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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 Please do not cite the old paper anymore.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) → 1,3,5-trichlorobenzene

FORMULA:C6H3Cl3
CAS RN:108-70-3
STRUCTURE
(FROM NIST):
InChIKey:XKEFYDZQGKAQCN-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8×10−3 4100 Dewulf et al. (1999) M 715)
5.2×10−3 ten Hulscher et al. (1992) M 12)
3.5×10−2 Hellmann (1987) M 88)
5.2×10−3 Oliver (1985) M
Mackay et al. (2006b) V 685)
1.4×10−3 Fogg and Sangster (2003) V
8.5×10−4 Fogg and Sangster (2003) V
9.1×10−4 Shiu and Mackay (1997) V
1.0×10−2 Lide and Frederikse (1995) V
1.5×10−3 Abraham et al. (1994a) V
9.1×10−4 Mackay et al. (1992a) V
9.1×10−4 Bobra et al. (1985) V
6.2×10−3 Mackay and Shiu (1981) V
7.4×10−3 Keshavarz et al. (2022) Q
7.5×10−3 Duchowicz et al. (2020) Q 185)
7.8×10−3 Raventos-Duran et al. (2010) Q 243) 244)
4.9×10−3 Raventos-Duran et al. (2010) Q 245)
4.9×10−3 Raventos-Duran et al. (2010) Q 246)
4.6×10−3 Hilal et al. (2008) Q
4.2×10−3 Modarresi et al. (2007) Q 68)
4200 Kühne et al. (2005) Q
4.5×10−3 Yaffe et al. (2003) Q 249) 250)
4.6×10−3 Delgado and Alderete (2002) Q
1.6×10−2 Nirmalakhandan et al. (1997) Q
3.5×10−3 Myrdal and Yalkowsky (1994) Q
4.5×10−3 Meylan and Howard (1991) Q
1.8×10−3 Rumble (2021) ? 716)
5.2×10−3 Duchowicz et al. (2020) ? 21) 186)
4400 Kühne et al. (2005) ?

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., Andonian-Haftvan, J., Whiting, G. S., Leo, A., & Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777–1791, doi:10.1039/P29940001777 (1994a).
  • Bobra, A., Shiu, W. Y., & Mackay, D.: Quantitative structure-activity relationships for the acute toxicity of chlorobenzenes to daphnia magna, Environ. Toxicol. Chem., 4, 297–305, doi:10.1002/ETC.5620040305 (1985).
  • Delgado, E. J. & Alderete, J.: On the calculation of Henry’s law constants of chlorinated benzenes in water from semiempirical quantum chemical methods, J. Chem. Inf. Comput. Sci., 42, 559–563, doi:10.1021/CI0101206 (2002).
  • Dewulf, J., van Langenhove, H., & Everaert, P.: Determination of Henry’s law coefficients by combination of the equilibrium partitioning in closed systems and solid-phase microextraction techniques, J. Chromatogr. A, 830, 353–363, doi:10.1016/S0021-9673(98)00877-2 (1999).
  • 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).
  • Hellmann, H.: Model tests on volatilization of organic trace substances in surfaces waters, Fresenius J. Anal. Chem., 328, 475–479, doi:10.1007/BF00475967 (1987).
  • 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).
  • 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).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (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. I of Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs, Lewis Publishers, Boca Raton, ISBN 0873715136 (1992a).
  • 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).
  • Meylan, W. M. & Howard, P. H.: Bond contribution method for estimating Henry’s law constants, Environ. Toxicol. Chem., 10, 1283–1293, doi:10.1002/ETC.5620101007 (1991).
  • 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).
  • Myrdal, P. & Yalkowsky, S. H.: A simple scheme for calculating aqueous solubility, vapor pressure and Henry’s law constant: application to the chlorobenzenes, SAR QSAR Environ. Res., 2, 17–28, doi:10.1080/10629369408028837 (1994).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • Oliver, B. G.: Desorption of chlorinated hydrocarbons from spiked and anthropogenically contaminated sediments, Chemosphere, 14, 1087–1106, doi:10.1016/0045-6535(85)90029-3 (1985).
  • 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).
  • Rumble, J. R.: CRC Handbook of Chemistry and Physics, 102nd Edition, CRC Press, Boca Raton, FL, URL https://hbcp.chemnetbase.com (2021).
  • Shiu, W.-Y. & Mackay, D.: Henry’s law constants of selected aromatic hydrocarbons, alcohols, and ketones, J. Chem. Eng. Data, 42, 27–30, doi:10.1021/JE960218U (1997).
  • ten Hulscher, T. E. M., van der Velde, L. E., & Bruggeman, W. A.: Temperature dependence of Henry’s law constants for selected chlorobenzenes, polychlorinated biphenyls and polycyclic aromatic hydrocarbons, Environ. Toxicol. Chem., 11, 1595–1603, doi:10.1002/ETC.5620111109 (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).

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.
88) Value at T = 295 K.
185) Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
186) Experimental value, extracted from HENRYWIN.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
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.
685) Mackay et al. (2006b) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.
715) The data listed in Tables 2 and 3 of Dewulf et al. (1999) are inconsistent, with 7 % difference.
716) Rumble (2021) refers to Oliver (1985) as the source, but this value cannot be found there.

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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