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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 Please do not cite the old paper anymore.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 → Hydrocarbons (C, H) → Alkanes → butane

FORMULA:C4H10
CAS RN:106-97-8
STRUCTURE
(FROM NIST):
InChIKey:IJDNQMDRQITEOD-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.2×10−5 3100 Burkholder et al. (2019) L 1) 254)
1.2×10−5 3100 Burkholder et al. (2015) L 1) 255)
1.2×10−5 3100 Sander et al. (2011) L 1) 256)
1.2×10−5 3100 Sander et al. (2006) L 1) 257)
1.2×10−5 3100 Plyasunov and Shock (2000) L
1.3×10−5 3100 Abraham and Matteoli (1988) L
1.2×10−5 3000 Hayduk (1986) L 1)
1.0×10−5 Mackay and Shiu (1981) L
1.2×10−5 3100 Wilhelm et al. (1977) L
1.3×10−5 2300 Carroll et al. (1997) M 1)
8.0×10−6 Guitart et al. (1989) M 14)
1.2×10−5 3200 Ben-Naim and Battino (1985) M
1.1×10−5 McAuliffe (1966) M 226)
1.3×10−5 3200 Wetlaufer et al. (1964) M
1.1×10−5 McAuliffe (1963) M 227)
1.1×10−5 2900 Morrison and Billett (1952) M 258)
1.0×10−5 Duchowicz et al. (2020) V 187)
1.0×10−5 HSDB (2015) V
1.0×10−5 Mackay et al. (2006a) V
1.0×10−5 Mackay et al. (1993) V
9.6×10−6 Hwang et al. (1992) V
1.1×10−5 Hine and Mookerjee (1975) V
1.1×10−5 2900 Wauchope and Haque (1972) V
1.2×10−5 3100 Wauchope and Haque (1972) V
1.2×10−5 Irmann (1965) V
4.8×10−5 Butler and Ramchandani (1935) V
1.1×10−5 Yaws (2003) X 259)
1.1×10−5 Yaws (2003) X 238)
1.1×10−5 Deno and Berkheimer (1960) C
1.6×10−5 Dupeux et al. (2022) Q 260)
1.6×10−5 Hayer et al. (2022) Q 20)
4.4×10−4 Duchowicz et al. (2020) Q
7.8×10−5 Wang et al. (2017) Q 81) 239)
1.1×10−5 Wang et al. (2017) Q 81) 240)
1.8×10−5 Wang et al. (2017) Q 81) 241)
1.1×10−5 Li et al. (2014) Q 242)
4.6×10−6 Gharagheizi et al. (2012) Q
1.2×10−5 Raventos-Duran et al. (2010) Q 243) 244)
1.6×10−5 Raventos-Duran et al. (2010) Q 245)
9.9×10−6 Raventos-Duran et al. (2010) Q 246)
1.4×10−5 Gharagheizi et al. (2010) Q 247)
1.2×10−5 Hilal et al. (2008) Q
3300 Kühne et al. (2005) Q
3.5×10−6 Modarresi et al. (2005) Q 248)
1.1×10−5 Yaffe et al. (2003) Q 249) 250)
1.6×10−5 Yao et al. (2002) Q 230)
1.0×10−5 English and Carroll (2001) Q 231) 261)
1.5×10−5 Katritzky et al. (1998) Q
1.3×10−5 Suzuki et al. (1992) Q 233)
1.2×10−5 Nirmalakhandan and Speece (1988) Q
1.2×10−5 Irmann (1965) Q
3300 Kühne et al. (2005) ?
1.1×10−5 Yaws (1999) ? 21)
1.2×10−5 3000 Yaws et al. (1999) ? 21)
1.1×10−5 Yaws and Yang (1992) ? 21)
1.2×10−5 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).
  • 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).
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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).
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  • 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).
  • 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).
  • Wauchope, R. D. & Haque, R.: Aqueous solutions of nonpolar compounds. Heat-capacity effects, Can. J. Chem., 50, 133–138, doi:10.1139/V72-022 (1972).
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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.
14) Value at T = 310 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.
81) Value at T = 288 K.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
226) The same value was also published in McAuliffe (1963).
227) The same value was also published in McAuliffe (1966).
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.
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.
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.
248) Modarresi et al. (2005) use different descriptors for the QSPR models. They conclude that their "COSA" method and the artificial neural network (ANN) are best. However, as COSA is not ideal for hydrocarbons with low solubility, only results obtained with ANN are shown here.
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.
254) The H298 and A, B, C data listed in Table 5-4 of Burkholder et al. (2019) are inconsistent, with 14 % difference.
255) The H298 and A, B, C data listed in Table 5-4 of Burkholder et al. (2015) are inconsistent, with 14 % difference.
256) The H298 and A, B, C data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 14 % difference.
257) The H298 and A, B, C data listed in Table 5.4 of Sander et al. (2006) are inconsistent, with 14 % difference.
258) The data from Morrison and Billett (1952) were fitted to the three-parameter equation: Hscp= exp( −257.40529 +13425.82235/T +35.27658 ln(T)) mol m−3 Pa−1, with T in K.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
261) Value from the validation dataset.

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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