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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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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 Please do not cite the old paper anymore.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)Mononuclear aromatics → benzene

FORMULA:C6H6
CAS RN:71-43-2
STRUCTURE
(FROM NIST):
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8×10−3 3800 Schwardt et al. (2021) L 1)
1.8×10−3 3700 Brockbank (2013) L 1)
1.7×10−3 4200 Staudinger and Roberts (2001) L
1.8×10−3 3800 Plyasunov and Shock (2000) L
1.6×10−3 4100 Staudinger and Roberts (1996) L
1.8×10−3 Mackay and Shiu (1981) L
1.7×10−3 Kim and Kim (2014) M
1.8×10−3 3800 Hiatt (2013) M
2.7×10−3 1400 Zhang et al. (2013) M 326)
3.5×10−3 Zhang et al. (2013) M 327)
1.4×10−3 2400 Lau et al. (2010) M 11)
1.7×10−3 4200 Sieg et al. (2009) M 328)
1.8×10−3 Li et al. (2008) M
2.5×10−3 Lodge and Danso (2007) M
1.4×10−3 2200 Lei et al. (2004) M 329)
Cheng et al. (2003) M 330)
1.8×10−3 Karl et al. (2003) M 88)
1.8×10−3 4200 Bakierowska and Trzeszczyński (2003) M
1.7×10−3 3800 Görgényi et al. (2002) M 331)
1.9×10−3 3200 Bierwagen and Keller (2001) M
2.1×10−3 Kochetkov et al. (2001) M 298) 332)
1.7×10−3 Kochetkov et al. (2001) M 298) 333)
1.8×10−3 Miller and Stuart (2000) M 73)
3.7×10−3 Altschuh et al. (1999) M
1.7×10−3 Ryu and Park (1999) M
1.8×10−3 Dohnal and Hovorka (1999) M
1.8×10−3 Allen et al. (1998) M
2.2×10−3 Peng and Wan (1998) M
1.4×10−3 3300 Peng and Wan (1998) M 71)
2.2×10−3 de Wolf and Lieder (1998) M 88)
1.6×10−3 Welke et al. (1998) M
1.9×10−3 3200 Peng and Wan (1997) M
1.8×10−3 2700 Kondoh and Nakajima (1997) M
1.4×10−3 3300 Park et al. (1997) M
1.8×10−3 4200 Alaee et al. (1996) M
1.6×10−3 4300 Turner et al. (1996) M
2.1×10−3 3900 Dewulf et al. (1995) M
2.0×10−3 Nielsen et al. (1994) M
1.7×10−3 4100 Khalfaoui and Newsham (1994b) M 334)
1.8×10−3 3400 Robbins et al. (1993) M 335)
1.7×10−3 Hoff et al. (1993) M
1.8×10−3 2300 Ettre et al. (1993) M 11)
1.5×10−3 Hansen et al. (1993) M 336)
1.7×10−3 4000 Perlinger et al. (1993) M
1.7×10−3 Li and Carr (1993) M
1.8×10−3 Li et al. (1993) M
1.5×10−3 Zhang and Pawliszyn (1993) M
1.7×10−3 4300 Cooling et al. (1992) M 337)
1.8×10−3 Anderson (1992) M 73)
1.9×10−3 Yu (1992) M 12)
1.6×10−3 4300 Bissonette et al. (1990) M
2.0×10−3 Guitart et al. (1989) M 14)
1.8×10−3 3200 Ashworth et al. (1988) M 279)
1.7×10−3 Keeley et al. (1988) M
2.0×10−3 Hellmann (1987) M 88)
1.3×10−3 Yurteri et al. (1987) M 12)
1.8×10−3 3600 Tsonopoulos and Wilson (1983) M 1)
1.7×10−3 3900 Sanemasa et al. (1982) M
1.8×10−3 4000 Leighton and Calo (1981) M
