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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 Please do not cite the old paper anymore.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 chlorine (Cl) → Chlorocarbons (C, H, Cl) → 1,1-dichloroethane

FORMULA:CHCl2CH3
CAS RN:75-34-3
STRUCTURE
(FROM NIST):
InChIKey:SCYULBFZEHDVBN-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.7×10−3 3900 Schwardt et al. (2021) L 1)
1.7×10−3 4000 Burkholder et al. (2019) L 1)
1.5×10−3 3900 Burkholder et al. (2019) L 71)
1.7×10−3 4100 Burkholder et al. (2015) L
1.5×10−3 3900 Burkholder et al. (2015) L 71)
1.7×10−3 4000 Brockbank (2013) L 1)
1.7×10−3 4100 Warneck (2007) L
1.8×10−3 4100 Fogg and Sangster (2003) L
1.6×10−3 3700 Staudinger and Roberts (2001) L
1.5×10−3 3600 Staudinger and Roberts (1996) L
1.7×10−3 Mackay and Shiu (1981) L
2.0×10−3 3900 Hiatt (2013) M
1.9×10−3 3300 Chen et al. (2012) M
2.0×10−3 Bobadilla et al. (2003) M
1.6×10−3 3900 Görgényi et al. (2002) M 666)
2.2×10−3 Hovorka and Dohnal (1997) M 12)
1.8×10−3 2600 Kondoh and Nakajima (1997) M
2.0×10−3 4300 Dewulf et al. (1995) M
1.5×10−3 4900 Wright et al. (1992) M 667)
1.7×10−3 3700 Tse et al. (1992) M
1.7×10−3 2100 Lamarche and Droste (1989) M 347)
1.5×10−3 3100 Ashworth et al. (1988) M 279)
1.8×10−3 4100 Gossett (1987) M
1.3×10−3 4900 Ervin et al. (1980) M
1.8×10−3 Warner et al. (1980) M
1.0×10−3 Sato and Nakajima (1979b) M 14)
1.8×10−3 4400 Rex (1906) M
1.7×10−3 Mackay et al. (2006b) V
1.6×10−3 Mackay et al. (1993) V
1.8×10−3 Warner et al. (1980) V
1.7×10−3 Smith and Bomberger (1980) V 24)
1.7×10−3 Dilling (1977) V
1.7×10−3 Hine and Mookerjee (1975) V
1.7×10−3 Yaws (2003) X 238)
1.7×10−3 3800 Barr and Newsham (1987) X 299)
1.8×10−3 1700 Goldstein (1982) X 299)
2.4×10−3 Ryan et al. (1988) C
1.8×10−3 Shen (1982) C
5.1×10−4 Wang et al. (2017) Q 81) 239)
4.2×10−3 Wang et al. (2017) Q 81) 240)
6.5×10−3 Wang et al. (2017) Q 81) 241)
2.6×10−3 Gharagheizi et al. (2012) Q
2.0×10−3 Raventos-Duran et al. (2010) Q 243) 244)
3.1×10−3 Raventos-Duran et al. (2010) Q 245)
7.8×10−4 Raventos-Duran et al. (2010) Q 246)
1.6×10−3 Gharagheizi et al. (2010) Q 247)
3.2×10−3 Hilal et al. (2008) Q
1.4×10−3 Modarresi et al. (2007) Q 68)
3300 Kühne et al. (2005) Q
1.8×10−3 Yaffe et al. (2003) Q 249) 250)
5.0×10−4 English and Carroll (2001) Q 231) 275)
1.1×10−3 Katritzky et al. (1998) Q
1.4×10−3 Nirmalakhandan and Speece (1988) Q
1.8×10−3 Mackay et al. (2006b) ?
3900 Kühne et al. (2005) ?
1.7×10−3 Yaws (1999) ? 21)
1.1×10−3 Abraham and Weathersby (1994) ? 21)
1.6×10−3 Mackay et al. (1993) ?
