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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 Please do not cite the old paper anymore.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 ConstantsOrganic species with sulfur (S)Sulfur (C, H, O, N, Cl, S) → dimethyl sulfide

FORMULA:CH3SCH3
TRIVIAL NAME: DMS
CAS RN:75-18-3
STRUCTURE
(FROM NIST):
InChIKey:QMMFVYPAHWMCMS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.3×10−3 3500 Burkholder et al. (2019) L
5.3×10−3 3500 Burkholder et al. (2015) L
5.4×10−3 3500 Brockbank (2013) L 1)
5.6×10−3 3500 Warneck and Williams (2012) L
5.3×10−3 3500 Sander et al. (2011) L
5.3×10−3 3500 Sander et al. (2006) L
5.3×10−3 3800 Plyasunova et al. (2004) L
5.2×10−3 3600 Fogg and Sangster (2003) L
5.3×10−3 3500 Staudinger and Roberts (2001) L
4.7×10−3 4700 Bruneel et al. (2016) M
4.6×10−3 Schuhfried et al. (2011) M
4.8×10−3 2800 Falabella (2007) M 11) 340)
5.2×10−3 3600 Coquelet and Richon (2005) M
5.5×10−3 3800 Iliuta and Larachi (2005a) M
4.9×10−3 Straver and de Loos (2005) M
6.4×10−3 4100 Barcellos da Rosa et al. (2003) M
4.9×10−3 Pollien et al. (2003) M
6.4×10−3 van Ruth et al. (2002) M 14)
7.2×10−3 van Ruth and Villeneuve (2002) M 14) 363)
4.7×10−3 3700 Gershenzon et al. (2001) M
4.9×10−3 van Ruth et al. (2001) M 14)
1.6×10−2 Marin et al. (1999) M
4.2×10−3 4300 Wong and Wang (1997) M
4.7×10−3 3100 De Bruyn et al. (1995b) M
5.7×10−3 2700 Tsuji et al. (1990) M 63)
5.5×10−3 3500 Dacey et al. (1984) M
5.6×10−3 4000 Przyjazny et al. (1983) M
6.1×10−3 Vitenberg et al. (1975) M 12)
1.6×10−3 Lovelock et al. (1972) M
Mackay et al. (2006d) V 560)
4.2×10−3 Marin et al. (1999) V
1.3×10−1 Mackay et al. (1995) V
5.4×10−3 Hine and Mookerjee (1975) V
5.5×10−3 Hine and Weimar (1965) V
7.0×10−3 Vitenberg et al. (1975) R 12)
6.0×10−3 3700 Bagno et al. (1991) T 475)
5.5×10−3 Yaws (2003) X 238)
6.1×10−3 Gaffney and Senum (1984) X 391)
4.4×10−3 Cline and Bates (1983) C 71)
2.3×10−3 Keshavarz et al. (2022) Q
1.7×10−1 Duchowicz et al. (2020) Q 185)
1.7×10−3 Wang et al. (2017) Q 81) 239)
1.7×10−2 Wang et al. (2017) Q 81) 240)
4.9×10−3 Wang et al. (2017) Q 81) 241)
1.9×10−3 Gharagheizi et al. (2012) Q
8.7×10−3 Gharagheizi et al. (2010) Q 247)
1.2×10−2 Hilal et al. (2008) Q
3.3×10−3 Modarresi et al. (2007) Q 68)
7.2×10−3 Hertel et al. (2007) Q 469)
3100 Kühne et al. (2005) Q
6.2×10−3 Yaffe et al. (2003) Q 249) 250)
4.8×10−3 English and Carroll (2001) Q 231) 232)
5.0×10−3 Marin et al. (1999) Q
3.1×10−3 Katritzky et al. (1998) Q
6.5×10−3 Nirmalakhandan et al. (1997) Q
7.9×10−4 Russell et al. (1992) Q 280)
6.4×10−3 Suzuki et al. (1992) Q 233)
6.1×10−3 Duchowicz et al. (2020) ? 21) 186)
3500 Kühne et al. (2005) ?
5.5×10−3 Yaws et al. (2003) ? 21)
4.9×10−3 Yaws (1999) ? 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

  • 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).
  • Bagno, A., Lucchini, V., & Scorrano, G.: Thermodynamics of protonation of ketones and esters and energies of hydration of their conjugate acids, J. Phys. Chem., 95, 345–352, doi:10.1021/J100154A063 (1991).