1.7×10−3 3500 Sanemasa et al. (1981) M
1.2×10−3 5300 Ervin et al. (1980) M
1.8×10−3 Warner et al. (1980) M
1.8×10−3 Mackay et al. (1979) M
1.1×10−3 Sato and Nakajima (1979a) M 14)
1.6×10−3 3800 Tsibul’skii et al. (1979) M
1.8×10−3 4200 Green and Frank (1979) M
1.8×10−3 Vitenberg et al. (1975) M
1.2×10−3 Vitenberg et al. (1974) M 12)
1.7×10−3 4400 Brown and Wasik (1974) M
2.1×10−3 4500 Hartkopf and Karger (1973) M
1.6×10−3 4500 Wasik and Tsang (1970) M
1.5×10−3 Saylor et al. (1938) M 38)
3.5×10−4 Abraham and Acree (2007) V
1.8×10−3 Mackay et al. (2006a) V
1.8×10−3 Kochetkov et al. (2001) V
1.8×10−3 Shiu and Ma (2000) V
1.8×10−3 Shiu and Mackay (1997) V
1.8×10−3 Park et al. (1997) V
1.8×10−3 Mackay et al. (1992a) V
1.8×10−3 Hwang et al. (1992) V
1.8×10−3 Eastcott et al. (1988) V
1.8×10−3 3800 Abraham (1984) V
1.8×10−3 3600 Ben-Naim and Wilf (1980) V 1)
1.8×10−3 Warner et al. (1980) V
1.8×10−3 Hine and Mookerjee (1975) V
1.8×10−3 4100 Mackay and Leinonen (1975) V
1.7×10−3 3800 Wauchope and Haque (1972) V
1.7×10−3 3800 Wauchope and Haque (1972) V
2.0×10−3 McAuliffe (1966) V 24)
1.8×10−3 3800 Andon et al. (1954) V 338)
1.8×10−3 Bohon and Claussen (1951) V
1.8×10−3 3800 Plyasunov et al. (2001) T
1.8×10−3 Mackay et al. (1979) T
3800 Gill et al. (1976) T
2.7×10−3 Pierotti (1965) T
1.8×10−3 Yaws (2003) X 259)
1.8×10−3 Yaws (2003) X 238)
1.8×10−3 2200 Goldstein (1982) X 299)
1.8×10−3 Sieg et al. (2008) C
1.8×10−3 Schüürmann (2000) C 21)
1.8×10−3 Smith et al. (1993) C 12)
1.8×10−3 Ryan et al. (1988) C
1.8×10−3 Shen (1982) C
1.8×10−3 Dupeux et al. (2022) Q 260)
1.4×10−3 Hayer et al. (2022) Q 20)
7.2×10−4 Keshavarz et al. (2022) Q
6.0×10−3 Duchowicz et al. (2020) Q 300)
6.5×10−3 Wang et al. (2017) Q 81) 239)
1.3×10−3 Wang et al. (2017) Q 81) 240)
3.2×10−3 Wang et al. (2017) Q 81) 241)
1.8×10−3 Li et al. (2014) Q 242)
4.4×10−3 Gharagheizi et al. (2012) Q
2.0×10−3 Raventos-Duran et al. (2010) Q 243) 244)
1.6×10−3 Raventos-Duran et al. (2010) Q 245)
2.0×10−3 Raventos-Duran et al. (2010) Q 246)
1.2×10−3 Gharagheizi et al. (2010) Q 247)
1.7×10−3 Hilal et al. (2008) Q
2.2×10−3 Modarresi et al. (2007) Q 68)
4000 Kühne et al. (2005) Q
1.8×10−3 Yaffe et al. (2003) Q 249) 250)
7.4×10−4 Yao et al. (2002) Q 230)
2.2×10−3 English and Carroll (2001) Q 231) 232)
7.7×10−5 Katritzky et al. (1998) Q
2.1×10−3 Suzuki et al. (1992) Q 233)
2.2×10−3 Nirmalakhandan and Speece (1988) Q
1.8×10−3 Arbuckle (1983) Q
1.8×10−3 Duchowicz et al. (2020) ? 21) 186)
3700 Kühne et al. (2005) ?
1.8×10−3 Yaws (1999) ? 21)
1.1×10−3 Abraham and Weathersby (1994) ? 21)
1.8×10−3 Yaws and Yang (1992) ? 21)
1.8×10−3 Abraham et al. (1990) ?
