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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 Please do not cite the old paper anymore.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) → Chlorofluorocarbons (C, H, O, N, F, Cl) → trichlorofluoromethane

FORMULA:CFCl3
TRIVIAL NAME: R11
CAS RN:75-69-4
STRUCTURE
(FROM NIST):
InChIKey:CYRMSUTZVYGINF-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.1×10−4 3300 Burkholder et al. (2019) L
7.3×10−5 3900 Burkholder et al. (2019) L 71)
1.1×10−4 3300 Burkholder et al. (2015) L
7.3×10−5 3900 Burkholder et al. (2015) L 71)
1.0×10−4 3400 Brockbank (2013) L
1.1×10−4 3400 Warneck and Williams (2012) L
1.1×10−4 3300 Sander et al. (2011) L
1.1×10−4 3300 Sander et al. (2006) L
1.1×10−4 3300 Staudinger and Roberts (2001) L
1.0×10−4 3100 Staudinger and Roberts (1996) L
2.8×10−4 5100 Hiatt (2013) M
6.0×10−5 4900 Ooki and Yokouchi (2011) M 71)
1.0×10−4 3700 Maaßen (1995) M 758)
1.5×10−4 3700 Reichl (1995) M 759)
9.8×10−5 3500 Ashworth et al. (1988) M 279)
1.0×10−4 3600 Warner and Weiss (1985) M
7.8×10−5 3900 Wisegarver and Cline (1985) M 71)
1.1×10−4 2700 Hunter-Smith et al. (1983) M 660)
1.1×10−4 Park et al. (1982) M
1.7×10−4 Warner et al. (1980) M
1.1×10−4 2100 Balls (1980) M
1.2×10−5 Pearson and McConnell (1975) M 12) 651)
7.8×10−5 Mackay et al. (2006b) V
9.9×10−5 6100 Fogg and Sangster (2003) V
7.8×10−5 Mackay et al. (1993) V
9.0×10−5 Yoshida et al. (1983) V
9.0×10−5 Mackay and Shiu (1981) V
9.5×10−5 Warner et al. (1980) V
9.8×10−5 Irmann (1965) V
8.0×10−5 Yaws (2003) X 38) 238)
1.7×10−4 730 Goldstein (1982) X 299)
1.0×10−4 Hilal et al. (2008) C
1.7×10−4 Ryan et al. (1988) C
1.7×10−4 Shen (1982) C
8.1×10−5 Liss and Slater (1974) C
9.4×10−5 Hayer et al. (2022) Q 20)
5.9×10−5 Keshavarz et al. (2022) Q
2.7×10−4 Duchowicz et al. (2020) Q 300)
6.5×10−4 Gharagheizi et al. (2012) Q
8.4×10−5 Gharagheizi et al. (2010) Q 247)
1.7×10−4 Hilal et al. (2008) Q
2.5×10−4 Modarresi et al. (2007) Q 68)
3300 Kühne et al. (2005) Q
1.1×10−4 Yaffe et al. (2003) Q 249) 250)
8.6×10−5 Katritzky et al. (1998) Q
8.6×10−5 Irmann (1965) Q
1.0×10−4 Duchowicz et al. (2020) ? 21) 186)
9.8×10−5 Mackay et al. (2006b) ?
3800 Kühne et al. (2005) ?
8.1×10−5 Yaws (1999) ? 21) 38)
8.2×10−5 Abraham and Weathersby (1994) ? 21)
9.8×10−5 Mackay et al. (1993) ?
8.1×10−5 Yaws and Yang (1992) ? 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

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  • Balls, P. W.: Gas transfer across air–water interfaces, Ph.D. thesis, University of East Anglia, Great Britain (1980).
  • 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).
  • 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).
  • 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).
  • 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).
  • Hayer, N., Jirasek, F., & Hasse, H.: Prediction of Henry’s law constants by matrix completion, AIChE J., 68, e17 753, doi:10.1002/AIC.17753 (2022).
  • 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).
  • 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).
