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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 Please do not cite the old paper anymore.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 Constants → Organic species with sulfur (S) → Sulfur (C, H, O, N, Cl, S) → dimethyl disulfide

FORMULA:CH3SSCH3
CAS RN:624-92-0
STRUCTURE
(FROM NIST):
InChIKey:WQOXQRCZOLPYPM-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.8×10−3 Burkholder et al. (2019) L
5.8×10−3 Burkholder et al. (2015) L
8.3×10−3 3700 Brockbank (2013) L
7.4×10−3 4200 Plyasunova et al. (2004) L
6.7×10−3 5200 Bruneel et al. (2016) M
5.8×10−3 Schuhfried et al. (2011) M
6.5×10−3 3200 Falabella (2007) M 11) 340)
9.1×10−3 4100 Iliuta and Larachi (2005b) M
7.8×10−3 Souchon et al. (2004) M
5.9×10−3 Pollien et al. (2003) M
3.6×10−3 McIntosh and Heffron (2000) M 14)
9.4×10−3 4300 Przyjazny et al. (1983) M
8.6×10−3 Mazza (1980) M
8.3×10−3 Vitenberg et al. (1975) M 12)
1.7×10−2 Mackay et al. (2006d) V
1.7×10−2 Mackay et al. (1995) V
9.0×10−3 Vitenberg et al. (1975) R 12)
3.0×10−2 Hilal et al. (2008) Q
8.7×10−2 Modarresi et al. (2007) Q 68)
1700 Kühne et al. (2005) Q
4.6×10−3 Nirmalakhandan et al. (1997) Q
1600 Kühne et al. (2005) ?
9.0×10−3 Abraham et al. (1990) ?

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

  • Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
  • Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
  • Bruneel, J., Walgraeve, C., Van Huffel, K., & Van Langenhove, H.: Determination of the gas-to-liquid partitioning coefficients using a new dynamic absorption method (DynAb method), Chem. Eng. J., 283, 544–552, doi:10.1016/J.CEJ.2015.07.053 (2016).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
  • Falabella, J. B.: Air–water partitioning of volatile organic compounds and greenhouse gases in the presence of salts, Ph.D. thesis, Georgia Institute of Technology, USA, URL http://hdl.handle.net/1853/16221 (2007).
  • 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).
  • Iliuta, M. C. & Larachi, F.: Solubility of dimethyldisulfide (DMDS) in aqueous solutions of Fe(III) complexes of trans-1,2-cyclohexanediaminetetraacetic acid (CDTA) using the static headspace method, Fluid Phase Equilib., 233, 184–189, doi:10.1016/J.FLUID.2005.05.004 (2005b).
  • 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).
  • 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. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
  • Mazza, G.: Relative volatilities of some onion flavour components, Int. J. Food Sci. Technol., 15, 35–41, doi:10.1111/J.1365-2621.1980.TB00916.X (1980).
  • McIntosh, J. M. & Heffron, J. J. A.: Modelling alterations in the partition coefficient in in vitro biological systems using headspace gas chromatography, J. Chromatogr. B, 738, 207–216, doi:10.1016/S0378-4347(99)00506-X (2000).
  • 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).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • Plyasunova, N. V., Plyasunov, A. V., & Shock, E. L.: Group contribution values for the thermodynamic functions of hydration at 298.15 K, 0.1 MPa. 2. aliphatic thiols, alkyl sulfides, and polysulfides, J. Chem. Eng. Data, 50, 246–253, doi:10.1021/JE0497045 (2004).
  • Pollien, P., Jordan, A., Lindinger, W., & Yeretzian, C.: Liquid-air partitioning of volatile compounds in coffee: dynamic measurements using proton-transfer-reaction mass spectrometry, Int. J. Mass Spectrom., 228, 69–80, doi:10.1016/S1387-3806(03)00197-0 (2003).
  • Przyjazny, A., Janicki, W., Chrzanowski, W., & Staszewski, R.: Headspace gas chromatographic determination of distribution coefficients of selected organosulphur compounds and their dependence on some parameters, J. Chromatogr., 280, 249–260, doi:10.1016/S0021-9673(00)91567-X (1983).
  • Schuhfried, E., Biasioli, F., Aprea, E., Cappellin, L., Soukoulis, C., Ferrigno, A., Märk, T. D., & Gasperi, F.: PTR-MS measurements and analysis of models for the calculation of Henry’s law constants of monosulfides and disulfides, Chemosphere, 83, 311–317, doi:10.1016/J.CHEMOSPHERE.2010.12.051 (2011).
  • Souchon, I., Athès, V., Pierre, F.-X., & Marin, M.: Liquid-liquid extraction and air stripping in membrane contactor: application to aroma compounds recovery, Desalination, 163, 39–46, doi:10.1016/S0011-9164(04)90174-9 (2004).
  • Vitenberg, A. G., Ioffe, B. V., Dimitrova, Z. S., & Butaeva, I. L.: Determination of gas-liquid partition coefficients by means of gas chromatographic analysis, J. Chromatogr., 112, 319–327, doi:10.1016/S0021-9673(00)99964-3 (1975).

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

11) Measured at high temperature and extrapolated to T⊖ = 298.15 K.
12) Value at T = 293 K.
14) Value at T = 310 K.
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.
340) Values for salt solutions are also available from this reference.

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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