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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 Please do not cite the old paper anymore.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 sulfur (S) → Sulfur (C, H, O, N, Cl, S) → dipropyl sulfide

FORMULA:C3H7SC3H7
CAS RN:111-47-7
STRUCTURE
(FROM NIST):
InChIKey:ZERULLAPCVRMCO-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.3×10−3 5700 Plyasunova et al. (2004) L
3.3×10−3 4500 Przyjazny et al. (1983) M
2.7×10−3 Yaws et al. (2003) V 804)
2.7×10−3 Yaws (2003) X 238)
7.8×10−3 Keshavarz et al. (2022) Q
2.0×10−2 Duchowicz et al. (2020) Q 300)
8.9×10−4 Gharagheizi et al. (2012) Q
2.3×10−3 Gharagheizi et al. (2010) Q 247)
3.4×10−3 Hilal et al. (2008) Q
4500 Kühne et al. (2005) Q
4.8×10−3 Yaffe et al. (2003) Q 249) 273)
1.9×10−3 Yao et al. (2002) Q 230)
3.1×10−3 English and Carroll (2001) Q 231) 232)
1.8×10−3 Nirmalakhandan et al. (1997) Q
3.0×10−3 Duchowicz et al. (2020) ? 21) 186)
4500 Kühne et al. (2005) ?
1.2×10−3 Yaws (1999) ? 21)
3.5×10−3 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).
  • 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).
  • English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
  • Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
  • Gharagheizi, F., Eslamimanesh, A., Mohammadi, A. H., & Richon, D.: Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water, J. Chem. Thermodyn., 47, 295–299, doi:10.1016/J.JCT.2011.11.015 (2012).
  • 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).
  • 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).
  • 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).
  • 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).
  • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
  • Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
  • Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
  • Yaws, C. L., Bajaj, P., Singh, H., & Pike, R. W.: Solubility & Henry’s law constants for sulfur compounds in water, Chem. Eng., pp. 60–64 (2003).

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

21) Several references are given in the list of Henry's law constants but not assigned to specific species.
186) Experimental value, extracted from HENRYWIN.
230) Yao et al. (2002) compared two QSPR methods and found that radial basis function networks (RBFNs) are better than multiple linear regression. In their paper, they provide neither a definition nor the unit of their Henry's law constants. Comparing the values with those that they cite from Yaws (1999), it is assumed that they use the variant Hvpx and the unit atm.
231) English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
232) Value from the training dataset.
238) Value given here as quoted by Gharagheizi et al. (2010).
247) Calculated using a combination of a group contribution method and neural networks.
249) Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
273) Value from the test set.
300) Value from the test set for true external validation.
804) Yaws et al. (2003) present Henry's law constants based on water solubility and vapor pressure. The water solubility is calculated using a correlation to the boiling point. For the vapor pressures, no references are provided.

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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