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 Please do not cite the old paper anymore.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

FORMULA:CHBr3
TRIVIAL NAME: bromoform
CAS RN:75-25-2
STRUCTURE
(FROM NIST):
InChIKey:DIKBFYAXUHHXCS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.7×10−2 5200 Burkholder et al. (2019) L
1.1×10−2 6200 Burkholder et al. (2019) L 71)
1.7×10−2 5200 Burkholder et al. (2015) L
1.1×10−2 6200 Burkholder et al. (2015) L 71)
1.8×10−2 4800 Brockbank (2013) L
1.7×10−2 5200 Sander et al. (2011) L
1.7×10−2 5200 Sander et al. (2006) L
1.7×10−2 5200 Staudinger and Roberts (2001) L
1.7×10−2 5200 Staudinger and Roberts (1996) L
1.6×10−2 Mackay and Shiu (1981) L
2.2×10−2 6300 Hiatt (2013) M
9.9×10−3 6200 Ooki and Yokouchi (2011) M 71)
2.0×10−2 Ruiz-Bevia and Fernandez-Torres (2010) M
9.6×10−3 Zhang et al. (2002) M 14)
2.3×10−2 Hovorka and Dohnal (1997) M 12)
1.4×10−2 4500 Kondoh and Nakajima (1997) M
1.5×10−2 4300 Moore et al. (1995) M 71) 783)
8.5×10−3 1500 Khalfaoui and Newsham (1994a) M
2.4×10−2 4100 Wright et al. (1992) M 784)
1.9×10−2 5000 Tse et al. (1992) M
1.8×10−2 4700 Munz and Roberts (1987) M
1.6×10−2 5700 Nicholson et al. (1984) M
1.9×10−2 Warner et al. (1980) M
1.7×10−2 Mackay et al. (2006b) V
1.8×10−2 5300 Fogg and Sangster (2003) V
1.7×10−2 Mackay et al. (1993) V
1.7×10−2 Warner et al. (1980) V
1.5×10−2 Hine and Mookerjee (1975) V
1.8×10−2 2700 Goldstein (1982) X 299)
1.7×10−2 Ryan et al. (1988) C
1.7×10−2 Nicholson et al. (1984) C
1.9×10−2 Shen (1982) C
8.8×10−3 Keshavarz et al. (2022) Q
1.0×10−2 Duchowicz et al. (2020) Q
7.1×10−2 Gharagheizi et al. (2012) Q
4.9×10−3 Raventos-Duran et al. (2010) Q 243) 244)
6.2×10−3 Raventos-Duran et al. (2010) Q 245)
7.8×10−2 Raventos-Duran et al. (2010) Q 246)
7.3×10−3 Hilal et al. (2008) Q
9.8×10−4 Modarresi et al. (2007) Q 68)
5600 Kühne et al. (2005) Q
1.8×10−2 Yaffe et al. (2003) Q 249) 250)
2.3×10−2 Yao et al. (2002) Q 230)
1.4×10−2 Katritzky et al. (1998) Q
2.4×10−2 Nirmalakhandan and Speece (1988) Q
1.8×10−2 Duchowicz et al. (2020) ? 21) 186)
2.1×10−2 Mackay et al. (2006b) ?
5000 Kühne et al. (2005) ?
1.7×10−2 Yaws (1999) ? 21)
2.1×10−2 Mackay et al. (1993) ?
1.5×10−2 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

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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).
  • 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., 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).
  • 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).
  • 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).
  • 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.: Phase equilibria in very dilute mixtures of water and brominated hydrocarbons, Fluid Phase Equilib., 98, 213–223, doi:10.1016/0378-3812(94)80120-7 (1994a).
  • 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).
  • 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).
  • 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).
  • Munz, C. & Roberts, P. V.: Air–water phase equilibria of volatile organic solutes, J. Am. Water Works Assoc., 79, 62–69, doi:10.1002/J.1551-8833.1987.TB02844.X (1987).
  • Nicholson, B. C., Maguire, B. P., & Bursill, D. B.: Henry’s law constants for the trihalomethanes: Effects of water composition and temperature, Environ. Sci. Technol., 18, 518–521, doi:10.1021/ES00125A006 (1984).
  • 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).
  • Ruiz-Bevia, F. & Fernandez-Torres, M. J.: Determining the Henry’s law constants of THMs in seawater by means of purge-and-trap gas chromatography (PT-GC): The influence of seawater as sample matrix, Anal. Sci., 26, 723–726, doi:10.2116/ANALSCI.26.723 (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).
  • 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).
  • 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).
  • 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).
  • Tse, G., Orbey, H., & Sandler, S. I.: Infinite dilution activity coefficients and Henry’s law coefficients of some priority water pollutants determined by a relative gas chromatographic method, Environ. Sci. Technol., 26, 2017–2022, doi:10.1021/ES00034A021 (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).
  • Wright, D. A., Sandler, S. I., & DeVoll, D.: Infinite dilution activity coefficients and solubilities of halogenated hydrocarbons in water at ambient temperatures, Environ. Sci. Technol., 26, 1828–1831, doi:10.1021/ES00033A018 (1992).
  • 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).
  • Zhang, S. B. L., Wang, S., & Franzblau, A.: Partition coefficients for the trihalomethanes among blood, urine, water, milk and air, Sci. Total Environ., 284, 237–247, doi:10.1016/S0048-9697(01)00890-7 (2002).

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.
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.
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.
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.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
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.
299) Value given here as quoted by Staudinger and Roberts (1996).
783) The data from Moore et al. (1995) were fitted to the three-parameter equation: Hscp= exp( −408.59491 +21699.59623/T +58.19801 ln(T)) mol m−3 Pa−1, with T in K.
784) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( 1124.79951 −46767.40872/T −170.54217 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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