2.2×10−3 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.: Thermodynamics of solution of homologous series of solutes in water, J. Chem. Soc. Faraday Trans. 1, 80, 153–181, doi:10.1039/F19848000153 (1984).
  • Abraham, M. H. & Acree, Jr., W. E.: Prediction of gas to water partition coefficients from 273 to 373 K using predicted enthalpies and heat capacities of hydration, Fluid Phase Equilib., 262, 97–110, doi:10.1016/J.FLUID.2007.08.011 (2007).
  • 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).
  • Alaee, M., Whittal, R. M., & Strachan, W. M. J.: The effect of water temperature and composition on Henry’s law constant for various PAH’s, Chemosphere, 32, 1153–1164, doi:10.1016/0045-6535(96)00031-8 (1996).
  • Allen, J. M., Balcavage, W. X., Ramachandran, B. R., & Shrout, A. L.: Determination of Henry’s Law constants by equilibrium partitioning in a closed system using a new in situ optical absorbance method, Environ. Toxicol. Chem., 17, 1216–1221, doi:10.1002/ETC.5620170704 (1998).
  • 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).
  • Anderson, M. A.: Influence of surfactants on vapor-liquid partitioning, Environ. Sci. Technol., 26, 2186–2191, doi:10.1021/ES00035A017 (1992).
  • Andon, R. J. L., Cox, J. D., & Herington, E. F. G.: Phase relationships in the pyridine series. Part V. The thermodynamic properties of dilute solutions of pyridine bases in water at 25 and 40, J. Chem. Soc., pp. 3188–3196, doi:10.1039/JR9540003188 (1954).
  • 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).
  • Bakierowska, A.-M. & Trzeszczyński, J.: Graphical method for the determination of water/gas partition coefficients of volatile organic compounds by a headspace gas chromatography technique, Fluid Phase Equilib., 213, 139–146, doi:10.1016/S0378-3812(03)00286-3 (2003).
  • Ben-Naim, A. & Wilf, J.: Solubilities and hydrophobic interactions in aqueous solutions of monoalkylbenzene molecules, J. Phys. Chem., 84, 583–586, doi:10.1021/J100443A004 (1980).
  • Bierwagen, B. G. & Keller, A. A.: Measurement of Henry’s law constant for methyl tert-butyl ether using solid-phase microextraction, Environ. Toxicol. Chem., 20, 1625–1629, doi:10.1002/ETC.5620200802 (2001).
  • 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).
  • Bohon, R. J. & Claussen, W. F.: The solubility of aromatic hydrocarbons in water, J. Am. Chem. Soc., 73, 1571–1578, doi:10.1021/JA01148A047 (1951).
  • 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).
  • Brown, R. L. & Wasik, S. P.: A method of measuring the solubilities of hydrocarbons in aqueous solutions, J. Res. Natl. Bureau Standards A: Phys. Chem., 78A, 453–460, doi:10.6028/JRES.078A.028 (1974).
  • Cheng, W.-H., Chu, F.-S., & Liou, J.-J.: Air–water interface equilibrium partitioning coefficients of aromatic hydrocarbons, Atmos. Environ., 37, 4807–4815, doi:10.1016/J.ATMOSENV.2003.08.012 (2003).
  • 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).
  • 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., Drijvers, D., & van Langenhove, H.: Measurement of Henry’s law constant as function of temperature and salinity for the low temperature range, Atmos. Environ., 29, 323–331, doi:10.1016/1352-2310(94)00256-K (1995).
  • 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).
  • Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
  • 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).
  • 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).
  • 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).
