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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 Please do not cite the old paper anymore.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) → Polychlorinated biphenyls (PCBs) → 2,2',3,4,4',5'-hexachlorobiphenyl

FORMULA:C12H4Cl6
TRIVIAL NAME: PCB-138
CAS RN:35065-28-2
STRUCTURE
(FROM NIST):
InChIKey:RPUMZMSNLZHIGZ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.5×10−2 7100 Li et al. (2003) L 368)
3.3×10−2 7700 Li et al. (2003) L 369)
2.2×10−2 10000 Bamford et al. (2000) M
4.7×10−1 Brunner et al. (1990) M
1.3×10−1 Murphy et al. (1987) M 12)
1.4×10−1 Brownawell (1986) M 295)
2.1×10−2 Murphy et al. (1983a) M 24)
1.8×10−2 6800 Paasivirta and Sinkkonen (2009) V
1.2×10−2 Shiu and Mackay (1986) V
9.1×10−2 Burkhard et al. (1985) V
4.7×10−2 8700 Paasivirta et al. (1999) T
2.4×10−1 Keshavarz et al. (2022) Q
2.1×10−1 Duchowicz et al. (2020) Q 185)
1.5×10−2 Bhangare et al. (2019) Q
1.8×10−1 Hilal et al. (2008) Q
2.2×10−1 Modarresi et al. (2007) Q 68)
1.6×10−1 Lee (2007) Q 723)
1.8×10−1 Lee (2007) Q 724)
5.2×10−1 Yaffe et al. (2003) Q 249) 250)
7.6×10−2 Dunnivant et al. (1992) Q
9.2×10−2 Sabljić and Güsten (1989) Q
4.7×10−1 Duchowicz et al. (2020) ? 21) 186)

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

  • Bamford, H. A., Poster, D. L., & Baker, J. E.: Henry’s law constants of polychlorinated biphenyl congeners and their variation with temperature, J. Chem. Eng. Data, 45, 1069–1074, doi:10.1021/JE0000266 (2000).
  • Bhangare, R. C., Ajmal, P. Y., Rathod, T. D., Tiwari, M., & Sahu, S. K.: Experimental and theoretical determination of Henry’s law constant for polychlorinated biphenyls: its dependence on solubility and degree of chlorination, Arch. Environ. Contam. Toxicol., 76, 142–152, doi:10.1007/S00244-018-0577-Z (2019).
  • Brownawell, B. J.: The role of colloidal organic matter in the marine geochemistry of PCBs, Ph.D. thesis, Massachusetts Institute of Technology and the Woods Hole Oceanographic Institution, doi:10.1575/1912/3932 (1986).
  • Brunner, S., Hornung, E., Santl, H., Wolff, E., Piringer, O. G., Altschuh, J., & Brüggemann, R.: Henry’s law constants for polychlorinated biphenyls: Experimental determination and structure-property relationships, Environ. Sci. Technol., 24, 1751–1754, doi:10.1021/ES00081A021 (1990).
  • Burkhard, L. P., Armstrong, D. E., & Andren, A. W.: Henry’s law constants for the polychlorinated biphenyls, Environ. Sci. Technol., 19, 590–596, doi:10.1021/ES00137A002 (1985).
  • 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).
  • Dunnivant, F. M., Elzerman, A. W., Jurs, P. C., & Hasan, M. N.: Quantitative structure-property relationships for aqueous solubilities and Henry’s law constants of polychlorinated biphenyls, Environ. Sci. Technol., 26, 1567–1573, doi:10.1021/ES00032A012 (1992).
  • 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).
  • Lee, F. F.: Comprehensive analysis, Henry’s law constant determination, and photocatalytic degradation of polychlorinated biphenyls (PCBs) and/or other persistent organic pollutants (POPs), Ph.D. thesis, University at Albany, State University of New York, USA, ISBN 978-0-549-42141-2 (2007).
  • Li, N., Wania, F., Lei, Y. D., & Daly, G. L.: A comprehensive and critical compilation, evaluation, and selection of physical-chemical property data for selected polychlorinated biphenyls, J. Phys. Chem. Ref. Data, 32, 1545–1590, doi:10.1063/1.1562632 (2003).
  • 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).
  • Murphy, T. J., Pokojowczyk, J. C., & Mullin, M. D.: Vapor exchange of PCBs with Lake Michigan: The atmosphere as a sink for PCBs, Tech. Rep. EPA/600/D-83/097 (NTIS PB83250316), United States Environmental Protection Agency, URL https://ntrl.ntis.gov/NTRL/dashboard/searchResults.xhtml?searchQuery=PB83250316 (1983a).
  • Murphy, T. J., Mullin, M. D., & Meyer, J. A.: Equilibration of polychlorinated biphenyls and toxaphene with air and water, Environ. Sci. Technol., 21, 155–162, doi:10.1021/ES00156A005 (1987).
  • Paasivirta, J. & Sinkkonen, S. I.: Environmentally relevant properties of all 209 polychlorinated biphenyl congeners for modeling their fate in different natural and climatic conditions, J. Chem. Eng. Data, 54, 1189–1213, doi:10.1021/JE800501H (2009).
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., & Wania, F.: Estimation of vapor pressures, solubilities and Henry’s law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811–832, doi:10.1016/S0045-6535(99)00016-8 (1999).
  • Sabljić, A. & Güsten, H.: Predicting Henry’s law constants for polychlorinated biphenyls, Chemosphere, 19, 1503–1511, doi:10.1016/0045-6535(89)90495-5 (1989).
  • Shiu, W. Y. & Mackay, D.: A critical review of aqueous solubilities, vapor pressures, Henry’s law constants, and octanol-water partition coefficients of the polychlorinated biphenyls, J. Phys. Chem. Ref. Data, 15, 911–929, doi:10.1063/1.555755 (1986).
  • 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.
24) Value at "room temperature".
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.
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.
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.
295) Value at T = 294 K.
368) Literature-derived value.
369) Final adjusted value.
723) Calculated with the principal component regression (PCR) method; see Lee (2007) for details.
724) Calculated with the partial least-square regression (PLSR) method; see Lee (2007) for details.

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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