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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 Please do not cite the old paper anymore.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)Polychlorinated biphenyls (PCBs) → 2,2',4,6,6'-pentachlorobiphenyl

FORMULA:C12H5Cl5
TRIVIAL NAME: PCB-104
CAS RN:56558-16-8
STRUCTURE
(FROM NIST):
InChIKey:MTCPZNVSDFCBBE-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.5×10−2 1700 Bamford et al. (2000) M
1.1×10−2 Dunnivant et al. (1988) M
1.1×10−2 Dunnivant and Elzerman (1988) M 725)
2.8×10−3 6300 Paasivirta and Sinkkonen (2009) V
4.3×10−2 Mackay et al. (2006b) V
7.2×10−2 Mackay et al. (1992a) V
5.4×10−3 Burkhard et al. (1985) V
2.0×10−2 Bhangare et al. (2019) Q
4.2×10−2 Lee (2007) Q 723)
3.4×10−2 Lee (2007) Q 724)
3100 Kühne et al. (2005) Q
1.3×10−2 Dunnivant et al. (1992) Q
2000 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

  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).

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

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).

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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