  • Gill, S. J., Nichols, N. F., & Wadsö, I.: Calorimetric determination of enthalpies of solution of slightly soluble liquids II. Enthalpy of solution of some hydrocarbons in water and their use in establishing the temperature dependence of their solubilities, J. Chem. Thermodyn., 8, 445–452, doi:10.1016/0021-9614(76)90065-3 (1976).
  • 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).
  • Görgényi, M., Dewulf, J., & Van Langenhove, H.: Temperature dependence of Henry’s law constant in an extended temperature range, Chemosphere, 48, 757–762, doi:10.1016/S0045-6535(02)00131-5 (2002).
  • Green, W. J. & Frank, H. S.: The state of dissolved benzene in aqueous solution, J. Solution Chem., 8, 187–196, doi:10.1007/BF00648878 (1979).
  • Guitart, R., Puigdemont, F., & Arboix, M.: Rapid headspace gas chromatographic method for the determination of liquid/gas partition coefficients, J. Chromatogr., 491, 271–280, doi:10.1016/S0378-4347(00)82845-5 (1989).
  • Hansen, K. C., Zhou, Z., Yaws, C. L., & Aminabhavi, T. M.: Determination of Henry’s law constants of organics in dilute aqueous solutions, J. Chem. Eng. Data, 38, 546–550, doi:10.1021/JE00012A017 (1993).
  • 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).
  • 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).
  • Karl, T., Yeretzian, C., Jordan, A., & Lindinger, W.: Dynamic measurements of partition coefficients using proton-transfer-reaction mass spectrometry (PTR-MS), Int. J. Mass Spectrom., 223-224, 383–395, doi:10.1016/S1387-3806(02)00927-2 (2003).
  • 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).
  • Keeley, D. F., Hoffpauir, M. A., & Meriwether, J. R.: Solubility of aromatic hydrocarbons in water and sodium chloride solutions of different ionic strengths: benzene and toluene, Environ. Sci. Technol., 33, 87–89, doi:10.1021/JE00052A006 (1988).
  • 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).
  • Kim, Y.-H. & Kim, K.-H.: Recent advances in thermal desorption-gas chromatography-mass spectrometery method to eliminate the matrix effect between air and water samples: Application to the accurate determination of Henry’s law constant, J. Chromatogr. A, 1342, 78–85, doi:10.1016/J.CHROMA.2014.03.040 (2014).
  • Kochetkov, A., Smith, J. S., Ravikrishna, R., Valsaraj, K. T., & Thibodeaux, L. J.: Air–water partition constants for volatile methyl siloxanes, Environ. Toxicol. Chem., 20, 2184–2188, doi:10.1002/ETC.5620201008 (2001).
  • 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).
  • Li, J., Dallas, A. J., Eikens, D. I., Carr, P. W., Bergmann, D. L., Hait, M. J., & Eckert, C. A.: Measurement of large infinite dilution activity coefficients of nonelectrolytes in water by inert gas stripping and gas chromatography, Anal. Chem., 65, 3212–3218, doi:10.1021/AC00070A008 (1993).
  • 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).
  • 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).
  • Lodge, K. B. & Danso, D.: The measurement of fugacity and the Henry’s law constant for volatile organic compounds containing chromophores, Fluid Phase Equilib., 253, 74–79, doi:10.1016/J.FLUID.2007.01.010 (2007).
  • 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. & 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., & 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).
  • McAuliffe, C.: Solubility in water of paraffin, cycloparaffin, olefin, acetylene, cycloolefin, and aromatic hydrocarbons, J. Phys. Chem., 70, 1267–1275, doi:10.1021/J100876A049 (1966).
  • Miller, M. E. & Stuart, J. D.: Measurement of aqueous Henry’s law constants for oxygenates and aromatics found in gasolines by the static headspace method, Anal. Chem., 72, 622–625, doi:10.1021/AC990757C (2000).
  • 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).
  • Nielsen, F., Olsen, E., & Fredenslund, A.: Henry’s law constants and infinite dilution activity coefficients for volatile organic compounds in water by a validated batch air stripping method, Environ. Sci. Technol., 28, 2133–2138, doi:10.1021/ES00061A022 (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).
