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 Please do not cite the old paper anymore.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

FORMULA:C16H10
CAS RN:129-00-0
STRUCTURE
(FROM NIST):
InChIKey:BBEAQIROQSPTKN-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.9×10−1 5500 Schwardt et al. (2021) L 1)
1.1 6900 Brockbank (2013) L 1)
7.5×10−1 Ma et al. (2010b) L 368)
7.5×10−1 Ma et al. (2010b) L 369)
6.6×10−1 4800 Fogg and Sangster (2003) L
8.3×10−1 Mackay and Shiu (1981) L
4.1×10−1 Lee et al. (2012) M
8.5×10−1 6300 Reza and Trejo (2004) M
2.0 Altschuh et al. (1999) M
5.9×10−1 5500 Bamford et al. (1999a) M
5.0×10−1 De Maagd et al. (1998) M 12)
1.1 De Maagd et al. (1998) M 12)
8.3×10−1 Shiu and Mackay (1997) M
9.1×10−1 Mackay and Shiu (1981) M
5.3×10−1 Southworth (1979) M
1.1 Mackay et al. (2006a) V
1.1 Shiu and Ma (2000) V
1.4 De Maagd et al. (1998) V 12)
1.1 Shiu and Mackay (1997) V
3.6×10−2 Hwang et al. (1992) V
1.1 Eastcott et al. (1988) V
7.6×10−1 Cabani et al. (1981) V
9.4×10−1 Southworth (1979) V
2.2 7600 Wauchope and Haque (1972) V
1.4×10−1 5700 Paasivirta et al. (1999) T
1.9 Smith et al. (1993) C 374)
1.4×10−3 Ryan et al. (1988) C
7.6 Petrasek et al. (1983) C
7.8×10−1 Keshavarz et al. (2022) Q
3.0×10−1 Duchowicz et al. (2020) Q 185)
1.3 Abraham et al. (2019) Q
4.7×10−1 Parnis et al. (2015) Q 371)
3.6×10−1 Schröder et al. (2010) Q 365)
2.3×10−1 Hilal et al. (2008) Q
2.3 Modarresi et al. (2007) Q 68)
5200 Kühne et al. (2005) Q
8.4×10−1 English and Carroll (2001) Q 231) 232)
5.4×10−1 Nirmalakhandan and Speece (1988) Q
8.3×10−1 Duchowicz et al. (2020) ? 21) 186)
5500 Kühne et al. (2005) ?
9.0×10−1 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).
  • Abraham, M. H., Acree Jr., W. E., Hoekman, D., Leo, A. J., & Medlin, M. L.: A new method for the determination of Henry’s law constants (air–water-partition coefficients), Fluid Phase Equilib., 502, 112 300, doi:10.1016/J.FLUID.2019.112300 (2019).
  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & Piringer, O. G.: Henry’s law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871–1887, doi:10.1016/S0045-6535(99)00082-X (1999).
  • Bamford, H. A., Poster, D. L., & Baker, J. E.: Temperature dependence of Henry’s law constants of thirteen polycyclic aromatic hydrocarbons between 4∘C and 31∘C, Environ. Toxicol. Chem., 18, 1905–1912, doi:10.1002/ETC.5620180906 (1999a).
  • Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
  • Cabani, S., Gianni, P., Mollica, V., & Lepori, L.: Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution, J. Solution Chem., 10, 563–595, doi:10.1007/BF00646936 (1981).
  • De Maagd, P. G.-J., Ten Hulscher, D. T. E. M., van den Heuvel, H., Opperhuizen, A., & Sijm, D. T. H. M.: Physicochemical properties of polycyclic aromatic hydrocarbons: Aqueous solubilities, n-octanol/water partition coefficients, and Henry’s law constants, Environ. Toxicol. Chem., 17, 251–257, doi:10.1002/ETC.5620170216 (1998).
  • 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).
  • Eastcott, L., Shiu, W. Y., & Mackay, D.: Environmentally relevant physical-chemical properties of hydrocarbons: A review of data and development of simple correlations, Oil Chem. Pollut., 4, 191–216, doi:10.1016/S0269-8579(88)80020-0 (1988).
  • 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).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • 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).
  • Hwang, Y.-L., Olson, J. D., & Keller, II, G. E.: Steam stripping for removal of organic pollutants from water. 2. Vapor-liquid equilibrium data, Ind. Eng. Chem. Res., 31, 1759–1768, doi:10.1021/IE00007A022 (1992).
  • 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).
  • 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).
  • 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., 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 25∘C, J. Chem. Eng. Data, 55, 819–825, doi:10.1021/JE900477X (2010b).
  • 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).
  • Petrasek, A. C., Kugelman, I. J., Austern, B. M., Pressley, T. A., Winslow, L. A., & Wise, R. H.: Fate of toxic organic compounds in wastewater treatment plants, J. Water Pollut. Control Fed., 55, 1286–1296 (1983).
  • Reza, J. & Trejo, A.: Temperature dependence of the infinite dilution activity coefficient and Henry’s law constant of polycyclic aromatic hydrocarbons in water, Chemosphere, 56, 537–547, doi:10.1016/J.CHEMOSPHERE.2004.04.020 (2004).
  • 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).
  • Schwardt, A., Dahmke, A., & Köber, R.: Henry’s law constants of volatile organic compounds between 0 and 95∘C – Data compilation and complementation in context of urban temperature increases of the subsurface, Chemosphere, 272, 129 858, doi:10.1016/J.CHEMOSPHERE.2021.129858 (2021).
  • Shiu, W. Y. & Ma, K.-C.: Temperature dependence of physical-chemical properties of selected chemicals of environmental interest. I. mononuclear and polynuclear aromatic hydrocarbons, J. Phys. Chem. Ref. Data, 29, 41–130, doi:10.1063/1.556055 (2000).
  • Shiu, W.-Y. & Mackay, D.: Henry’s law constants of selected aromatic hydrocarbons, alcohols, and ketones, J. Chem. Eng. Data, 42, 27–30, doi:10.1021/JE960218U (1997).
  • Smith, J. R., Neuhauser, E. F., Middleton, A. C., Cunningham, J. J., Weightman, R. L., & Linz, D. G.: Treatment of organically contaminated groundwaters in municipal activated sludge systems, Water Environ. Res., 65, 804–818, doi:10.2175/WER.65.7.2 (1993).
  • Southworth, G. R.: The role of volatilization in removing polycyclic aromatic hydrocarbons from aquatic environments, Bull. Environ. Contam. Toxicol., 21, 507–514, doi:10.1007/BF01685462 (1979).
  • Wauchope, R. D. & Haque, R.: Aqueous solutions of nonpolar compounds. Heat-capacity effects, Can. J. Chem., 50, 133–138, doi:10.1139/V72-022 (1972).

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.
365) Calculated using the COSMO-RS method.
368) Literature-derived value.
369) Final adjusted value.
371) Calculated using COSMOtherm.
374) Value at T = 299 K.

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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