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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 Please do not cite the old paper anymore.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) → Oxygenated chlorocarbons (C, H, O, Cl) → dieldrin

FORMULA:C12H8OCl6
CAS RN:60-57-1
STRUCTURE
(FROM NIST):
InChIKey:DFBKLUNHFCTMDC-NLUYNBKHSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.0 Shen and Wania (2005) L 368)
9.1×10−1 Shen and Wania (2005) L 369)
9.1×10−1 Mackay and Shiu (1981) L
6.5×10−1 Chao et al. (2017) M
9.2×10−1 5800 Cetin et al. (2006) M
9.8×10−1 Altschuh et al. (1999) M
3.4×10−1 Slater and Spedding (1981) M 12)
1.7×10−1 Warner et al. (1980) M
8.9×10−1 Mackay et al. (2006d) V
8.9×10−1 Suntio et al. (1988) V 12)
4.9×101 Mackay and Leinonen (1975) V
8.8×10−3 Barcelo and Hennion (1997) X 569)
1.7×10−1 Hilal et al. (2008) C
5.0×101 Suntio et al. (1988) C 12)
2.2×101 Suntio et al. (1988) C 683)
9.8×10−1 Suntio et al. (1988) C 683)
1.7×10−1 Suntio et al. (1988) C
4.7×10−2 Suntio et al. (1988) C
1.3 Ryan et al. (1988) C
1.7×10−1 Shen (1982) C
2.4×10−1 Keshavarz et al. (2022) Q
7.2×10−1 Duchowicz et al. (2020) Q
7.4×10−4 Goodarzi et al. (2010) Q 570) 573)
1.1 Hilal et al. (2008) Q
2.7 Modarresi et al. (2007) Q 68)
9.9×10−1 Duchowicz et al. (2020) ? 21) 186)
1.2 MacBean (2012a) ?
5.7×101 Brimblecombe (1986) ? 81)

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

  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & Piringer, O. G.: Henry’s law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871–1887, doi:10.1016/S0045-6535(99)00082-X (1999).
  • Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
  • Brimblecombe, P.: Air Composition & Chemistry, Cambridge University Press, Cambridge, ISBN 0521459729 (1986).
  • Cetin, B., Ozer, S., Sofuoglu, A., & Odabasi, M.: Determination of Henry’s law constants of organochlorine pesticides in deionized and saline water as a function of temperature, Atmos. Environ., 40, 4538–4546, doi:10.1016/J.ATMOSENV.2006.04.009 (2006).
  • Chao, H.-P., Lee, J.-F., & Chiou, C. T.: Determination of the Henry’s law constants of low-volatility compounds via the measured air-phase transfer coefficients, Wat. Res., 120, 238–244, doi:10.1016/J.WATRES.2017.04.074 (2017).
  • 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).
  • Goodarzi, M., Ortiz, E. V., Coelho, L. D. S., & Duchowicz, P. R.: Linear and non-linear relationships mapping the Henry’s law parameters of organic pesticides, Atmos. Environ., 44, 3179–3186, doi:10.1016/J.ATMOSENV.2010.05.025 (2010).
  • 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).
  • MacBean, C.: The Pesticide Manual, 16th Edition, Supplementary Entries – Extended, Tech. rep., British Crop Production Council, ISBN 190139686X (2012a).
  • Mackay, D. & Leinonen, P. J.: Rate of evaporation of low-solubility contaminants from water bodies to atmosphere, Environ. Sci. Technol., 9, 1178–1180, doi:10.1021/ES60111A012 (1975).
  • 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., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
  • 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).
  • Ryan, J. A., Bell, R. M., Davidson, J. M., & O’Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299–2323, doi:10.1016/0045-6535(88)90142-7 (1988).
  • Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79–82, doi:10.1080/00022470.1982.10465374 (1982).
  • Shen, L. & Wania, F.: Compilation, evaluation, and selection of physical-chemical property data for organochlorine pesticides, J. Chem. Eng. Data, 50, 742–768, doi:10.1021/JE049693F (2005).
  • Slater, R. M. & Spedding, D. J.: Transport of dieldrin between air and water, Arch. Environ. Contam. Toxicol., 10, 25–33, doi:10.1007/BF01057572 (1981).
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., & Glotfelty, D.: Critical review of Henry’s law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1–59, doi:10.1007/978-1-4612-3850-8_1 (1988).
  • Warner, H. P., Cohen, J. M., & Ireland, J. C.: Determination of Henry’s law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA (1980).

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.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
368) Literature-derived value.
369) Final adjusted value.
569) Value given here as quoted by Goodarzi et al. (2010).
570) Goodarzi et al. (2010) compared several QSPR methods and found that the Levenberg-Marquardt algorithm with Bayesian regularization produces the best results. Values obtained with other methods can be found in their supplement.
573) Value from the test set.
683) Value for T = 293... 298 K.

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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