  • Peng, J. & Wan, A.: Measurement of Henry’s constants of high-volatility organic compounds using a headspace autosampler, Environ. Sci. Technol., 31, 2998–3003, doi:10.1021/ES970240N (1997).
  • Peng, J. & Wan, A.: Effect of ionic strength on Henry’s constants of volatile organic compounds, Chemosphere, 36, 2731–2740, doi:10.1016/S0045-6535(97)10232-6 (1998).
  • Perlinger, J. A., Eisenreich, S. J., & Capel, P. D.: Application of headspace analysis to the study of sorption of hydrophobic organic chemicals to αAl2O3, Environ. Sci. Technol., 27, 928–937, doi:10.1021/ES00042A016 (1993).
  • Pierotti, R. A.: Aqueous solutions of nonpolar gases, J. Phys. Chem., 69, 281–288, doi:10.1021/J100885A043 (1965).
  • Plyasunov, A. V. & Shock, E. L.: Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa, Geochim. Cosmochim. Acta, 64, 439–468, doi:10.1016/S0016-7037(99)00330-0 (2000).
  • Plyasunov, A. V., O’Connell, J. P., Wood, R. H., & Shock, E. L.: Semiempirical equation of state for the infinite dilution thermodynamic functions of hydration of nonelectrolytes over wide ranges of temperature and pressure, Fluid Phase Equilib., 183–184, 133–142, doi:10.1016/S0378-3812(01)00427-7 (2001).
  • 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).
  • Robbins, G. A., Wang, S., & Stuart, J. D.: Using the headspace method to determine Henry’s law constants, Anal. Chem., 65, 3113–3118, doi:10.1021/AC00069A026 (1993).
  • 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).
  • Sanemasa, I., Akari, M., Deguchi, T., & Nagai, H.: Solubilities of benzene and the alkylbenzenes in water – method for obtaining aqueous solutions saturated with vapours in equilibrium with organic liquids, Chem. Lett., 10, 225–228, doi:10.1246/CL.1981.225 (1981).
  • Sanemasa, I., Araki, M., Deguchi, T., & Nagai, H.: Solubility measurements of benzene and the alkylbenzenes in water by making use of solute vapor, Bull. Chem. Soc. Jpn., 55, 1054–1062, doi:10.1246/BCSJ.55.1054 (1982).
  • Sato, A. & Nakajima, T.: Partition coefficients of some aromatic hydrocarbons and ketones in water, blood and oil, Br. J. Ind. Med., 36, 231–234, doi:10.1136/OEM.36.3.231 (1979a).
  • Saylor, J. H., Stuckey, J. M., & Gross, P. M.: Solubility studies. V. the validity of Henry’s law for the calculation of vapor solubilities, J. Am. Chem. Soc., 60, 373–376, doi:10.1021/JA01269A041 (1938).
  • 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 95C – 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. & 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).
  • Sieg, K., Fries, E., & Püttmann, W.: Analysis of benzene, toluene, ethylbenzene, xylenes and n-aldehydes in melted snow water via solid-phase dynamic extraction combined with gas chromatography/mass spectrometry, J. Chromatogr. A, 1178, 178–186, doi:10.1016/J.CHROMA.2007.11.025 (2008).
  • Sieg, K., Starokozheva, E., Schmidt, M. U., & Püttmann, W.: Inverse temperature dependence of Henry’s law coefficients for volatile organic compounds in supercooled water, Chemosphere, 77, 8–14, doi:10.1016/J.CHEMOSPHERE.2009.06.028 (2009).
  • 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).
  • 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).
  • Tsibul’skii, V. V., Tsibul’skaya, I. A., & Yaglitskaya, N. N.: Sampling and storage of samples for the gas-chromatographic Determination of aromatic-hydrocarbons as microimpurities in gases, J. Anal. Chem. USSR, 34, 1052–1055 (1979).
