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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 Please do not cite the old paper anymore.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 chlorine (Cl) → Chlorocarbons (C, H, Cl) → (Z)-1,2-dichloroethene

FORMULA:CHClCHCl
TRIVIAL NAME: cis-1,2-dichloroethene
CAS RN:156-59-2
STRUCTURE
(FROM NIST):
InChIKey:KFUSEUYYWQURPO-UPHRSURJSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.3×10−3 3400 Schwardt et al. (2021) L 1)
2.6×10−3 3700 Burkholder et al. (2019) L
2.6×10−3 3700 Burkholder et al. (2015) L
2.4×10−3 4000 Brockbank (2013) L 1)
2.6×10−3 3700 Warneck (2007) L
2.5×10−3 4000 Fogg and Sangster (2003) L
2.3×10−3 3900 Staudinger and Roberts (2001) L
2.3×10−3 3900 Staudinger and Roberts (1996) L
2.7×10−3 3800 Hiatt (2013) M
2.5×10−3 3900 Chen et al. (2012) M
2.2×10−3 3100 Shimotori and Arnold (2003) M
1.5×10−3 Ryu and Park (1999) M
3.2×10−3 Hovorka and Dohnal (1997) M 12)
2.5×10−3 3000 Kondoh and Nakajima (1997) M
1.3×10−3 3100 Park et al. (1997) M
2.4×10−3 4000 Wright et al. (1992) M 689)
2.5×10−3 3800 Tse et al. (1992) M
2.5×10−3 4200 Bissonette et al. (1990) M
2.1×10−3 3200 Ashworth et al. (1988) M 279)
2.6×10−3 4200 Gossett (1987) M
2.2×10−3 Yurteri et al. (1987) M 12)
2.2×10−3 4100 Ervin et al. (1980) M
1.1×10−3 Sato and Nakajima (1979b) M 14)
1.3×10−3 Mackay et al. (2006b) V
1.3×10−3 Park et al. (1997) V
1.3×10−3 Mackay et al. (1993) V
1.3×10−3 Mackay and Shiu (1981) V
1.3×10−3 Dilling (1977) V
2.9×10−3 Hine and Mookerjee (1975) V
1.3×10−3 Yaws (2003) X 238)
1.8×10−3 Wang et al. (2017) Q 81) 239) 315)
4.9×10−4 Wang et al. (2017) Q 81) 240) 315)
1.1×10−3 Wang et al. (2017) Q 81) 241) 315)
3.0×10−3 Gharagheizi et al. (2012) Q
1.4×10−3 Gharagheizi et al. (2010) Q 247)
2.3×10−3 Modarresi et al. (2007) Q 68)
3300 Kühne et al. (2005) Q
1.4×10−3 Yaffe et al. (2003) Q 249) 250)
5.2×10−3 Yao et al. (2002) Q 230)
2.7×10−3 English and Carroll (2001) Q 231) 232)
2.2×10−3 Mackay et al. (2006b) ?
4200 Kühne et al. (2005) ?
1.3×10−3 Yaws (1999) ? 21)
1.2×10−3 Abraham and Weathersby (1994) ? 21)
2.2×10−3 Mackay et al. (1993) ?
1.3×10−3 Yaws and Yang (1992) ? 21)
1.3×10−3 Abraham et al. (1990) ?

