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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 Please do not cite the old paper anymore.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 chlorine (Cl) → Chlorocarbons (C, H, Cl) → chloromethane

FORMULA:CH3Cl
TRIVIAL NAME: methyl chloride
CAS RN:74-87-3
STRUCTURE
(FROM NIST):
InChIKey:NEHMKBQYUWJMIP-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.0×10−3 2900 Schwardt et al. (2021) L 1)
1.0×10−3 2900 Burkholder et al. (2019) L 1)
8.7×10−4 3400 Burkholder et al. (2019) L 71)
1.1×10−3 3300 Burkholder et al. (2015) L
8.7×10−4 3400 Burkholder et al. (2015) L 71)
1.0×10−3 2800 Brockbank (2013) L 1)
1.3×10−3 3300 Sander et al. (2011) L 648)
1.1×10−3 3300 Warneck (2007) L
1.3×10−3 3300 Sander et al. (2006) L 649)
1.1×10−3 3300 Staudinger and Roberts (2001) L
1.1×10−3 Mackay and Shiu (1981) L
1.0×10−3 2800 Wilhelm et al. (1977) L
7.9×10−4 2400 Hiatt (2013) M
9.1×10−4 2000 Chen et al. (2012) M
8.8×10−4 3200 Moore (2000) M 71)
9.3×10−4 3300 Moore et al. (1995) M 71)
8.5×10−4 2800 Reichl (1995) M 650)
1.1×10−3 3000 Elliott and Rowland (1993) M
1.2×10−3 4200 Gossett (1987) M
1.4×10−3 Pearson and McConnell (1975) M 12) 651)
1.1×10−3 2600 Swain and Thornton (1962) M
9.9×10−4 2500 Boggs and Buck (1958) M
1.0×10−3 2900 Glew and Moelwyn-Hughes (1953) M 652)
1.0×10−3 Mackay et al. (2006b) V
4.2×10−4 Lide and Frederikse (1995) V
1.0×10−3 Mackay et al. (1993) V
1.1×10−3 Dilling (1977) V 653)
1.2×10−3 Dilling (1977) V 12)
9.9×10−4 Hine and Mookerjee (1975) V
1.2×10−3 Yaws (2003) X 238)
2.9×10−4 -630 Goldstein (1982) X 299)
2.5×10−5 Ryan et al. (1988) C
1.1×10−3 Hayer et al. (2022) Q 20)
2.7×10−4 Wang et al. (2017) Q 81) 239)
1.4×10−3 Wang et al. (2017) Q 81) 240)
1.8×10−3 Wang et al. (2017) Q 81) 241)
9.9×10−4 Li et al. (2014) Q 242)
6.8×10−4 Gharagheizi et al. (2012) Q
7.8×10−4 Raventos-Duran et al. (2010) Q 244) 272)
1.2×10−3 Raventos-Duran et al. (2010) Q 245)
1.2×10−3 Raventos-Duran et al. (2010) Q 246)
1.0×10−3 Gharagheizi et al. (2010) Q 247)
1.0×10−3 Hilal et al. (2008) Q
1.9×10−3 Modarresi et al. (2007) Q 68)
2600 Kühne et al. (2005) Q
1.1×10−3 Yaffe et al. (2003) Q 249) 250)
8.6×10−4 Yao et al. (2002) Q 230)
1.0×10−3 English and Carroll (2001) Q 231) 232)
3.7×10−4 Katritzky et al. (1998) Q
8.6×10−4 Suzuki et al. (1992) Q 233)
3.9×10−4 Nirmalakhandan and Speece (1988) Q
8.6×10−4 Irmann (1965) Q
1.1×10−3 Mackay et al. (2006b) ?
2700 Kühne et al. (2005) ?
1.2×10−3 Yaws (1999) ? 21)
6.9×10−4 Abraham and Weathersby (1994) ? 21)
1.2×10−3 Yaws and Yang (1992) ? 21)
1.0×10−3 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

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  • 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).
  • 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).
  • 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.: The solubility of a suite of low molecular weight organochlorine compounds in seawater and implications for estimating the marine source of methyl chloride to the atmosphere, Chemosphere Global Change Sci., 2, 95–99, doi:10.1016/S1465-9972(99)00045-8 (2000).
  • 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).
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  • Pearson, C. R. & McConnell, G.: Chlorinated C1 and C2 hydrocarbons in the marine environment, Proc. R. Soc. Lond. B, 189, 305–332, doi:10.1098/RSPB.1975.0059 (1975).
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  • 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).
  • Schwardt, A., Dahmke, A., & Köber, R.: Henry’s law constants of volatile organic compounds between 0 and 95∘C – 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).
  • 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).
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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.
12) Value at T = 293 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.
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.
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.
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.
299) Value given here as quoted by Staudinger and Roberts (1996).
648) The H298 and A, B data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 9 % difference.
649) The H298 and A, B data listed in Table 5.4 of Sander et al. (2006) are inconsistent, with 9 % difference.
650) The data from Reichl (1995) were fitted to the three-parameter equation: Hscp= exp( −251.05500 +13259.10200/T +35.01685 ln(T)) mol m−3 Pa−1, with T in K.
651) The same data were also published in McConnell et al. (1975).
652) The data from Glew and Moelwyn-Hughes (1953) were fitted to the three-parameter equation: Hscp= exp( −171.13914 +9743.00524/T +23.09616 ln(T)) mol m−3 Pa−1, with T in K.
653) Values at different temperatures are from different sources. Thus a temperature dependence was not calculated.

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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