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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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References

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Contact, Imprint, Acknowledgements

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 Please do not cite the old paper anymore.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) → chlorobenzene

FORMULA:C6H5Cl
CAS RN:108-90-7
STRUCTURE
(FROM NIST):
InChIKey:MVPPADPHJFYWMZ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.4×10−3 3700 Schwardt et al. (2021) L 1) 708)
2.6×10−3 3600 Brockbank (2013) L 1)
2.7×10−3 3800 Staudinger and Roberts (2001) L
2.7×10−3 3800 Staudinger and Roberts (1996) L
2.9×10−3 Mackay and Shiu (1981) L
2.0×10−3 3800 Schwardt et al. (2021) M 709)
3.7×10−3 4400 Hiatt (2013) M
1.7×10−3 1300 Lau et al. (2010) M 11) 33)
2.4×10−3 Li et al. (2008) M
1.5×10−3 2300 Lei et al. (2004) M 329)
2.5×10−3 4300 Dewulf et al. (1999) M
1.9×10−3 Ryu and Park (1999) M
3.6×10−3 Dohnal and Hovorka (1999) M 12)
3.4×10−3 de Wolf and Lieder (1998) M 88)
2.7×10−3 Welke et al. (1998) M
3.2×10−3 Shiu and Mackay (1997) M
3.5×10−3 Hovorka and Dohnal (1997) M 12)
3.0×10−3 3600 Kondoh and Nakajima (1997) M
1.9×10−3 1700 Park et al. (1997) M
2.9×10−3 Ramachandran et al. (1996) M
3.0×10−3 2900 Khalfaoui and Newsham (1994b) M 710)
2.6×10−3 Hoff et al. (1993) M
3.1×10−3 2900 Ettre et al. (1993) M 11)
2.5×10−3 Li and Carr (1993) M
3.0×10−3 3100 Cooling et al. (1992) M 711)
2.4×10−3 4700 Bissonette et al. (1990) M
2.5×10−3 2700 Ashworth et al. (1988) M 279)
2.9×10−3 Hellmann (1987) M 88)
3.1×10−3 Yurteri et al. (1987) M 12)
3.2×10−3 Mackay and Shiu (1981) M
3.0×10−3 3500 Leighton and Calo (1981) M
2.9×10−3 4200 Ervin et al. (1980) M
2.5×10−3 Warner et al. (1980) M
2.6×10−3 Mackay et al. (1979) M
1.6×10−3 Sato and Nakajima (1979b) M 14)
2.8×10−3 4900 Hartkopf and Karger (1973) M
2.7×10−3 Mackay et al. (2006b) V
2.9×10−3 2400 Fogg and Sangster (2003) V
2.7×10−3 Shiu and Mackay (1997) V
2.8×10−3 Park et al. (1997) V
2.9×10−3 Lide and Frederikse (1995) V
2.7×10−3 Mackay et al. (1993) V
2.7×10−3 Mackay et al. (1992a) V
2.5×10−3 Hwang et al. (1992) V
2.7×10−3 Bobra et al. (1985) V
2.7×10−3 Yoshida et al. (1983) V
2.7×10−3 Cabani et al. (1981) V
2.7×10−3 Warner et al. (1980) V
2.2×10−3 Hine and Mookerjee (1975) V
2.7×10−3 Mackay et al. (1979) T
2.2×10−3 Yaws (2003) X 238)
2.5×10−3 2100 Goldstein (1982) X 299)
2.7×10−3 Schüürmann (2000) C 21)
2.7×10−3 Ryan et al. (1988) C
2.5×10−3 Shen (1982) C
2.4×10−2 Hayer et al. (2022) Q 20)
7.4×10−3 Keshavarz et al. (2022) Q
8.6×10−3 Duchowicz et al. (2020) Q
1.5×10−2 Gharagheizi et al. (2012) Q
4.9×10−3 Raventos-Duran et al. (2010) Q 244) 272)
3.1×10−3 Raventos-Duran et al. (2010) Q 245)
2.5×10−3 Raventos-Duran et al. (2010) Q 246)
1.5×10−3 Gharagheizi et al. (2010) Q 247)
4.0×10−3 Hilal et al. (2008) Q
8.6×10−3 Modarresi et al. (2007) Q 68)
4000 Kühne et al. (2005) Q
2.9×10−3 Yaffe et al. (2003) Q 249) 250)
2.8×10−3 Delgado and Alderete (2002) Q
3.6×10−3 Yao et al. (2002) Q 230)
4.0×10−3 English and Carroll (2001) Q 231) 232)
1.7×10−3 Katritzky et al. (1998) Q
1.5×10−3 Myrdal and Yalkowsky (1994) Q
2.2×10−3 Suzuki et al. (1992) Q 233)
4.2×10−3 Nirmalakhandan and Speece (1988) Q
1.8×10−3 Arbuckle (1983) Q
3.2×10−3 Duchowicz et al. (2020) ? 21) 186)
4000 Kühne et al. (2005) ?
2.2×10−3 Yaws (1999) ? 21)
1.6×10−3 Abraham and Weathersby (1994) ? 21)
2.6×10−3 Mackay et al. (1993) ?
2.2×10−3 Yaws and Yang (1992) ? 21)
2.8×10−3 Abraham et al. (1990) ?
3.8×10−3 Mackay and Yeun (1983) ?