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. & Weathersby, P. K.: Hydrogen bonding. 30. Solubility of gases and vapors in biological liquids and tissues, J. Pharm. Sci., 83, 1450–1456, doi:10.1002/JPS.2600831017 (1994).
  • Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
  • Ashworth, R. A., Howe, G. B., Mullins, M. E., & Rogers, T. N.: Air–water partitioning coefficients of organics in dilute aqueous solutions, J. Hazard. Mater., 18, 25–36, doi:10.1016/0304-3894(88)85057-X (1988).
  • Bissonette, E. M., Westrick, J. J., & Morand, J. M.: Determination of Henry’s coefficient for volatile organic compounds in dilute aqueous systems, in: Proceedings of the Annual Conference of the American Water Works Association, Cincinnati, OH, June 17–21, pp. 1913–1922 (1990).
  • 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).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
  • Chen, F., Freedman, D. L., Falta, R. W., & Murdoch, L. C.: Henry’s law constants of chlorinated solvents at elevated temperatures, Chemosphere, 86, 156–165, doi:10.1016/J.CHEMOSPHERE.2011.10.004 (2012).
  • Dilling, W. L.: Interphase transfer processes. II. Evaporation rates of chloro methanes, ethanes, ethylenes, propanes, and propylenes from dilute aqueous solutions. Comparisons with theoretical predictions, Environ. Sci. Technol., 11, 405–409, doi:10.1021/ES60127A009 (1977).
  • English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
  • Ervin, A. L., Mangone, M. A., & Singley, J. E.: Trace organics removal by air stripping, in: Proceedings of the Annual Conference of the American Water Works Association, pp. 507–530 (1980).
  • 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., 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).
  • Gossett, J. M.: Measurement of Henry’s law constants for C1 and C2 chlorinated hydrocarbons, Environ. Sci. Technol., 21, 202–208, doi:10.1021/ES00156A012 (1987).
  • Hiatt, M. H.: Determination of Henry’s law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902–908, doi:10.1021/JE3010535 (2013).
  • 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).
  • Hovorka, Š. & Dohnal, V.: Determination of air–water partitioning of volatile halogenated hydrocarbons by the inert gas stripping method, J. Chem. Eng. Data, 42, 924–933, doi:10.1021/JE970046G (1997).
  • Kondoh, H. & Nakajima, T.: Optimization of headspace cryofocus gas chromatography/mass spectrometry for the analysis of 54 volatile organic compounds, and the measurement of their Henry’s constants, J. Environ. Chem., 7, 81–89, doi:10.5985/JEC.7.81 (1997).
  • 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. & 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.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006b).
  • 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).
  • Park, S.-J., Han, S.-D., & Ryu, S.-A.: Measurement of air/water partition coefficient (Henry’s law constant) by using EPICS method and their relationship with vapor pressure and water solubility, J. Korean Inst. Chem. Eng., 35, 915–920 (1997).
  • Ryu, S.-A. & Park, S.-J.: A rapid determination method of the air/water partition coefficient and its application, Fluid Phase Equilib., 161, 295–304, doi:10.1016/S0378-3812(99)00193-4 (1999).
  • Sato, A. & Nakajima, T.: A structure-activity relationship of some chlorinated hydrocarbons, Arch. Environ. Health, 34, 69–75, doi:10.1080/00039896.1979.10667371 (1979b).
  • Schwardt, A., Dahmke, A., & Köber, R.: Henry’s law constants of volatile organic compounds between 0 and 95∘C – 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).
  • Shimotori, T. & Arnold, W. A.: Measurement and estimation of Henry’s law constants of chlorinated ethylenes in aqueous surfactant solutions, J. Chem. Eng. Data, 48, 253–261, doi:10.1021/JE025553Z (2003).
  • Staudinger, J. & Roberts, P. V.: A critical review of Henry’s law constants for environmental applications, Crit. Rev. Environ. Sci. Technol., 26, 205–297, doi:10.1080/10643389609388492 (1996).
  • Staudinger, J. & Roberts, P. V.: A critical compilation of Henry’s law constant temperature dependence relations for organic compounds in dilute aqueous solutions, Chemosphere, 44, 561–576, doi:10.1016/S0045-6535(00)00505-1 (2001).
  • Tse, G., Orbey, H., & Sandler, S. I.: Infinite dilution activity coefficients and Henry’s law coefficients of some priority water pollutants determined by a relative gas chromatographic method, Environ. Sci. Technol., 26, 2017–2022, doi:10.1021/ES00034A021 (1992).
  • Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
  • Warneck, P.: A review of Henry’s law coefficients for chlorine-containing C1 and C2 hydrocarbons, Chemosphere, 69, 347–361, doi:10.1016/J.CHEMOSPHERE.2007.04.088 (2007).
  • Wright, D. A., Sandler, S. I., & DeVoll, D.: Infinite dilution activity coefficients and solubilities of halogenated hydrocarbons in water at ambient temperatures, Environ. Sci. Technol., 26, 1828–1831, doi:10.1021/ES00033A018 (1992).
  • 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).
  • 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).
  • Yaws, C. L. & Yang, H.-C.: Henry’s law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181–206, Gulf Publishing Company, Houston, TX, ISBN 0884150313 (1992).
  • Yurteri, C., Ryan, D. F., Callow, J. J., & Gurol, M. D.: The effect of chemical composition of water on Henry’s law constant, J. Water Pollut. Control Fed., 59, 950–956 (1987).

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.
12) Value at T = 293 K.
14) Value at T = 310 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.
81) Value at T = 288 K.
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.
231) English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
232) Value from the training dataset.
238) Value given here as quoted by Gharagheizi et al. (2010).
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
247) Calculated using a combination of a group contribution method and neural networks.
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.
279) Data are taken from the report by Howe et al. (1987).
315) Wang et al. (2017) provide separate data for cis and trans. However, since both isomers are identified by the same SMILES string in their study, it is unclear how the stereochemistry has been taken into account.
689) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −332.68901 +17925.88529/T +46.77838 ln(T)) mol m−3 Pa−1, with T in 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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