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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 Please do not cite the old paper anymore.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 oxygen (O) → Miscellaneous → 3-oxapentane-1,5-diol

FORMULA:HO(CH2)2O(CH2)2OH
TRIVIAL NAME: diethylene glycol
CAS RN:111-46-6
STRUCTURE
(FROM NIST):
InChIKey:MTHSVFCYNBDYFN-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.3×104 Yaws (2003) X 259)
3.3×104 Yaws (2003) X 238)
9.0×103 Dupeux et al. (2022) Q 260)
2.5×103 Olsen et al. (2016) Q 427)
1.6×103 Olsen et al. (2016) Q 428)
1.7×103 Olsen et al. (2016) Q 429)
4.9×103 HSDB (2015) Q 100)
7.7×103 Gharagheizi et al. (2012) Q
3.8×104 Gharagheizi et al. (2010) Q 247)
2.4×104 Hilal et al. (2008) Q
2.2×104 Yao et al. (2002) Q 230)
2.0×107 Saxena and Hildemann (1996) E 403)
3.3×104 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

  • Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
  • 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).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Olsen, R., Kvamme, B., & Kuznetsova, T.: Free energy of solvation and Henry’s law solubility constants for mono-, di- and tri-ethylene glycol in water and methane, Fluid Phase Equilib., 418, 152–159, doi:10.1016/J.FLUID.2015.10.019 (2016).
  • Saxena, P. & Hildemann, L. M.: Water-soluble organics in atmospheric particles: A critical review of the literature and application of thermodynamics to identify candidate compounds, J. Atmos. Chem., 24, 57–109, doi:10.1007/BF00053823 (1996).
  • 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).

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.
100) Calculated based on the method by Meylan and Howard (1991).
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
403) Value obtained by Saxena and Hildemann (1996) using the group contribution method.
427) Calculated using the free energy perturbation (FEP) method.
428) Calculated using the thermodynamic integration (TI) method.
429) Calculated using the Bennett acceptance ratio (BAR) method.

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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