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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 Please do not cite the old paper anymore.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 Constants → Organic species with chlorine (Cl) → Chlorocarbons (C, H, Cl) → γ-1,2,3,4,5,6-hexachlorocyclohexane

FORMULA:C6H6Cl6
TRIVIAL NAME: γ-lindane; lindane; γ-HCH
CAS RN:58-89-9
STRUCTURE
(FROM NIST):
InChIKey:JLYXXMFPNIAWKQ-GNIYUCBRSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.7 Xiao et al. (2004) L 368)
3.3 Xiao et al. (2004) L 369)
3.1 Mackay and Shiu (1981) L
3.1 Chao et al. (2017) M
3.9 3300 Cetin et al. (2006) M
6.0 6200 Xie et al. (2004) M
4.3 7500 Sahsuvar et al. (2003) M
1.9 Altschuh et al. (1999) M
2.8 5500 Kucklick et al. (1991) M
4.9 Fendinger et al. (1989) M 73)
5.0 Fendinger and Glotfelty (1988) M 73)
6.7 Mackay et al. (2006d) V
3.3 Siebers et al. (1994) V
1.0×101 Ballschmiter and Wittlinger (1991) V
5.9 Calamari et al. (1991) V 12)
3.7 McLachlan et al. (1990) V 375)
7.7 Suntio et al. (1988) V 12)
6.7×10−1 Caron et al. (1985) V
7.9 Burkhard and Guth (1981) V
3.1 Chiou et al. (1980) V
2.0×101 Mackay and Leinonen (1975) V
6.2×10−2 7100 Paasivirta et al. (1999) T
3.1×101 McCarty (1980) X 370)
2.0×101 Suntio et al. (1988) C 12)
5.0 Suntio et al. (1988) C 683)
1.4 Suntio et al. (1988) C
5.8 Keshavarz et al. (2022) Q
3.0×10−2 Duchowicz et al. (2020) Q
3.9×10−2 Zhang et al. (2010) Q 288) 289)
7.7 Zhang et al. (2010) Q 288) 290)
4.7×101 Zhang et al. (2010) Q 288) 291)
3.8×10−1 Zhang et al. (2010) Q 288) 292)
5.3 Hilal et al. (2008) Q
1.1 Modarresi et al. (2007) Q 68)
7100 Kühne et al. (2005) Q
1.9 Duchowicz et al. (2020) ? 21) 186)
6200 Kühne et al. (2005) ?
2.2×101 Brimblecombe (1986) ? 81)

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

  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & Piringer, O. G.: Henry’s law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871–1887, doi:10.1016/S0045-6535(99)00082-X (1999).
  • Ballschmiter, K. & Wittlinger, R.: Interhemisphere exchange of hexachlorocyclohexanes, hexachlorobenzene, polychlorobiphenyls, and 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane in the lower troposphere, Environ. Sci. Technol., 25, 1103–1111, doi:10.1021/ES00018A014 (1991).
  • Brimblecombe, P.: Air Composition & Chemistry, Cambridge University Press, Cambridge, ISBN 0521459729 (1986).
  • Burkhard, N. & Guth, J. A.: Rate of volatilisation of pesticides from soil surfaces; comparison of calculated results with those determined in a laboratory model system, Pestic. Sci., 12, 37–44, doi:10.1002/PS.2780120106 (1981).
  • Calamari, D., Bacci, E., Focardi, S., Gaggi, C., Morosini, M., & Vighi, M.: Role of plant biomass in the global environmental partitioning of chlorinated hydrocarbons, Environ. Sci. Technol., 25, 1489–1495, doi:10.1021/ES00020A020 (1991).
  • Caron, G., Suffet, I. H., & Belton, T.: Effect of dissolved organic carbon on the environmental distribution of nonpolar organic compounds, Chemosphere, 14, 993–1000, doi:10.1016/0045-6535(85)90020-7 (1985).
  • Cetin, B., Ozer, S., Sofuoglu, A., & Odabasi, M.: Determination of Henry’s law constants of organochlorine pesticides in deionized and saline water as a function of temperature, Atmos. Environ., 40, 4538–4546, doi:10.1016/J.ATMOSENV.2006.04.009 (2006).
  • 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).
  • Chiou, C. T., Freed, V. H., Peters, L. J., & Kohnert, R. L.: Evaporation of solutes from water, Environ. Int., 3, 231–236, doi:10.1016/0160-4120(80)90123-3 (1980).
  • 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).
  • Fendinger, N. J. & Glotfelty, D. E.: A laboratory method for the experimental determination of air–water Henry’s law constants for several pesticides, Environ. Sci. Technol., 22, 1289–1293, doi:10.1021/ES00176A007 (1988).
  • Fendinger, N. J., Glotfelty, D. E., & Freeman, H. P.: Comparison of two experimental techniques for determining air/water Henry’s law constants, Environ. Sci. Technol., 23, 1528–1531, doi:10.1021/ES00070A013 (1989).
  • 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).
  • 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).
  • Kucklick, J. R., Hinckley, D. A., & Bidleman, T. F.: Determination of Henry’s law constants for hexachlorocyclohexanes in distilled water and artificial seawater as a function of temperature, Mar. Chem., 34, 197–209, doi:10.1016/0304-4203(91)90003-F (1991).
  • 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).
  • Mackay, D. & 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. & 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., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
  • McCarty, P. L.: Organics in water – an engineering challenge, J. Environ. Eng. Div., 106, 1–17 (1980).
  • McLachlan, M., Mackay, D., & Jones, P. H.: A conceptual model of organic chemical volatilization at waterfalls, Environ. Sci. Technol., 24, 252–257, doi:10.1021/ES00072A015 (1990).
  • 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).
  • 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).
  • Sahsuvar, L., Helm, P. A., Jantunen, L. M., & Bidleman, T. F.: Henry’s law constants for α-, β-, and γ-hexachlorocyclohexanes (HCHs) as a function of temperature and revised estimates of gas exchange in Arctic regions, Atmos. Environ., 37, 983–992, doi:10.1016/S1352-2310(02)00936-6 (2003).
  • Siebers, J., Gottschild, D., & Nolting, H.-G.: Pesticides in precipitation in northern Germany, Chemosphere, 28, 1559–1570, doi:10.1016/0045-6535(94)90249-6 (1994).
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., & Glotfelty, D.: Critical review of Henry’s law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1–59, doi:10.1007/978-1-4612-3850-8_1 (1988).
  • Xiao, H., Li, N., & Wania, F.: Compilation, evaluation, and selection of physical-chemical property data for α-, β-, and γ-hexachlorocyclohexane, J. Chem. Eng. Data, 49, 173–185, doi:10.1021/JE034214I (2004).
  • Xie, Z., Le Calvé, S., Feigenbrugel, V., Preuß, T. G., Vinken, R., Ebinghaus, R., & Ruck, W.: Henry’s law constants measurements of the nonylphenol isomer 4(3’,5’-dimethyl-3’-heptyl)-phenol, tertiary octylphenol and γ-hexachlorocyclohexane between 278 and 298 K, Atmos. Environ., 38, 4859–4868, doi:10.1016/J.ATMOSENV.2004.05.013 (2004).
  • 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

12) Value at T = 293 K.
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.
73) Value at T = 296 K.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
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.
368) Literature-derived value.
369) Final adjusted value.
370) Value given here as quoted by Petrasek et al. (1983).
375) Value at T = 283 K.
683) Value for T = 293... 298 K.

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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