2012) M
5.4×10−2 6600 Bamford et al. (1999a) M
6.2×10−2 Shiu and Mackay (1997) M
1.1×10−1 Zhang and Pawliszyn (1993) M
1.6×10−1 Fendinger and Glotfelty (1990) M
6.4×10−3 Mackay and Shiu (1981) M
4.1×10−2 Warner et al. (1980) M
6.8×10−2 Mackay et al. (1979) M
8.2×10−2 Mackay et al. (2006a) V
8.2×10−2 Shiu and Ma (2000) V
8.2×10−2 Shiu and Mackay (1997) V
1.2×10−2 Hwang et al. (1992) V
9.5×10−2 Eastcott et al. (1988) V
8.2×10−2 Cabani et al. (1981) V
1.2×10−1 Hine and Mookerjee (1975) V
1.2×10−1 6000 Wauchope and Haque (1972) V
3.4×10−2 2900 Paasivirta et al. (1999) T
4.1×10−2 2800 Goldstein (1982) X 299)
5.2×10−2 McCarty (1980) X 370)
6.4×10−2 HSDB (2015) C
4.1×10−2 Smith et al. (1993) C
4.0×10−2 Ryan et al. (1988) C
4.1×10−2 Shen (1982) C
2.4×10−1 Keshavarz et al. (2022) Q
4.8×10−2 Duchowicz et al. (2020) Q
9.2×10−2 Abraham et al. (2019) Q
3.4×10−2 Parnis et al. (2015) Q 371)
9.2×10−2 Gharagheizi et al. (2012) Q
2.9×10−2 Schröder et al. (2010) Q 365)
2.2×10−1 Hilal et al. (2008) Q
4.4×10−2 Modarresi et al. (2007) Q 68)
5500 Kühne et al. (2005) Q
6.7×10−2 Yaffe et al. (2003) Q 249) 250)
9.9×10−2 Suzuki et al. (1992) Q 233)
1.1×10−1 Nirmalakhandan and Speece (1988) Q
7.9×10−2 Arbuckle (1983) Q
5.4×10−2 Duchowicz et al. (2020) ? 21) 186)
6600 Kühne et al. (2005) ?

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

  • Abraham, M. H., Acree Jr., W. E., Hoekman, D., Leo, A. J., & Medlin, M. L.: A new method for the determination of Henry’s law constants (air–water-partition coefficients), Fluid Phase Equilib., 502, 112 300, doi:10.1016/J.FLUID.2019.112300 (2019).
  • Arbuckle, W. B.: Estimating activity coefficients for use in calculating environmental parameters, Environ. Sci. Technol., 17, 537–542, doi:10.1021/ES00115A008 (1983).
  • Bamford, H. A., Poster, D. L., & Baker, J. E.: Temperature dependence of Henry’s law constants of thirteen polycyclic aromatic hydrocarbons between 4C and 31C, Environ. Toxicol. Chem., 18, 1905–1912, doi:10.1002/ETC.5620180906 (1999a).
  • 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).
  • Cabani, S., Gianni, P., Mollica, V., & Lepori, L.: Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution, J. Solution Chem., 10, 563–595, doi:10.1007/BF00646936 (1981).
  • 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).
  • Eastcott, L., Shiu, W. Y., & 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).
  • Fendinger, N. J. & Glotfelty, D. E.: Henry’s law constants for selected pesticides, PAHs and PCBs, Environ. Toxicol. Chem., 9, 731–735, doi:10.1002/ETC.5620090606 (1990).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • 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).
  • Hine, J. & 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).
  • 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).
  • Hwang, Y.-L., Olson, J. D., & 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).
  • Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
  • 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).
  • Lee, H., Kim, H.-J., & Kwon, J.-H.: Determination of Henry’s law constant using diffusion in air and water boundary layers, J. Chem. Eng. Data, 57, 3296–3302, doi:10.1021/JE300954S (2012).
  • Mackay, D. & 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., & Sutherland, R. P.: Determination of air–water Henry’s law constants for hydrophobic pollutants, Environ. Sci. Technol., 13, 333–337, doi:10.1021/ES60151A012 (1979).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
  • Ma, Y.-G., Lei, Y. D., Xiao, H., Wania, F., & Wang, W.-H.: Critical review and recommended values for the physical-chemical property data of 15 polycyclic aromatic hydrocarbons at 25C, J. Chem. Eng. Data, 55, 819–825, doi:10.1021/JE900477X (2010b).
  • McCarty, P. L.: Organics in water – an engineering challenge, J. Environ. Eng. Div., 106, 1–17 (1980).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., & Wania, F.: Estimation of vapor pressures, solubilities and Henry’s law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811–832, doi:10.1016/S0045-6535(99)00016-8 (1999).
  • Parnis, J. M., Mackay, D., & Harner, T.: Temperature dependence of Henry’s law constants and KOA for simple and heteroatom-substituted PAHs by COSMO-RS, Atmos. Environ., 110, 27–35, doi:10.1016/J.ATMOSENV.2015.03.032 (2015).
  • 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).
  • Schröder, B., Santos, L. M. N. B. F., Rocha, M. A. A., Oliveira, M. B., Marrucho, I. M., & Coutinho, J. A. P.: Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS, Chemosphere, 79, 821–829, doi:10.1016/J.CHEMOSPHERE.2010.02.059 (2010).
  • Schwardt, A., Dahmke, A., & Köber, R.: Henry’s law constants of volatile organic compounds between 0 and 95C – Data compilation and complementation in context of urban temperature increases of the subsurface, Chemosphere, 272, 129 858, doi:10.1016/J.CHEMOSPHERE.2021.129858 (2021).
  • Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79–82, doi:10.1080/00022470.1982.10465374 (1982).
  • Shiu, W. Y. & Ma, K.-C.: Temperature dependence of physical-chemical properties of selected chemicals of environmental interest. I. mononuclear and polynuclear aromatic hydrocarbons, J. Phys. Chem. Ref. Data, 29, 41–130, doi:10.1063/1.556055 (2000).
  • Shiu, W.-Y. & Mackay, D.: Henry’s law constants of selected aromatic hydrocarbons, alcohols, and ketones, J. Chem. Eng. Data, 42, 27–30, doi:10.1021/JE960218U (1997).
  • Smith, J. R., Neuhauser, E. F., Middleton, A. C., Cunningham, J. J., Weightman, R. L., & Linz, D. G.: Treatment of organically contaminated groundwaters in municipal activated sludge systems, Water Environ. Res., 65, 804–818, doi:10.2175/WER.65.7.2 (1993).
  • Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).
  • Warner, H. P., Cohen, J. M., & Ireland, J. C.: Determination of Henry’s law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA (1980).
  • Wauchope, R. D. & Haque, R.: Aqueous solutions of nonpolar compounds. Heat-capacity effects, Can. J. Chem., 50, 133–138, doi:10.1139/V72-022 (1972).
  • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
  • Zhang, Z. & Pawliszyn, J.: Headspace solid-phase microextraction, Anal. Chem., 65, 1843–1852, doi:10.1021/AC00062A008 (1993).

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.
68) Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
186) Experimental value, extracted from HENRYWIN.
233) Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
249) Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250) Value from the training set.
299) Value given here as quoted by Staudinger and Roberts (1996).
365) Calculated using the COSMO-RS method.
368) Literature-derived value.
369) Final adjusted value.
370) Value given here as quoted by Petrasek et al. (1983).
371) Calculated using COSMOtherm.

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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