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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 Please do not cite the old paper anymore.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) → Chlorocarbons (C, H, Cl) → 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane

FORMULA:C14H9Cl5
TRIVIAL NAME: DDT; p,p'-DDT
CAS RN:50-29-3
STRUCTURE
(FROM NIST):
InChIKey:YVGGHNCTFXOJCH-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
9.1×10−1 Shen and Wania (2005) L 368)
9.1×10−1 Shen and Wania (2005) L 369)
1.9×10−1 Mackay and Shiu (1981) L
9.0×10−1 7500 Cetin et al. (2006) M
1.2 Altschuh et al. (1999) M
7.7×10−1 Fendinger et al. (1989) M 73)
1.2 Fendinger et al. (1989) M 647)
Mackay et al. (2006d) V 560)
1.7×10−1 Ballschmiter and Wittlinger (1991) V
3.4×10−1 Calamari et al. (1991) V 12)
4.2×10−1 Suntio et al. (1988) V 12)
6.1×10−1 Caron et al. (1985) V
3.7×10−1 Yoshida et al. (1983) V
1.3×10−1 Burkhard and Guth (1981) V
2.5×10−1 Mackay and Leinonen (1975) V
1.9×10−2 7800 Paasivirta et al. (1999) T
4.2×10−3 Barcelo and Hennion (1997) X 569)
1.7×10−1 Suntio et al. (1988) C 683)
2.0×10−1 Ryan et al. (1988) C
4.3×10−1 Keshavarz et al. (2022) Q
4.4×10−2 Duchowicz et al. (2020) Q 300)
6.4×10−1 Zhang et al. (2010) Q 288) 289)
6.2×10−1 Zhang et al. (2010) Q 288) 290)
1.6×101 Zhang et al. (2010) Q 288) 291)
2.0×10−1 Zhang et al. (2010) Q 288) 292)
7.7×10−3 Goodarzi et al. (2010) Q 570)
6.7×10−1 Hilal et al. (2008) Q
3.5×10−1 Modarresi et al. (2007) Q 68)
1.2 Duchowicz et al. (2020) ? 21) 186)
2.8×10−1 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).
  • Ballschmiter, K. & Wittlinger, R.: Interhemisphere exchange of hexachlorocyclohexanes, hexachlorobenzene, polychlorobiphenyls, and 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane in the lower troposphere, Environ. Sci. Technol., 25, 1103–1111, doi:10.1021/ES00018A014 (1991).
  • 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).
  • Burkhard, N. & Guth, J. A.: Rate of volatilisation of pesticides from soil surfaces; comparison of calculated results with those determined in a laboratory model system, Pestic. Sci., 12, 37–44, doi:10.1002/PS.2780120106 (1981).
  • Calamari, D., Bacci, E., Focardi, S., Gaggi, C., Morosini, M., & Vighi, M.: Role of plant biomass in the global environmental partitioning of chlorinated hydrocarbons, Environ. Sci. Technol., 25, 1489–1495, doi:10.1021/ES00020A020 (1991).
  • Caron, G., Suffet, I. H., & Belton, T.: Effect of dissolved organic carbon on the environmental distribution of nonpolar organic compounds, Chemosphere, 14, 993–1000, doi:10.1016/0045-6535(85)90020-7 (1985).
  • 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).
  • 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).
  • Fendinger, N. J., Glotfelty, D. E., & Freeman, H. P.: Comparison of two experimental techniques for determining air/water Henry’s law constants, Environ. Sci. Technol., 23, 1528–1531, doi:10.1021/ES00070A013 (1989).
  • 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).
  • 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).
  • 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).
  • 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, 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).
  • 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).
  • Yoshida, K., Shigeoka, T., & Yamauchi, F.: Non-steady state equilibrium model for the preliminary prediction of the fate of chemicals in the environment, Ecotoxicol. Environ. Saf., 7, 179–190, doi:10.1016/0147-6513(83)90064-7 (1983).
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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.
73) Value at T = 296 K.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
288) Data taken from the supplement.
289) Calculated using the EPI Suite (v4.0) method.
290) Calculated using the SPARC (v4.2) method.
291) Calculated using the COSMOtherm (v2.1) method.
292) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
300) Value from the test set for true external validation.
368) Literature-derived value.
369) Final adjusted value.
560) Mackay et al. (2006d) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.
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.
647) Measured with the wetted-wall column at room temperature.
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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