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. & Weathersby, P. K.: Hydrogen bonding. 30. Solubility of gases and vapors in biological liquids and tissues, J. Pharm. Sci., 83, 1450–1456, doi:10.1002/JPS.2600831017 (1994).
  • 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).
  • Arbuckle, W. B.: Estimating activity coefficients for use in calculating environmental parameters, Environ. Sci. Technol., 17, 537–542, doi:10.1021/ES00115A008 (1983).
  • Ashworth, R. A., Howe, G. B., Mullins, M. E., & Rogers, T. N.: Air–water partitioning coefficients of organics in dilute aqueous solutions, J. Hazard. Mater., 18, 25–36, doi:10.1016/0304-3894(88)85057-X (1988).
  • Bissonette, E. M., Westrick, J. J., & Morand, J. M.: Determination of Henry’s coefficient for volatile organic compounds in dilute aqueous systems, in: Proceedings of the Annual Conference of the American Water Works Association, Cincinnati, OH, June 17–21, pp. 1913–1922 (1990).
  • 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).
  • 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).
  • Cooling, M. R., Khalfaoui, B., & Newsham, D. M. T.: Phase equilibria in very dilute mixtures of water and unsaturated chlorinated hydrocarbons and of water and benzene, Fluid Phase Equilib., 81, 217–229, doi:10.1016/0378-3812(92)85153-Y (1992).
  • 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).
  • de Wolf, W. & Lieder, P. H.: A novel method to determine uptake and elimination kinetics of volatile chemicals in fish, Chemosphere, 36, 1713–1724, doi:10.1016/S0045-6535(97)10062-5 (1998).
  • 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).
  • Dohnal, V. & Hovorka, Š.: Exponential saturator: a novel gas-liquid partitioning technique for measurement of large limiting activity coefficients, Ind. Eng. Chem. Res., 38, 2036–2043, doi:10.1021/IE980743H (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).
  • 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).
  • Ettre, L. S., Welter, C., & Kolb, B.: Determination of gas-liquid partition coefficients by automatic equilibrium headspace – gas chromatography utilizing the phase ratio variation method, Chromatographia, 35, 73–84, doi:10.1007/BF02278560 (1993).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • 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).
  • Hartkopf, A. & Karger, B. L.: Study of the interfacial properties of water by gas chromatography, Acc. Chem. Res., 6, 209–216, doi:10.1021/AR50066A006 (1973).
  • Hayer, N., Jirasek, F., & Hasse, H.: Prediction of Henry’s law constants by matrix completion, AIChE J., 68, e17 753, doi:10.1002/AIC.17753 (2022).
  • Hellmann, H.: Model tests on volatilization of organic trace substances in surfaces waters, Fresenius J. Anal. Chem., 328, 475–479, doi:10.1007/BF00475967 (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).
  • Hoff, J. T., Mackay, D., Gillham, R., & Shiu, W. Y.: Partitioning of organic chemicals at the air–water interface in environmental systems, Environ. Sci. Technol., 27, 2174–2180, doi:10.1021/ES00047A026 (1993).
  • 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).
  • 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).
  • 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).
  • Khalfaoui, B. & Newsham, D. M. T.: Determination of infinite dilution activity coefficients and second virial coefficients using gas-liquid chromatography I. The dilute mixtures of water and unsaturated chlorinated hydrocarbons and of water and benzene, J. Chromatogr. A, 673, 85–92, doi:10.1016/0021-9673(94)87060-8 (1994b).
  • 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).
  • Lau, K., Rogers, T. N., & Chesney, D. J.: Measuring the aqueous Henry’s law constant at elevated temperatures using an extended EPICS technique, J. Chem. Eng. Data, 55, 5144–5148, doi:10.1021/JE100701W (2010).
  • Lei, Y. D., Wania, F., Mathers, D., & Mabury, S. A.: Determination of vapor pressures, octanol-air, and water-air partition coefficients for polyfluorinated sulfonamide, sulfonamidoethanols, and telomer alcohols, J. Chem. Eng. Data, 49, 1013–1022, doi:10.1021/JE049949H (2004).
  • Leighton, D. T. & Calo, J. M.: Distribution coefficients of chlorinated hydrocarbons in dilute air–water systems for groundwater contamination applications, J. Chem. Eng. Data, 26, 382–385, doi:10.1021/JE00026A010 (1981).
  • Li, J. & Carr, P. W.: Measurement of water-hexadecane partition coefficients by headspace gas chromatography and calculation of limiting activity coefficients in water, Anal. Chem., 65, 1443–1450, doi:10.1021/AC00058A023 (1993).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • Li, J.-Q., Shen, C.-Y., Xu, G.-H., Wang, H.-M., Jiang, H.-H., Han, H.-Y., Chu, Y.-N., & Zheng, P.-C.: Dynamic measurements of Henry’s law constant of aromatic compounds using proton transfer reaction mass spectrometry, Acta Phys. Chim. Sin., 24, 705–708 (2008).
  • 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. & Yeun, A. T. K.: Mass transfer coefficient correlations for volatilization of organic solutes from water, Environ. Sci. Technol., 17, 211–217, doi:10.1021/ES00110A006 (1983).
  • 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.: 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.: 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).
  • 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).
  • Park, S.-J., Han, S.-D., & Ryu, S.-A.: Measurement of air/water partition coefficient (Henry’s law constant) by using EPICS method and their relationship with vapor pressure and water solubility, J. Korean Inst. Chem. Eng., 35, 915–920 (1997).
  • Ramachandran, B. R., Allen, J. M., & Halpern, A. M.: Air–water partitioning of environmentally important organic compounds, J. Chem. Educ., 73, 1058–1061, doi:10.1021/ED073P1058 (1996).
  • 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).
  • 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).
  • Ryu, S.-A. & Park, S.-J.: A rapid determination method of the air/water partition coefficient and its application, Fluid Phase Equilib., 161, 295–304, doi:10.1016/S0378-3812(99)00193-4 (1999).
  • 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).
  • Schüürmann, G.: Prediction of Henry’s law constant of benzene derivatives using quantum chemical continuum-solvation models, J. Comput. Chem., 21, 17–34, doi:10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5 (2000).
  • 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).
  • 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).
  • 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).
  • Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).
  • Warner, H. P., Cohen, J. M., & Ireland, J. C.: Determination of Henry’s law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA (1980).
  • Welke, B., Ettlinger, K., & Riederer, M.: Sorption of volatile organic chemicals in plant surfaces, Environ. Sci. Technol., 32, 1099–1104, doi:10.1021/ES970763V (1998).
  • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
  • Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
  • Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
  • Yaws, C. L. & Yang, H.-C.: Henry’s law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181–206, Gulf Publishing Company, Houston, TX, ISBN 0884150313 (1992).
  • Yoshida, K., Shigeoka, T., & Yamauchi, F.: Non-steady state equilibrium model for the preliminary prediction of the fate of chemicals in the environment, Ecotoxicol. Environ. Saf., 7, 179–190, doi:10.1016/0147-6513(83)90064-7 (1983).
  • Yurteri, C., Ryan, D. F., Callow, J. J., & Gurol, M. D.: The effect of chemical composition of water on Henry’s law constant, J. Water Pollut. Control Fed., 59, 950–956 (1987).

