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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 Please do not cite the old paper anymore.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 ConstantsOrganic species with chlorine (Cl)Chlorofluorocarbons (C, H, O, N, F, Cl) → chlorodifluoromethane

FORMULA:CHF2Cl
TRIVIAL NAME: R22
CAS RN:75-45-6
STRUCTURE
(FROM NIST):
InChIKey:VOPWNXZWBYDODV-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.5×10−4 2600 Burkholder et al. (2019) L
3.2×10−4 2700 Burkholder et al. (2019) L 71)
3.5×10−4 2600 Burkholder et al. (2015) L
3.2×10−4 2700 Burkholder et al. (2015) L 71)
3.4×10−4 3400 Sander et al. (2011) L 1)
3.4×10−4 3400 Wilhelm et al. (1977) L
2.9×10−4 3100 Ooki and Yokouchi (2011) M 71)
3.4×10−4 3000 Zheng et al. (1997) M 742)
3.5×10−4 3100 Maaßen (1995) M 743)
3.5×10−4 3000 Reichl (1995) M 744)
1.7×10−4 3500 Chang and Criddle (1995) M 745)
3.5×10−4 2600 Boggs and Buck (1958) M
3.3×10−4 Mackay et al. (2006b) V
3.3×10−4 Mackay et al. (1993) V
3.3×10−4 3600 McLinden (1989) V 746) 747)
3.4×10−4 Hine and Mookerjee (1975) V
3.2×10−4 Irmann (1965) V
3.3×10−4 Yaws (2003) X 238)
Kanakidou et al. (1995) C 748)
3.1×10−4 Hayer et al. (2022) Q 20)
3.4×10−4 3100 Li et al. (2019) Q 1)
1.4×10−4 Gharagheizi et al. (2012) Q
3.9×10−4 Raventos-Duran et al. (2010) Q 243) 244)
6.2×10−4 Raventos-Duran et al. (2010) Q 245)
9.9×10−5 Raventos-Duran et al. (2010) Q 246)
3.7×10−4 Gharagheizi et al. (2010) Q 247)
6.0×10−4 Hilal et al. (2008) Q
1.9×10−4 Modarresi et al. (2007) Q 68)
2600 Kühne et al. (2005) Q
3.4×10−4 Yaffe et al. (2003) Q 249) 250)
8.4×10−4 English and Carroll (2001) Q 231) 232)
1.0×10−4 Katritzky et al. (1998) Q
4.0×10−4 Nirmalakhandan and Speece (1988) Q
3.5×10−4 Irmann (1965) Q
3000 Kühne et al. (2005) ?
3.3×10−4 Yaws (1999) ? 21)
2.4×10−4 Abraham and Weathersby (1994) ? 21)
3.3×10−4 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

  • 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).
  • Boggs, J. E. & Buck, Jr., A. E.: The solubility of some chloromethanes in water, J. Phys. Chem., 62, 1459–1461, doi:10.1021/J150569A031 (1958).
  • 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).
  • Chang, W.-K. & Criddle, C. S.: Biotransformation of HCFC-22, HCFC-142b, HCFC-123, and HFC-134a by methanotrophic mixed culture MM1, Biodegrad., 6, 1–9, doi:10.1007/BF00702293 (1995).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Kanakidou, M., Dentener, F. J., & Crutzen, P. J.: A global three-dimensional study of the fate of HCFCs and HFC134a in the troposphere, J. Geophys. Res., 100, 18 781–18 801, doi:10.1029/95JD01919 (1995).
  • 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).
  • 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).
  • Li, P., Mühle, J., Montzka, S. A., Oram, D. E., Miller, B. R., Weiss, R. F., Fraser, P. J., & Tanhua, T.: Atmospheric histories, growth rates and solubilities in seawater and other natural waters of the potential transient tracers HCFC-22, HCFC-141b, HCFC-142b, HFC-134a, HFC-125, HFC-23, PFC-14 and PFC-116, Ocean Sci., 15, 33–60, doi:10.5194/OS-15-33-2019 (2019).
  • 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., & 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).
  • McLinden, M. O.: Physical properties of alternatives to the fully halogenated chlorofluorocarbons, in: WMO Report 20, Scientific Assessment of Stratospheric Ozone: 1989, Volume II, pp. 11–38, World Meteorol. Organ., Geneva, ISBN 9280712551 (1989).
  • 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).
  • 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).
  • Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
  • Reichl, A.: Messung und Korrelierung von Gaslöslichkeiten halogenierter Kohlenwasserstoffe, Ph.D. thesis, Technische Universität Berlin, Germany (1995).
  • 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).
  • Wilhelm, E., Battino, R., & Wilcock, R. J.: Low-pressure solubility of gases in liquid water, Chem. Rev., 77, 219–262, doi:10.1021/CR60306A003 (1977).
  • 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).
  • 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).
  • Zheng, D.-Q., Guo, T.-M., & Knapp, H.: Experimental and modeling studies on the solubility of CO2, CHClF2, CHF3, C2H2F4 and C2H4F2 in water and aqueous NaCl solutions under low pressures, Fluid Phase Equilib., 129, 197–209, doi:10.1016/S0378-3812(96)03177-9 (1997).

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.
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.
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.
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).
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
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.
742) The data from Zheng et al. (1997) were fitted to the three-parameter equation: Hscp= exp( −206.94328 +11372.60160/T +28.22232 ln(T)) mol m−3 Pa−1, with T in K.
743) The data from Maaßen (1995) were fitted to the three-parameter equation: Hscp= exp( −200.57402 +11192.93914/T +27.21798 ln(T)) mol m−3 Pa−1, with T in K.
744) The data from Reichl (1995) were fitted to the three-parameter equation: Hscp= exp( −208.06388 +11491.48483/T +28.35421 ln(T)) mol m−3 Pa−1, with T in K.
745) The data from Chang and Criddle (1995) were fitted to the three-parameter equation: Hscp= exp( −1756.79407 +80807.02552/T +259.24906 ln(T)) mol m−3 Pa−1, with T in K.
746) The data from McLinden (1989) were fitted to the three-parameter equation: Hscp= exp( −387.81156 +19950.78638/T +54.91348 ln(T)) mol m−3 Pa−1, with T in K.
747) The temperature dependence was recalculated from the data on p. 20 of McLinden (1989).
748) The data from McLinden (1989) for HCFC-22 are incorrectly cited by Kanakidou et al. (1995).

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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