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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 Please do not cite the old paper anymore.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 oxygen (O) → Carboxylic acids (RCOOH) and peroxy carboxylic acids (RCOOOH) → benzenecarboxylic acid

FORMULA:C6H5COOH
TRIVIAL NAME: benzoic acid
CAS RN:65-85-0
STRUCTURE
(FROM NIST):
InChIKey:WPYMKLBDIGXBTP-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.9×102 Li et al. (2007) M
2.6×102 Duchowicz et al. (2020) V 187)
2.5×102 Mackay et al. (2006c) V
1.4×102 Lide and Frederikse (1995) V
2.1 Mackay et al. (1995) V
1.7×102 Meylan and Howard (1991) V
1.4×102 6500 Goldstein (1982) X 299)
1.4×102 Howard (1989) X 414)
3.1×102 Duchowicz et al. (2020) Q
4.6×102 Wang et al. (2017) Q 81) 239)
5.1×102 Wang et al. (2017) Q 81) 240)
3.5×102 Wang et al. (2017) Q 81) 241)
1.2×102 Raventos-Duran et al. (2010) Q 243) 244)
1.6×102 Raventos-Duran et al. (2010) Q 245)
9.9×101 Raventos-Duran et al. (2010) Q 246)
2.4×102 Hilal et al. (2008) Q
6700 Kühne et al. (2005) Q
9.1×101 Meylan and Howard (1991) Q
1.5×103 Maniere et al. (2011) ? 12) 166)
6200 Kühne et al. (2005) ?
2.4×102 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

  • 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).
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry’s law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA (1982).
  • 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).
  • Howard, P. H.: Handbook of Environmental fate and exposure data for organic chemicals. Vol. I: Large production and priority pollutants, Lewis Publishers Inc. Chelsea, Michigan, ISBN 0873711513 (1989).
  • 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).
  • Li, H., Ellis, D., & Mackay, D.: Measurement of low air–water partition coefficients of organic acids by evaporation from a water surface, J. Chem. Eng. Data, 52, 1580–1584, doi:10.1021/JE600556D (2007).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • Maniere, I., Bouneb, F., Fastier, A., Courty, B., Dumenil, J., Poupard, M., & Mercier, T.: AGRITOX-Database on pesticide active substances, Toxicol. Lett., 205S, S231–S232, doi:10.1016/J.TOXLET.2011.05.792, URL https://www.data.gouv.fr/fr/datasets/base-de-donnees-agritox (2011).
  • 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).
  • 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).
  • Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
  • 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

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.
81) Value at T = 288 K.
166) Data taken from the AGRITOX database file agritox-20210608.zip.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
299) Value given here as quoted by Staudinger and Roberts (1996).
414) Value given here as quoted by Mackay et al. (1995).

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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