  • Tsonopoulos, C. & Wilson, G. M.: High-temperature mutual solubilities of hydrocarbons and water. Part I: Benzene, cyclohexane and n-hexane, AIChE J., 29, 990–999, doi:10.1002/AIC.690290618 (1983).
  • Turner, L. H., Chiew, Y. C., Ahlert, R. C., & Kosson, D. S.: Measuring vapor-liquid equilibrium for aqueous-organic systems: Review and a new technique, AIChE J., 42, 1772–1788, doi:10.1002/AIC.690420629 (1996).
  • Vitenberg, A. G., Ioffe, B. V., & Borisov, V. N.: Application of phase equilibria to gas chromatographic trace analysis, Chromatographia, 7, 610–619, doi:10.1007/BF02269053 (1974).
  • Vitenberg, A. G., Ioffe, B. V., Dimitrova, Z. S., & Butaeva, I. L.: Determination of gas-liquid partition coefficients by means of gas chromatographic analysis, J. Chromatogr., 112, 319–327, doi:10.1016/S0021-9673(00)99964-3 (1975).
  • Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
  • 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).
  • Wasik, S. P. & Tsang, W.: Gas chromatographic determination of partition coefficients of some unsaturated hydrocarbons and their deuterated isomers in aqueous silver nitrate solutions, J. Phys. Chem., 74, 2970–2976, doi:10.1021/J100709A023 (1970).
  • 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).
  • 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).
  • Yu, H.-Z.: The use of Henry’s law constants in the determination of factors that influence VOC concentration in aqueous and gaseous phases in wastewater treatment plant, Master’s thesis, New Jersey Institute of Technology, USA (1992).
  • 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).
  • Zhang, Z. & Pawliszyn, J.: Headspace solid-phase microextraction, Anal. Chem., 65, 1843–1852, doi:10.1021/AC00062A008 (1993).
  • Zhang, W., Huang, L., Yang, C., & Ying, W.: Experimental method for estimating Henry’s law constant of volatile organic compound, Asian J. Chem., 25, 2647–2650, doi:10.14233/AJCHEM.2013.13584 (2013).

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.
24) Value at "room temperature".
38) Value at T = 303 K.
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.
73) Value at T = 296 K.
81) Value at T = 288 K.
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).
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
242) Temperature is not specified.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
279) Data are taken from the report by Howe et al. (1987).
298) Value at T = 301 K.
299) Value given here as quoted by Staudinger and Roberts (1996).
300) Value from the test set for true external validation.
326) Using the theoretical initial concentration (H0); see Zhang et al. (2013) for details.
327) Average of all duplicates (H1); see Zhang et al. (2013) for details.
328) Sieg et al. (2009) also provide data for supercooled water. Here, only data above 0 °C were used to calculate the temperature dependence.
329) Extrapolated from data above 298 K.
330) It was found that Hs changes with the concentration of the solution.
331) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −346.88030 +18421.52810/T +48.91393 ln(T)) mol m−3 Pa−1, with T in K.
332) Value obtained by applying a modified batch air-stripping method, otherwise called the vapor entry loop (VEL) method; see Kochetkov et al. (2001) for details.
333) Value obtained by applying the static head space (HS) method; see Kochetkov et al. (2001) for details.
334) The data from Khalfaoui and Newsham (1994b) were fitted to the three-parameter equation: Hscp= exp( −129.36095 +8999.48627/T +16.29087 ln(T)) mol m−3 Pa−1, with T in K.
335) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( 189.41389 −5855.10843/T −30.90289 ln(T)) mol m−3 Pa−1, with T in K.
336) Value at T = 302 K.
337) The data from Cooling et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −231.38331 +13640.47358/T +31.46504 ln(T)) mol m−3 Pa−1, with T in K.
338) Calculated using Gh and Hh from Table 2 in Andon et al. (1954). Note that the thermodynamic functions in that table are not based on their α in Table 1. Instead, the expression exp(−Gh/(RT)) yields the Henry's law constant Hsxp in the unit 1/atm.

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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