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Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

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When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 5.0.0) for water as solvent, Atmos. Chem. Phys., 23, 10901-12440 (2023), doi:10.5194/acp-23-10901-2023

The publication from 2023 replaces that from 2015, which is now obsolete. Please do not cite the old paper anymore.

Henry's Law Constants → Organic species with bromine (Br) → Bromocarbons (C, H, O, N, Br) → bromomethane

FORMULA:CH3Br
TRIVIAL NAME: methyl bromide
CAS RN:74-83-9
STRUCTURE
(FROM NIST):
InChIKey:GZUXJHMPEANEGY-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.5×10−3 3300 Burkholder et al. (2019) L 777)
1.5×10−3 3000 Burkholder et al. (2019) L 71)
1.7×10−3 3100 Burkholder et al. (2015) L
1.5×10−3 3000 Burkholder et al. (2015) L 71)
1.5×10−3 3800 Brockbank (2013) L
1.7×10−3 3100 Sander et al. (2011) L
1.7×10−3 3100 Sander et al. (2006) L
1.7×10−3 3100 Staudinger and Roberts (2001) L
1.6×10−3 3100 Wilhelm et al. (1977) L
1.3×10−3 2800 Hiatt (2013) M
2.0×10−3 Thomas et al. (2006) M 155) 705)
1.8×10−3 2500 De Bruyn and Saltzman (1997) M 778)
1.4×10−3 Gan and Yates (1996) M 295)
1.7×10−3 3400 Elliott and Rowland (1993) M
1.5×10−3 2600 Swain and Thornton (1962) M
1.6×10−3 3200 Glew and Moelwyn-Hughes (1953) M 779)
1.6×10−3 Mackay et al. (2006b) V
1.6×10−3 Lide and Frederikse (1995) V
1.6×10−3 Mackay et al. (1993) V
1.9×10−3 Mackay and Shiu (1981) V 12)
1.5×10−3 Hine and Mookerjee (1975) V
1.5×10−3 Yaws (2003) X 238)
4.4×10−5 350 Goldstein (1982) X 299)
1.8×10−4 Keshavarz et al. (2022) Q
3.5×10−3 Duchowicz et al. (2020) Q 185)
5.5×10−4 Wang et al. (2017) Q 81) 239)
3.8×10−3 Wang et al. (2017) Q 81) 240)
2.3×10−3 Wang et al. (2017) Q 81) 241)
3.7×10−3 Gharagheizi et al. (2012) Q
1.2×10−3 Raventos-Duran et al. (2010) Q 243) 244)
3.1×10−3 Raventos-Duran et al. (2010) Q 245)
1.2×10−3 Raventos-Duran et al. (2010) Q 246)
1.7×10−3 Gharagheizi et al. (2010) Q 247)
2.3×10−3 Modarresi et al. (2007) Q 68)
3400 Kühne et al. (2005) Q
1.9×10−3 Yaffe et al. (2003) Q 249) 250)
1.8×10−3 Yao et al. (2002) Q 230)
1.2×10−3 English and Carroll (2001) Q 231) 232)
9.9×10−5 Katritzky et al. (1998) Q
1.5×10−3 Suzuki et al. (1992) Q 233)
3.1×10−3 Nirmalakhandan and Speece (1988) Q
7.9×10−4 Irmann (1965) Q
1.3×10−3 Duchowicz et al. (2020) ? 21) 186)
1.8×10−3 Thomas et al. (2006) ? 155) 706)
3200 Kühne et al. (2005) ?
1.5×10−3 Yaws (1999) ? 21)
1.7×10−3 Yates and Gan (1998) ?
1.4×10−3 Yaws and Yang (1992) ? 21)
1.6×10−3 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).
  • 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).
  • De Bruyn, W. J. & Saltzman, E. S.: The solubility of methyl bromide in pure water, 35permil sodium chloride and seawater, Mar. Chem., 56, 51–57, doi:10.1016/S0304-4203(96)00089-8 (1997).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Irmann, F.: Eine einfache Korrelation zwischen Wasserlöslichkeit und Struktur von Kohlenwasserstoffen und Halogenkohlenwasserstoffen, Chem.-Ing.-Tech., 37, 789–798, doi:10.1002/CITE.330370802 (1965).
  • 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).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • Mackay, D. & Shiu, W. Y.: A critical review of Henry’s law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175–1199, doi:10.1063/1.555654 (1981).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. 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).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • 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).
  • 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).
  • Thomas, J. E., Ou, L.-T., Allen Jr., L. H., Vu, J. C., & Dickson, D. W.: Henry’s law constants and mass transfer coefficients for methyl bromide and 1,3-dichloropropene applied to Florida sandy field soil, Chemosphere, 62, 980–988, doi:10.1016/J.CHEMOSPHERE.2005.06.017 (2006).
  • 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).
  • Wilhelm, E., Battino, R., & Wilcock, R. J.: Low-pressure solubility of gases in liquid water, Chem. Rev., 77, 219–262, doi:10.1021/CR60306A003 (1977).
  • 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).
  • Yates, S. R. & Gan, J. Y.: Volatility, adsorption, and degradation of propargyl bromide as a soil fumigant, J. Agric. Food Chem., 46, 755–761, doi:10.1021/JF9707849 (1998).
  • 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

12) Value at T = 293 K.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
68) Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
71) Solubility in sea water.
81) Value at T = 288 K.
155) Value at T = 290 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.
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.
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.
295) Value at T = 294 K.
299) Value given here as quoted by Staudinger and Roberts (1996).
705) Henry's law constants were evaluated using data from Florida sandy field soil.
706) According to Thomas et al. (2006), theoretical Henry's law constants were calculated using the "normal boiling point, the critical temperature, and the enthalpy of volatilization at the normal boiling point".
777) The H298 and A, B data listed in Table 5-4 of Burkholder et al. (2019) are inconsistent, with 11 % difference.
778) The data from De Bruyn and Saltzman (1997) were fitted to the three-parameter equation: Hscp= exp( −521.17646 +25057.64644/T +75.60914 ln(T)) mol m−3 Pa−1, with T in K.
779) The data from Glew and Moelwyn-Hughes (1953) were fitted to the three-parameter equation: Hscp= exp( −184.73597 +10636.09284/T +25.03175 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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