  • Barcellos da Rosa, M., Behnke, W., & Zetzsch, C.: Study of the heterogeneous reaction of O3 with CH3SCH3 using the wetted-wall flowtube technique, Atmos. Chem. Phys., 3, 1665–1673, doi:10.5194/ACP-3-1665-2003 (2003).
  • 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).
  • Bruneel, J., Walgraeve, C., Van Huffel, K., & Van Langenhove, H.: Determination of the gas-to-liquid partitioning coefficients using a new dynamic absorption method (DynAb method), Chem. Eng. J., 283, 544–552, doi:10.1016/J.CEJ.2015.07.053 (2016).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
  • Cline, J. D. & Bates, T. S.: Dimethyl sulfide in the equatorial Pacific Ocean: A natural source of sulfur to the atmosphere, Geophys. Res. Lett., 10, 949–952, doi:10.1029/GL010I010P00949 (1983).
  • Coquelet, C. & Richon, D.: Measurement of Henry’s law constants and infinite dilution activity coefficients of propyl mercaptan, butyl mercaptan, and dimethyl sulfide in methyldiethanolamine (1) + water (2) with w1 = 0.50 using a gas stripping technique, J. Chem. Eng. Data, 50, 2053–2057, doi:10.1021/JE050268B (2005).
  • Dacey, J. W. H., Wakeham, S. G., & Howes, B. L.: Henry’s law constants for dimethylsulfide in freshwater and seawater, Geophys. Res. Lett., 11, 991–994, doi:10.1029/GL011I010P00991 (1984).
  • De Bruyn, W. J., Swartz, E., Hu, J. H., Shorter, J. A., Davidovits, P., Worsnop, D. R., Zahniser, M. S., & Kolb, C. E.: Henry’s law solubilities and Śetchenow coefficients for biogenic reduced sulfur species obtained from gas-liquid uptake measurements, J. Geophys. Res., 100, 7245–7251, doi:10.1029/95JD00217 (1995b).
  • 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).
  • Falabella, J. B.: Air–water partitioning of volatile organic compounds and greenhouse gases in the presence of salts, Ph.D. thesis, Georgia Institute of Technology, USA, URL http://hdl.handle.net/1853/16221 (2007).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • Gaffney, J. S. & Senum, G. I.: Peroxides, peracids, aldehydes, and PANs and their links to natural and anthropogenic organic sources, in: Gas-Liquid Chemistry of Natural Waters, edited by Newman, L., pp. 5–1–5–7, NTIS TIC-4500, UC-11, BNL 51757 Brookhaven National Laboratory (1984).
  • Gershenzon, M., Davidovits, P., Jayne, J. T., Kolb, C. E., & Worsnop, D. R.: Simultaneous uptake of DMS and ozone on water, J. Phys. Chem. A, 105, 7031–7036, doi:10.1021/JP010696Y (2001).
  • 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).
  • Hertel, M. O., Scheuren, H., Sommer, K., & Glas, K.: Limiting separation factors and limiting activity coefficients for hexanal, 2-methylbutanal, 3-methylbutanal, and dimethylsulfide in water at (98.1 to 99.0)C, J. Chem. Eng. Data, 52, 148–150, doi:10.1021/JE060324O (2007).
  • 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).
  • Hine, J. & Weimar, Jr., R. D.: Carbon basicity, J. Am. Chem. Soc., 87, 3387–3396, doi:10.1021/JA01093A018 (1965).
  • Iliuta, M. C. & Larachi, F.: Gas-liquid partition coefficients and Henry’s law constants of DMS in aqueous solutions of Fe(II) chelate complexes using the static headspace method, J. Chem. Eng. Data, 50, 1700–1705, doi:10.1021/JE0501686 (2005a).
  • 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).
  • 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).
  • Lovelock, J. E., Maggs, R. J., & Rasmussen, R. A.: Atmospheric dimethyl sulphide and the natural sulphur cycle, Nature, 237, 452–453, doi:10.1038/237452A0 (1972).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
  • Marin, M., Baek, I., & Taylor, A. J.: Volatile release from aqueous solutions under dynamic headspace dilution conditions, J. Agric. Food Chem., 47, 4750–4755, doi:10.1021/JF990470G (1999).
  • 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., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • Plyasunova, N. V., Plyasunov, A. V., & Shock, E. L.: Group contribution values for the thermodynamic functions of hydration at 298.15 K, 0.1 MPa. 2. aliphatic thiols, alkyl sulfides, and polysulfides, J. Chem. Eng. Data, 50, 246–253, doi:10.1021/JE0497045 (2004).
