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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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References

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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 Please do not cite the old paper anymore.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) → Carboxylic acids (RCOOH) and peroxy carboxylic acids (RCOOOH) → 2-methylpropanoic acid

FORMULA:(CH3)2CHCOOH
TRIVIAL NAME: isobutyric acid
CAS RN:79-31-2
STRUCTURE
(FROM NIST):
InChIKey:KQNPFQTWMSNSAP-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
4.6×101 Kim and Kim (2016) M
9.6 von Hartungen et al. (2004) M
1.1×101 Khan et al. (1995) M
1.1×101 Khan and Brimblecombe (1992) M
5.6×101 Servant et al. (1991) M 489)
1.4 Mackay et al. (2006c) V
2.5×101 Keshavarz et al. (2022) Q
1.9×101 Duchowicz et al. (2020) Q
1.1×101 Wang et al. (2017) Q 81) 239)
6.3×101 Wang et al. (2017) Q 81) 240)
1.7×101 Wang et al. (2017) Q 81) 241)
2.0×101 Gharagheizi et al. (2012) Q
1.2×101 Raventos-Duran et al. (2010) Q 243) 244)
3.1×101 Raventos-Duran et al. (2010) Q 245)
9.9 Raventos-Duran et al. (2010) Q 246)
2.5×101 Hilal et al. (2008) Q
4.7×101 Modarresi et al. (2007) Q 68)
1.1×101 Duchowicz et al. (2020) ? 21) 186)
1.1×101 Yaws (1999) ? 12) 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., 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).
  • Khan, I. & Brimblecombe, P.: Henry’s law constants of low molecular weight (<130) organic acids, J. Aerosol Sci., 23, S897–S900, doi:10.1016/0021-8502(92)90556-B (1992).
  • Khan, I., Brimblecombe, P., & Clegg, S. L.: Solubilities of pyruvic acid and the lower (C1-C6) carboxylic acids. Experimental determination of equilibrium vapour pressures above pure aqueous and salt solutions, J. Atmos. Chem., 22, 285–302, doi:10.1007/BF00696639 (1995).
  • Kim, Y.-H. & Kim, K.-H.: A simple method for the accurate determination of the Henry’s law constant for highly sorptive, semivolatile organic compounds, Anal. Bioanal. Chem., 408, 775–784, doi:10.1007/S00216-015-9159-3 (2016).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • 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).
  • Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
  • Servant, J., Kouadio, G., Cros, B., & Delmas, R.: Carboxylic monoacids in the air of Mayombe forest (Congo): Role of the forest as a source or sink, J. Atmos. Chem., 12, 367–380, doi:10.1007/BF00114774 (1991).
  • von Hartungen, E., Wisthaler, A., Mikoviny, T., Jaksch, D., Boscaini, E., Dunphy, P. J., & Märk, T. D.: Proton-transfer-reaction mass spectrometry (PTR-MS) of carboxylic acids. Determination of Henry’s law constants and axillary odour investigations, Int. J. Mass Spectrom., 239, 243–248, doi:10.1016/J.IJMS.2004.09.009 (2004).
  • Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).

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.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
489) The value given here was measured at a liquid-phase mixing ratio of 1 μmol mol−1. Servant et al. (1991) found that the Henry's law constant changes at higher concentrations.

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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