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.
11) Measured at high temperature and extrapolated to T⊖ = 298.15 K.
12) Value at T = 293 K.
14) Value at T = 310 K.
20) Calculated using machine learning matrix completion methods (MCMs).
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
33) Fitting the temperature dependence dlnH/d(1/T) produced a low correlation coefficient (r2 < 0.9). The data should be treated with caution.
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.
88) Value at T = 295 K.
186) Experimental value, extracted from HENRYWIN.
230) Yao et al. (2002) compared two QSPR methods and found that radial basis function networks (RBFNs) are better than multiple linear regression. In their paper, they provide neither a definition nor the unit of their Henry's law constants. Comparing the values with those that they cite from Yaws (1999), it is assumed that they use the variant Hvpx and the unit atm.
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.
238) Value given here as quoted by Gharagheizi et al. (2010).
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.
272) Value from the validation dataset.
279) Data are taken from the report by Howe et al. (1987).
299) Value given here as quoted by Staudinger and Roberts (1996).
329) Extrapolated from data above 298 K.
708) The regression parameters for chlorobenzene in Table 1 of Schwardt et al. (2021) are wrong. Corrected values from Schwardt et al. (2022) are used here.
709) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( −266.69788 +14811.78372/T +37.00246 ln(T)) mol m−3 Pa−1, with T in K.
710) The data from Khalfaoui and Newsham (1994b) were fitted to the three-parameter equation: Hscp= exp( −757.46460 +35956.18738/T +110.75693 ln(T)) mol m−3 Pa−1, with T in K.
711) The data from Cooling et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −820.00716 +38880.20610/T +120.01460 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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