  • Pollien, P., Jordan, A., Lindinger, W., & Yeretzian, C.: Liquid-air partitioning of volatile compounds in coffee: dynamic measurements using proton-transfer-reaction mass spectrometry, Int. J. Mass Spectrom., 228, 69–80, doi:10.1016/S1387-3806(03)00197-0 (2003).
  • Przyjazny, A., Janicki, W., Chrzanowski, W., & Staszewski, R.: Headspace gas chromatographic determination of distribution coefficients of selected organosulphur compounds and their dependence on some parameters, J. Chromatogr., 280, 249–260, doi:10.1016/S0021-9673(00)91567-X (1983).
  • Russell, C. J., Dixon, S. L., & Jurs, P. C.: Computer-assisted study of the relationship between molecular structure and Henry’s law constant, Anal. Chem., 64, 1350–1355, doi:10.1021/AC00037A009 (1992).
  • Sander, S. P., Friedl, R. R., Golden, D. M., Kurylo, M. J., Moortgat, G. K., Keller-Rudek, H., Wine, P. H., Ravishankara, A. R., Kolb, C. E., Molina, M. J., Finlayson-Pitts, B. J., Huie, R. E., & Orkin, V. L.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation Number 15, JPL Publication 06-2, Jet Propulsion Laboratory, Pasadena, CA, URL https://jpldataeval.jpl.nasa.gov (2006).
  • Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 17, JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2011).
  • Schuhfried, E., Biasioli, F., Aprea, E., Cappellin, L., Soukoulis, C., Ferrigno, A., Märk, T. D., & Gasperi, F.: PTR-MS measurements and analysis of models for the calculation of Henry’s law constants of monosulfides and disulfides, Chemosphere, 83, 311–317, doi:10.1016/J.CHEMOSPHERE.2010.12.051 (2011).
  • 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).
  • Straver, E. J. M. & de Loos, T. W.: Determination of Henry’s law constants and activity coefficients at infinite dilution of flavor compounds in water at 298 K with a gas-chromatographic method, J. Chem. Eng. Data, 50, 1171–1176, doi:10.1021/JE0495942 (2005).
  • 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).
  • Tsuji, M., Nakano, T., & T.Okuno: Desorption of odor substances from water bodies to the atmosphere, Atmos. Environ., 24, 2019–2021, doi:10.1016/0960-1686(90)90236-G (1990).
  • van Ruth, S. M. & Villeneuve, E.: Influence of β-lactoglobulin, pH and presence of other aroma compounds on the air/liquid partition coefficients of 20 aroma compounds varying in functional group and chain length, Food Chem., 79, 157–164, doi:10.1016/S0308-8146(02)00124-3 (2002).
  • van Ruth, S. M., Grossmann, I., Geary, M., & Delahunty, C. M.: Interactions between artificial saliva and 20 aroma compounds in water and oil model systems, J. Agric. Food Chem., 49, 2409–2413, doi:10.1021/JF001510F (2001).
  • van Ruth, S. M., de Vries, G., Geary, M., & Giannouli, P.: Influence of composition and structure of oil-in-water emulsions on retention of aroma compounds, J. Sci. Food Agric., 82, 1028–1035, doi:10.1002/JSFA.1137 (2002).
  • 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).
  • Warneck, P. & Williams, J.: The Atmospheric Chemist’s Companion: Numerical Data for Use in the Atmospheric Sciences, Springer Verlag, doi:10.1007/978-94-007-2275-0 (2012).
  • Wong, P. K. & Wang, Y. H.: Determination of the Henry’s law constant for dimethyl sulfide in seawater, Chemosphere, 35, 535–544, doi:10.1016/S0045-6535(97)00118-5 (1997).
  • 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).
  • 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., Bajaj, P., Singh, H., & Pike, R. W.: Solubility & Henry’s law constants for sulfur compounds in water, Chem. Eng., pp. 60–64 (2003).

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.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
63) Tsuji et al. (1990) provide effective Henry's law constants at several pH values. Here, only the value at pH = 5.8 is shown for the (acidic) S compounds and the value at pH = 8.6 for the alkaline N compounds.
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.
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.
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.
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.
280) Value from the training set.
340) Values for salt solutions are also available from this reference.
363) Effective Henry's law constants at several pH values are provided by van Ruth and Villeneuve (2002). Here, only the value at pH = 3 is shown.
391) Value given here as quoted by Gaffney et al. (1987).
469) Value at T = 372 K.
475) Calculated under the assumption that ∆G and ∆H are based on [mol L−1] and [atm] as the standard states.
560) Mackay et al. (2006d) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.

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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