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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 Please do not cite the old paper anymore.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 ConstantsOrganic species with sulfur (S)Sulfur (C, H, O, N, Cl, S) → 1-heptanethiol

FORMULA:C7H16S
TRIVIAL NAME: heptyl mercaptan
CAS RN:1639-09-4
STRUCTURE
(FROM NIST):
InChIKey:VPIAKHNXCOTPAY-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
4.2×10−4 Plyasunova et al. (2004) L
4.0×10−4 Duchowicz et al. (2020) V 187)
9.5×10−4 Yaws et al. (2003) V 804)
8.2×10−4 Yaws (2003) X 238)
4.8×10−2 Duchowicz et al. (2020) Q
2.7×10−4 Gharagheizi et al. (2012) Q
8.4×10−4 Gharagheizi et al. (2010) Q 247)
2.7×10−3 Hilal et al. (2008) Q
1.2×10−3 Yao et al. (2002) Q 230) 268)
3.3×10−4 Yaws (1999) ? 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).
  • 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).
  • 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).
  • 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.
187) Estimation based on the quotient between vapor pressure and water solubility, 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.
238) Value given here as quoted by Gharagheizi et al. (2010).
247) Calculated using a combination of a group contribution method and neural networks.
268) Value from the test set.
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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