1.7×10−3 Yaws and Yang (1992) ? 21)
1.7×10−3 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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  • Ervin, A. L., Mangone, M. A., & Singley, J. E.: Trace organics removal by air stripping, in: Proceedings of the Annual Conference of the American Water Works Association, pp. 507–530 (1980).
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  • 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).
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry’s law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA (1982).
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  • Gossett, J. M.: Measurement of Henry’s law constants for C1 and C2 chlorinated hydrocarbons, Environ. Sci. Technol., 21, 202–208, doi:10.1021/ES00156A012 (1987).
  • Hiatt, M. H.: Determination of Henry’s law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902–908, doi:10.1021/JE3010535 (2013).
  • 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).
  • Hine, J. & Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292–298, doi:10.1021/JO00891A006 (1975).
  • Hovorka, Š. & Dohnal, V.: Determination of air–water partitioning of volatile halogenated hydrocarbons by the inert gas stripping method, J. Chem. Eng. Data, 42, 924–933, doi:10.1021/JE970046G (1997).
  • Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
  • Kondoh, H. & Nakajima, T.: Optimization of headspace cryofocus gas chromatography/mass spectrometry for the analysis of 54 volatile organic compounds, and the measurement of their Henry’s constants, J. Environ. Chem., 7, 81–89, doi:10.5985/JEC.7.81 (1997).
  • 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).
  • Lamarche, P. & Droste, R. L.: Air stripping mass transfer correlations for volatile organics, J. Am. Water Works Assoc., 81, 78–89, doi:10.1002/J.1551-8833.1989.TB03326.X (1989).
  • 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.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006b).
  • 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).
  • 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).
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  • Sato, A. & Nakajima, T.: A structure-activity relationship of some chlorinated hydrocarbons, Arch. Environ. Health, 34, 69–75, doi:10.1080/00039896.1979.10667371 (1979b).
  • 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).
  • Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79–82, doi:10.1080/00022470.1982.10465374 (1982).
  • Smith, J. H. & Bomberger, D. C.: Prediction of volatilization rate of chemicals in water, in: Hydrocarbons and Halogenated Hydrocarbons in the Aquatic Environment, edited by Afghan, B. K., Mackay, D., Braun, H. E., Chau, A. S. Y., Lawrence, J., Lean, D. R. S., Meresz, O., Miles, J. R. W., Pierce, R. C., Rees, G. A. V., White, R. E., Whittle, D. M., & Williams, D. T., pp. 445–451, Plenum Press New York (1980).
  • Staudinger, J. & Roberts, P. V.: A critical review of Henry’s law constants for environmental applications, Crit. Rev. Environ. Sci. Technol., 26, 205–297, doi:10.1080/10643389609388492 (1996).
  • Staudinger, J. & Roberts, P. V.: A critical compilation of Henry’s law constant temperature dependence relations for organic compounds in dilute aqueous solutions, Chemosphere, 44, 561–576, doi:10.1016/S0045-6535(00)00505-1 (2001).
  • Tse, G., Orbey, H., & Sandler, S. I.: Infinite dilution activity coefficients and Henry’s law coefficients of some priority water pollutants determined by a relative gas chromatographic method, Environ. Sci. Technol., 26, 2017–2022, doi:10.1021/ES00034A021 (1992).
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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.
14) Value at T = 310 K.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
24) Value at "room temperature".
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.
71) Solubility in sea water.
81) Value at T = 288 K.
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.
238) Value given here as quoted by Gharagheizi et al. (2010).
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.
247) Calculated using a combination of a group contribution method and neural networks.
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.
275) Value from the test dataset.
279) Data are taken from the report by Howe et al. (1987).
299) Value given here as quoted by Staudinger and Roberts (1996).
347) The temperature dependence is recalculated using the data in Table 4 of Lamarche and Droste (1989) and not taken from their Table 5.
666) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −372.18420 +19566.35271/T +52.67600 ln(T)) mol m−3 Pa−1, with T in K.
667) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −1295.59488 +61538.96732/T +190.02999 ln(T)) mol m−3 Pa−1, with T in 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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