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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 Please do not cite the old paper anymore.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) → chlorotrifluoromethane

FORMULA:CF3Cl
TRIVIAL NAME: R13
CAS RN:75-72-9
STRUCTURE
(FROM NIST):
InChIKey:AFYPFACVUDMOHA-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
9.9×10−6 1700 Burkholder et al. (2019) L 749)
8.0×10−6 1500 Burkholder et al. (2019) L 71)
9.9×10−6 1700 Burkholder et al. (2015) L 750)
8.0×10−6 1500 Burkholder et al. (2015) L 71)
9.9×10−6 1700 Sander et al. (2011) L 751)
9.3×10−6 1600 Wilhelm et al. (1977) L
8.9×10−6 1900 Reichl (1995) M 752)
9.0×10−6 2100 Scharlin and Battino (1995) M 753)
9.0×10−6 2100 Scharlin and Battino (1994) M 754)
7.8×10−6 Park et al. (1982) M
1.5×10−4 Mackay et al. (1993) V
5.7×10−6 Hine and Mookerjee (1975) V
8.8×10−6 Yaws (2003) X 238)
7.2×10−6 Hilal et al. (2008) C
5.7×10−6 Irmann (1965) C
8.3×10−6 Hayer et al. (2022) Q 20)
6.4×10−6 Keshavarz et al. (2022) Q
4.0×10−5 Duchowicz et al. (2020) Q
2.3×10−5 Gharagheizi et al. (2012) Q
6.9×10−6 Gharagheizi et al. (2010) Q 247)
2.6×10−5 Hilal et al. (2008) Q
2.1×10−5 Modarresi et al. (2007) Q 68)
2600 Kühne et al. (2005) Q
7.7×10−6 Yaffe et al. (2003) Q 249) 250)
6.7×10−7 Katritzky et al. (1998) Q
1.4×10−5 Nirmalakhandan and Speece (1988) Q
5.1×10−6 Irmann (1965) Q
7.2×10−6 Duchowicz et al. (2020) ? 21) 186)
2000 Kühne et al. (2005) ?
8.8×10−6 Yaws (1999) ? 21)
8.7×10−6 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

  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Scharlin, P. & Battino, R.: Solubility of CCl2F2, CClF3, CF4 and c-C4F8 in H2O and D2O at 288 to 318 K and 101.325kPa. Thermodynamics of transfer of gases from H2O to D2O, Fluid Phase Equilib., 95, 137–147, doi:10.1016/0378-3812(94)80066-9 (1994).
  • Scharlin, P. & Battino, R.: Solubility of CCl2F2, CClF3, CF4, and CH4 in water and seawater at 288.15-303.15K and 101.325kPa, J. Chem. Eng. Data, 40, 167–169, doi:10.1021/JE00017A036 (1995).
  • 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).

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

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.
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.
749) The H298 and A, B data listed in Table 5-4 of Burkholder et al. (2019) are inconsistent, with 5 % difference.
750) The H298 and A, B data listed in Table 5-4 of Burkholder et al. (2015) are inconsistent, with 5 % difference.
751) The H298 and A, B data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 5 % difference.
752) The data from Reichl (1995) were fitted to the three-parameter equation: Hscp= exp( 100.23590 −3339.68982/T −17.66849 ln(T)) mol m−3 Pa−1, with T in K.
753) The data from Scharlin and Battino (1995) were fitted to the three-parameter equation: Hscp= exp( −291.40685 +14224.53456/T +40.73325 ln(T)) mol m−3 Pa−1, with T in K.
754) The data from Scharlin and Battino (1994) were fitted to the three-parameter equation: Hscp= exp( −291.40685 +14224.53456/T +40.73325 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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