  • Hunter-Smith, R. J., Balls, P. W., & Liss, P. S.: Henry’s law constants and the air-sea exchange of various low molecular weight halocarbon gases, Tellus, 35B, 170–176, doi:10.1111/J.1600-0889.1983.TB00021.X (1983).
  • Irmann, F.: Eine einfache Korrelation zwischen Wasserlöslichkeit und Struktur von Kohlenwasserstoffen und Halogenkohlenwasserstoffen, Chem.-Ing.-Tech., 37, 789–798, doi:10.1002/CITE.330370802 (1965).
  • Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
  • 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).
  • Liss, P. S. & Slater, P. G.: Flux of gases across the air-sea interface, Nature, 247, 181–184, doi:10.1038/247181A0 (1974).
  • Maaßen, S.: Experimentelle Bestimmung und Korrelierung von Verteilungskoeffizienten in verdünnten Lösungen, Ph.D. thesis, Technische Universität Berlin, Germany, ISBN 3826511042 (1995).
  • 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).
  • Ooki, A. & Yokouchi, Y.: Determination of Henry’s law constant of halocarbons in seawater and analysis of sea-to-air flux of iodoethane (C2H5I) in the Indian and Southern Oceans based on partial pressure measurements, Geochem. J., 45, e1–e7, doi:10.2343/GEOCHEMJ.1.0122 (2011).
  • Park, T., Rettich, T. R., Battino, R., Peterson, D., & Wilhelm, E.: Solubility of gases in liquids. 14. Bunsen coefficients for several fluorine-containing gases (Freons) dissolved in water at 298.15K, J. Chem. Eng. Data, 27, 324–326, doi:10.1021/JE00029A027 (1982).
  • Pearson, C. R. & McConnell, G.: Chlorinated C1 and C2 hydrocarbons in the marine environment, Proc. R. Soc. Lond. B, 189, 305–332, doi:10.1098/RSPB.1975.0059 (1975).
  • Reichl, A.: Messung und Korrelierung von Gaslöslichkeiten halogenierter Kohlenwasserstoffe, Ph.D. thesis, Technische Universität Berlin, Germany (1995).
  • 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).
  • Sander, S. P., Friedl, R. R., Golden, D. M., Kurylo, M. J., Moortgat, G. K., Keller-Rudek, H., Wine, P. H., Ravishankara, A. R., Kolb, C. E., Molina, M. J., Finlayson-Pitts, B. J., Huie, R. E., & Orkin, V. L.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation Number 15, JPL Publication 06-2, Jet Propulsion Laboratory, Pasadena, CA, URL https://jpldataeval.jpl.nasa.gov (2006).
  • Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 17, JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2011).
  • 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).
  • 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).
  • Warneck, P. & Williams, J.: The Atmospheric Chemist’s Companion: Numerical Data for Use in the Atmospheric Sciences, Springer Verlag, doi:10.1007/978-94-007-2275-0 (2012).
  • Warner, M. J. & Weiss, R. F.: Solubilities of chlorofluorocarbons 11 and 12 in water and seawater, Deep-Sea Res. A, 32, 1485–1497 (1985).
  • 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).
  • Wisegarver, D. P. & Cline, J. D.: Solubility of trichlorofluoromethane (F-11) and dichlorodifluoromethane (F-12) in seawater and its relationship to surface concentrations in the North Pacific, Deep-Sea Res. A, 32, 97–106 (1985).
  • 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).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
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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.
20) Calculated using machine learning matrix completion methods (MCMs).
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
38) Value at T = 303 K.
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.
71) Solubility in sea water.
186) Experimental value, extracted from HENRYWIN.
238) Value given here as quoted by Gharagheizi et al. (2010).
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).
299) Value given here as quoted by Staudinger and Roberts (1996).
300) Value from the test set for true external validation.
651) The same data were also published in McConnell et al. (1975).
660) Probably an interpolation of the data from Balls (1980).
758) The data from Maaßen (1995) were fitted to the three-parameter equation: Hscp= exp( −278.68448 +15169.41095/T +38.36974 ln(T)) mol m−3 Pa−1, with T in K.
759) The data from Reichl (1995) were fitted to the three-parameter equation: Hscp= exp( −129.78084 +8533.77911/T +16.20428 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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