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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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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 Please do not cite the old paper anymore.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 iodine (I) → Iodocarbons (C, H, O, Cl, I) → iodomethane

FORMULA:CH3I
TRIVIAL NAME: methyl iodide
CAS RN:74-88-4
STRUCTURE
(FROM NIST):
InChIKey:INQOMBQAUSQDDS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.0×10−3 3200 Burkholder et al. (2019) L 1)
1.5×10−3 3900 Burkholder et al. (2019) L 71)
2.0×10−3 3600 Burkholder et al. (2015) L
1.5×10−3 3900 Burkholder et al. (2015) L 71)
2.0×10−3 3100 Brockbank (2013) L 1)
2.0×10−3 3600 Sander et al. (2011) L
2.0×10−3 3600 Sander et al. (2006) L
2.0×10−3 3600 Staudinger and Roberts (2001) L
1.8×10−3 3200 Hiatt (2013) M
1.4×10−3 3900 Ooki and Yokouchi (2011) M 71)
1.9×10−3 Gan and Yates (1996) M 295)
1.4×10−3 4100 Moore et al. (1995) M 71) 796)
2.0×10−3 3700 Elliott and Rowland (1993) M
1.9×10−3 3800 Hunter-Smith et al. (1983) M 660)
2.0×10−3 3100 Balls (1980) M
1.8×10−3 3000 Swain and Thornton (1962) M
1.9×10−3 3000 Glew and Moelwyn-Hughes (1953) M 797)
1.9×10−3 3700 Rex (1906) M
1.8×10−3 Mackay et al. (2006b) V
1.9×10−3 3600 Fogg and Sangster (2003) V
1.8×10−3 Mackay et al. (1993) V
1.8×10−3 Abraham (1984) V
1.8×10−3 Hine and Mookerjee (1975) V
3.5×10−3 Yaws (2003) X 238)
1.7×10−3 Liss and Slater (1974) C
8.8×10−3 Keshavarz et al. (2022) Q
3.7×10−3 Duchowicz et al. (2020) Q
7.4×10−3 Gharagheizi et al. (2012) Q
1.6×10−3 Raventos-Duran et al. (2010) Q 244) 272)
1.2×10−3 Raventos-Duran et al. (2010) Q 245)
2.0×10−3 Raventos-Duran et al. (2010) Q 246)
3.4×10−3 Gharagheizi et al. (2010) Q 247)
2.1×10−3 Hilal et al. (2008) Q
6.8×10−4 Modarresi et al. (2007) Q 68)
3800 Kühne et al. (2005) Q
1.9×10−3 Yaffe et al. (2003) Q 249) 250)
2.1×10−4 English and Carroll (2001) Q 231) 232)
8.8×10−4 Katritzky et al. (1998) Q
1.8×10−3 Suzuki et al. (1992) Q 233)
3.6×10−3 Nirmalakhandan and Speece (1988) Q
1.9×10−3 Duchowicz et al. (2020) ? 21) 186)
1.8×10−3 Mackay et al. (2006b) ?
3700 Kühne et al. (2005) ?
3.5×10−3 Yaws (1999) ? 21)
1.8×10−3 Mackay et al. (1993) ?
3.5×10−3 Yaws and Yang (1992) ? 21)

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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  • 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).
  • 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).
  • 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).
  • Elliott, S. & Rowland, F. S.: Nucleophilic substitution rates and solubilities for methyl halides in seawater, Geophys. Res. Lett., 20, 1043–1046, doi:10.1029/93GL01081 (1993).
  • 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).
  • Gan, J. & Yates, S. R.: Degradation and phase partition of methyl iodide in soil, J. Agric. Food Chem., 44, 4001–4008, doi:10.1021/JF960413C (1996).
  • 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).
  • Glew, D. N. & Moelwyn-Hughes, E. A.: Chemical statics of the methyl halides in water, Discuss. Faraday Soc., 15, 150–161, doi:10.1039/DF9531500150 (1953).
  • 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).
  • Hunter-Smith, R. J., Balls, P. W., & Liss, P. S.: Henry’s law constants and the air-sea exchange of various low molecular weight halocarbon gases, Tellus, 35B, 170–176, doi:10.1111/J.1600-0889.1983.TB00021.X (1983).
  • 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).
  • Liss, P. S. & Slater, P. G.: Flux of gases across the air-sea interface, Nature, 247, 181–184, doi:10.1038/247181A0 (1974).
  • 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).
  • Moore, R. M., Geen, C. E., & Tait, V. K.: Determination of Henry’s law constants for a suite of naturally occuring halogenated methanes in seawater, Chemosphere, 30, 1183–1191, doi:10.1016/0045-6535(95)00009-W (1995).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Ooki, A. & Yokouchi, Y.: Determination of Henry’s law constant of halocarbons in seawater and analysis of sea-to-air flux of iodoethane (C2H5I) in the Indian and Southern Oceans based on partial pressure measurements, Geochem. J., 45, e1–e7, doi:10.2343/GEOCHEMJ.1.0122 (2011).
  • 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).
  • Rex, A.: Über die Löslichkeit der Halogenderivate der Kohlenwasserstoffe in Wasser, Z. Phys. Chem., 55, 355–370, doi:10.1515/ZPCH-1906-5519 (1906).
  • 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).
  • 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).
  • Swain, C. G. & Thornton, E. R.: Initial-state and transition-state isotope effects of methyl halides in light and heavy water, J. Am. Chem. Soc., 84, 822–826, doi:10.1021/JA00864A029 (1962).
  • 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. & 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).

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.
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.
71) Solubility in sea water.
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).
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.
295) Value at T = 294 K.
660) Probably an interpolation of the data from Balls (1980).
796) The data from Moore et al. (1995) were fitted to the three-parameter equation: Hscp= exp( −229.06923 +13418.39257/T +31.15669 ln(T)) mol m−3 Pa−1, with T in K.
797) The data from Glew and Moelwyn-Hughes (1953) were fitted to the three-parameter equation: Hscp= exp( −384.31677 +19391.25580/T +54.93602 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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