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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 Please do not cite the old paper anymore.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) → 1,2,3-trichlorobenzene

FORMULA:C6H3Cl3
CAS RN:87-61-6
STRUCTURE
(FROM NIST):
InChIKey:RELMFMZEBKVZJC-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.2×10−3 4600 Brockbank (2013) L
1.5×10−2 4800 Hiatt (2013) M
6.3×10−3 4600 Brockbank et al. (2013) M
8.0×10−3 Lee et al. (2012) M
3.6×10−3 4200 Dewulf et al. (1999) M
7.9×10−3 Shiu and Mackay (1997) M
1.5×10−2 7300 Kondoh and Nakajima (1997) M
1.4×10−2 ten Hulscher et al. (1992) M 12)
1.1×10−2 Oliver (1985) M
7.9×10−3 Mackay and Shiu (1981) M
4.1×10−3 Mackay et al. (2006b) V
5.8×10−3 Fogg and Sangster (2003) V
2.1×10−3 Fogg and Sangster (2003) V
4.1×10−3 Shiu and Mackay (1997) V
3.3×10−3 Abraham et al. (1994a) V
4.1×10−3 Mackay et al. (1992a) V
4.2×10−3 Bobra et al. (1985) V
4.3×10−3 Mackay and Shiu (1981) V
7.4×10−3 Keshavarz et al. (2022) Q
2.1×10−2 Duchowicz et al. (2020) Q 300)
5.0×10−3 Abraham et al. (2019) Q
8.0×10−3 Li et al. (2014) Q 242)
7.8×10−3 Raventos-Duran et al. (2010) Q 244) 272)
6.2×10−3 Raventos-Duran et al. (2010) Q 245)
4.9×10−3 Raventos-Duran et al. (2010) Q 246)
4.5×10−3 Zhang et al. (2010) Q 288) 289)
6.9×10−3 Zhang et al. (2010) Q 288) 290)
1.6×10−2 Zhang et al. (2010) Q 288) 291)
5.2×10−3 Zhang et al. (2010) Q 288) 292)
8.0×10−3 Hilal et al. (2008) Q
4.6×10−3 Modarresi et al. (2007) Q 68)
4800 Kühne et al. (2005) Q
1.1×10−2 Delgado and Alderete (2002) Q
3.4×10−3 English and Carroll (2001) Q 231) 232)
4.4×10−3 Katritzky et al. (1998) Q
3.5×10−3 Myrdal and Yalkowsky (1994) Q
1.8×10−2 Nirmalakhandan and Speece (1988) Q
7.9×10−3 Duchowicz et al. (2020) ? 21) 186)
4200 Kühne et al. (2005) ?

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., Andonian-Haftvan, J., Whiting, G. S., Leo, A., & Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777–1791, doi:10.1039/P29940001777 (1994a).
  • 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).
  • Bobra, A., Shiu, W. Y., & Mackay, D.: Quantitative structure-activity relationships for the acute toxicity of chlorobenzenes to daphnia magna, Environ. Toxicol. Chem., 4, 297–305, doi:10.1002/ETC.5620040305 (1985).
  • 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).
  • Brockbank, S. A., Russon, J. L., Giles, N. F., Rowley, R. L., & Wilding, W. V.: Infinite dilution activity coefficients and Henry’s law constants of compounds in water using the inert gas stripping method, Fluid Phase Equilib., 348, 45–51, doi:10.1016/J.FLUID.2013.03.023 (2013).
  • Delgado, E. J. & Alderete, J.: On the calculation of Henry’s law constants of chlorinated benzenes in water from semiempirical quantum chemical methods, J. Chem. Inf. Comput. Sci., 42, 559–563, doi:10.1021/CI0101206 (2002).
  • Dewulf, J., van Langenhove, H., & Everaert, P.: Determination of Henry’s law coefficients by combination of the equilibrium partitioning in closed systems and solid-phase microextraction techniques, J. Chromatogr. A, 830, 353–363, doi:10.1016/S0021-9673(98)00877-2 (1999).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Li, H., Wang, X., Yi, T., Xu, Z., & Liu, X.: Prediction of Henry’s law constants for organic compounds using multilayer feedforward neural networks based on linear salvation energy relationship, J. Chem. Pharm. Res., 6, 1557–1564 (2014).
  • 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. I of Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs, Lewis Publishers, Boca Raton, ISBN 0873715136 (1992a).
  • 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).
  • Myrdal, P. & Yalkowsky, S. H.: A simple scheme for calculating aqueous solubility, vapor pressure and Henry’s law constant: application to the chlorobenzenes, SAR QSAR Environ. Res., 2, 17–28, doi:10.1080/10629369408028837 (1994).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Oliver, B. G.: Desorption of chlorinated hydrocarbons from spiked and anthropogenically contaminated sediments, Chemosphere, 14, 1087–1106, doi:10.1016/0045-6535(85)90029-3 (1985).
  • 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).
  • 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).
  • ten Hulscher, T. E. M., van der Velde, L. E., & Bruggeman, W. A.: Temperature dependence of Henry’s law constants for selected chlorobenzenes, polychlorinated biphenyls and polycyclic aromatic hydrocarbons, Environ. Toxicol. Chem., 11, 1595–1603, doi:10.1002/ETC.5620111109 (1992).
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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.
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.
242) Temperature is not specified.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
272) Value from the validation dataset.
288) Data taken from the supplement.
289) Calculated using the EPI Suite (v4.0) method.
290) Calculated using the SPARC (v4.2) method.
291) Calculated using the COSMOtherm (v2.1) method.
292) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
300) Value from the test set for true external validation.

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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