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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 Please do not cite the old paper anymore.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 ConstantsHydrocarbons (C, H)Polynuclear aromatics → naphthalene

FORMULA:C10H8
CAS RN:91-20-3
STRUCTURE
(FROM NIST):
InChIKey:UFWIBTONFRDIAS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.1×10−2 4400 Schwardt et al. (2021) L 1)
2.1×10−2 5400 Brockbank (2013) L 1)
2.1×10−2 Ma et al. (2010b) L 368)
2.2×10−2 Ma et al. (2010b) L 369)
2.2×10−2 5300 Fogg and Sangster (2003) L
2.3×10−2 Mackay and Shiu (1981) L
3.3×10−2 6100 Hiatt (2013) M
6.0×10−2 Lee et al. (2012) M
4.0×10−2 Bobadilla et al. (2003) M
2.4×10−2 Destaillats and Charles (2002) M
1.3×10−2 3600 Dewulf et al. (1999) M
1.8×10−2 Altschuh et al. (1999) M
2.2×10−2 De Maagd et al. (1998) M 12)
2.2×10−2 Shiu and Mackay (1997) M
1.7×10−2 5100 Kondoh and Nakajima (1997) M
2.3×10−2 5700 Alaee et al. (1996) M
2.1×10−2 Zhang and Pawliszyn (1993) M
1.3×10−2 Fendinger and Glotfelty (1990) M
2.7×10−2 Yurteri et al. (1987) M 12)
2.6×10−2 Webster et al. (1985) M
2.0×10−2 Mackay et al. (1979) M
1.8×10−2 Southworth (1979) M
2.2×10−2 5400 Schwarz and Wasik (1977) M
2.3×10−2 Mackay et al. (2006a) V
2.3×10−2 Shiu and Ma (2000) V
3.2×10−2 De Maagd et al. (1998) V 12)
2.3×10−2 Shiu and Mackay (1997) V
2.0×10−2 Lide and Frederikse (1995) V
2.3×10−2 Abraham et al. (1994a) V
9.0×10−3 Hwang et al. (1992) V
7.2×10−3 Eastcott et al. (1988) V
2.3×10−2 Cabani et al. (1981) V
2.4×10−2 Hine and Mookerjee (1975) V
8.4×10−3 Mackay and Leinonen (1975) V
2.5×10−2 5100 Wauchope and Haque (1972) V
2.3×10−2 5600 Wauchope and Haque (1972) V
1.9×10−2 Bohon and Claussen (1951) V
1.1×10−2 2100 Paasivirta et al. (1999) T
2.1×10−2 Mackay et al. (1979) T
7.1×10−3 Yaws (2003) X 259)
2.1×10−2 3600 Goldstein (1982) X 299)
2.7×10−2 McCarty (1980) X 370)
2.0×10−2 Smith et al. (1993) C
2.0×10−2 Ryan et al. (1988) C
1.8×10−2 Dupeux et al. (2022) Q 260)
1.3×10−1 Keshavarz et al. (2022) Q
2.4×10−2 Duchowicz et al. (2020) Q 185)
1.8×10−2 Parnis et al. (2015) Q 371)
2.7×10−2 Schröder et al. (2013) Q 372)
1.5×10−2 Schröder et al. (2010) Q 365)
2.1×10−2 Hilal et al. (2008) Q
4.0×10−2 Modarresi et al. (2007) Q 68)
5200 Kühne et al. (2005) Q
2.4×10−2 Yaffe et al. (2003) Q 249) 250)
2.1×10−2 English and Carroll (2001) Q 231) 232)
3.3×10−4 Katritzky et al. (1998) Q
5.6×10−2 Russell et al. (1992) Q 280)
4.3×10−2 Suzuki et al. (1992) Q 233)
3.2×10−2 Nirmalakhandan and Speece (1988) Q
3.4×10−2 Arbuckle (1983) Q
2.2×10−2 Duchowicz et al. (2020) ? 21) 186)
3.6×10−2 MacBean (2012a) ?
5400 Kühne et al. (2005) ?
8.0×10−3 Yaws and Yang (1992) ? 21)
2.3×10−2 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

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  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
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  • 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).
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  • 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).
  • Lee, H., Kim, H.-J., & Kwon, J.-H.: Determination of Henry’s law constant using diffusion in air and water boundary layers, J. Chem. Eng. Data, 57, 3296–3302, doi:10.1021/JE300954S (2012).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
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  • Mackay, D. & Leinonen, P. J.: Rate of evaporation of low-solubility contaminants from water bodies to atmosphere, Environ. Sci. Technol., 9, 1178–1180, doi:10.1021/ES60111A012 (1975).
  • Mackay, D. & Shiu, W. Y.: A critical review of Henry’s law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175–1199, doi:10.1063/1.555654 (1981).
  • Mackay, D., Shiu, W. Y., & Sutherland, R. P.: Determination of air–water Henry’s law constants for hydrophobic pollutants, Environ. Sci. Technol., 13, 333–337, doi:10.1021/ES60151A012 (1979).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
  • Ma, Y.-G., Lei, Y. D., Xiao, H., Wania, F., & Wang, W.-H.: Critical review and recommended values for the physical-chemical property data of 15 polycyclic aromatic hydrocarbons at 25C, J. Chem. Eng. Data, 55, 819–825, doi:10.1021/JE900477X (2010b).
  • McCarty, P. L.: Organics in water – an engineering challenge, J. Environ. Eng. Div., 106, 1–17 (1980).
  • 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. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., & Wania, F.: Estimation of vapor pressures, solubilities and Henry’s law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811–832, doi:10.1016/S0045-6535(99)00016-8 (1999).
  • Parnis, J. M., Mackay, D., & Harner, T.: Temperature dependence of Henry’s law constants and KOA for simple and heteroatom-substituted PAHs by COSMO-RS, Atmos. Environ., 110, 27–35, doi:10.1016/J.ATMOSENV.2015.03.032 (2015).
  • Russell, C. J., Dixon, S. L., & Jurs, P. C.: Computer-assisted study of the relationship between molecular structure and Henry’s law constant, Anal. Chem., 64, 1350–1355, doi:10.1021/AC00037A009 (1992).
  • Ryan, J. A., Bell, R. M., Davidson, J. M., & O’Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299–2323, doi:10.1016/0045-6535(88)90142-7 (1988).
  • Schröder, B., Santos, L. M. N. B. F., Rocha, M. A. A., Oliveira, M. B., Marrucho, I. M., & Coutinho, J. A. P.: Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS, Chemosphere, 79, 821–829, doi:10.1016/J.CHEMOSPHERE.2010.02.059 (2010).
  • Schröder, B., Coutinho, J., & Santos, L. M. N. B. F.: Predicting physico-chemical properties of alkylated naphthalenes with COSMO-RS, Polycyclic Aromat. Compd., 33, 1–19, doi:10.1080/10406638.2012.683231 (2013).
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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

1) A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
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.
185) Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
186) Experimental value, extracted from HENRYWIN.
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.
233) Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
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.
250) Value from the training set.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
280) Value from the training set.
299) Value given here as quoted by Staudinger and Roberts (1996).
365) Calculated using the COSMO-RS method.
368) Literature-derived value.
369) Final adjusted value.
370) Value given here as quoted by Petrasek et al. (1983).
371) Calculated using COSMOtherm.
372) Calculated using the COSMO-RS 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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