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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 Please do not cite the old paper anymore.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) → 4,4'-dichlorobiphenyl

FORMULA:C12H8Cl2
TRIVIAL NAME: PCB-15
CAS RN:2050-68-2
STRUCTURE
(FROM NIST):
InChIKey:YTBRNEUEFCNVHC-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
7.0×10−2 6000 Li et al. (2003) L 368)
7.5×10−2 6700 Li et al. (2003) L 369)
5.0×10−2 Lau et al. (2006) M 721)
3.3×10−2 Lau et al. (2006) M 722)
3.5×10−2 5300 Charles and Destaillats (2005) M 33)
1.0×10−1 Fendinger and Glotfelty (1990) M
5.0×10−2 Dunnivant et al. (1988) M
5.0×10−2 Dunnivant and Elzerman (1988) M 725)
3.3×10−3 4900 Paasivirta and Sinkkonen (2009) V
5.6×10−2 Mackay et al. (2006b) V
5.9×10−2 Mackay et al. (1992a) V
5.9×10−2 Shiu and Mackay (1986) V
9.1×10−2 Burkhard et al. (1985) V
1.0×10−1 Chiou et al. (1980) V
3.3×10−2 Murphy et al. (1983b) X 24) 726)
6.8×10−2 Dunnivant et al. (1988) C
4.5×10−2 Keshavarz et al. (2022) Q
5.5×10−2 Duchowicz et al. (2020) Q 185)
9.7×10−2 Hilal et al. (2008) Q
1.8×10−1 Modarresi et al. (2007) Q 68)
2.1×10−2 Lee (2007) Q 723)
4.8×10−2 Lee (2007) Q 724)
4.4×10−2 Dunnivant et al. (1992) Q
4.3×10−2 Meylan and Howard (1991) Q
5.0×10−2 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

  • 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).
  • Charles, M. J. & Destaillats, H.: Experimental determinations of Henry’s law constants of polybrominated diphenyl ethers (PBDEs) to evaluate exposure to aquatic biota, technical completion report, University of California Water Resources Center, UC Berkeley, URL https://escholarship.org/uc/item/9zv0s4np (2005).
  • Chiou, C. T., Freed, V. H., Peters, L. J., & Kohnert, R. L.: Evaporation of solutes from water, Environ. Int., 3, 231–236, doi:10.1016/0160-4120(80)90123-3 (1980).
  • 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.: Aqueous solubility and Henry’s law constant data for PCB congeners for evaluation of quantitative structure-property relationships (QSPRs), Chemosphere, 17, 525–541, doi:10.1016/0045-6535(88)90028-8 (1988).
  • Dunnivant, F. M., Coates, J. T., & Elzerman, A. W.: Experimentally determined Henry’s law constants for 17 polychlorobiphenyl congeners, Environ. Sci. Technol., 22, 448–453, doi:10.1021/ES00169A013 (1988).
  • 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).
  • Fendinger, N. J. & Glotfelty, D. E.: Henry’s law constants for selected pesticides, PAHs and PCBs, Environ. Toxicol. Chem., 9, 731–735, doi:10.1002/ETC.5620090606 (1990).
  • 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).
  • Lau, F. K., Charles, M. J., & Cahill, T. M.: Evaluation of gas-stripping methods for the determination of Henry’s law constants for polybrominated diphenyl ethers and polychlorinated biphenyls, J. Chem. Eng. Data, 51, 871–878, doi:10.1021/JE050308B (2006).
  • 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).
  • 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).
  • Murphy, T. J., Pokojowczyk, J. C., & Mullin, M. D.: Vapor exchange of PCBs with Lake Michigan: The atmosphere as a sink for PCBs, in: Physical Behavior of PCBs in the Great Lakes, edited by Mackay, D., Patterson, S., Eisenreich, S. J., & Simmons, M. S., pp. 49–58, Ann Arbor Science, Ann Arbor, Mich. (1983b).
  • 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).
  • 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).

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

21) Several references are given in the list of Henry's law constants but not assigned to specific species.
24) Value at "room temperature".
33) Fitting the temperature dependence dlnH/d(1/T) produced a low correlation coefficient (r2 < 0.9). The data should be treated with caution.
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.
368) Literature-derived value.
369) Final adjusted value.
721) Modified gas-stripping method (MGSM); see Lau et al. (2006) for details.
722) Integrated gas-stripping method (IGSM); see Lau et al. (2006) for details.
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.
725) The same data were also published in Dunnivant et al. (1988).
726) Value given here as quoted by Dunnivant et al. (1988).

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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