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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 Please do not cite the old paper anymore.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 → propane

FORMULA:C3H8
CAS RN:74-98-6
STRUCTURE
(FROM NIST):
InChIKey:ATUOYWHBWRKTHZ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.5×10−5 2700 Burkholder et al. (2019) L 1)
1.5×10−5 2700 Burkholder et al. (2015) L 1)
1.5×10−5 2700 Sander et al. (2011) L 1)
1.5×10−5 2700 Sander et al. (2006) L 1)
1.5×10−5 2800 Plyasunov and Shock (2000) L
1.5×10−5 2800 Abraham and Matteoli (1988) L
1.5×10−5 2700 Hayduk (1986) L 1)
1.4×10−5 Mackay and Shiu (1981) L
1.5×10−5 2700 Wilhelm et al. (1977) L
1.6×10−5 2700 Chapoy et al. (2004) M 1)
1.5×10−5 2700 Reichl (1995) M 252)
9.7×10−6 Guitart et al. (1989) M 14)
1.4×10−5 3000 Ben-Naim and Battino (1985) M
1.4×10−5 McAuliffe (1966) M 226)
1.6×10−5 2700 Wetlaufer et al. (1964) M
1.4×10−5 McAuliffe (1963) M 227)
1.5×10−5 2600 Morrison and Billett (1952) M 253)
1.4×10−5 Duchowicz et al. (2020) V 187)
1.4×10−5 HSDB (2015) V
1.4×10−5 Hine and Mookerjee (1975) V
1.5×10−5 2600 Wauchope and Haque (1972) V
1.5×10−5 2700 Wauchope and Haque (1972) V
1.3×10−5 Irmann (1965) V
1.4×10−5 Yaws (2003) X 238)
1.4×10−5 Deno and Berkheimer (1960) C
1.7×10−5 Hayer et al. (2022) Q 20)
4.4×10−4 Duchowicz et al. (2020) Q
8.7×10−5 Wang et al. (2017) Q 81) 239)
9.3×10−6 Wang et al. (2017) Q 81) 240)
1.9×10−5 Wang et al. (2017) Q 81) 241)
4.1×10−6 Gharagheizi et al. (2012) Q
1.6×10−5 Raventos-Duran et al. (2010) Q 243) 244)
1.2×10−5 Raventos-Duran et al. (2010) Q 245)
1.2×10−5 Raventos-Duran et al. (2010) Q 246)
2.4×10−5 Gharagheizi et al. (2010) Q 247)
1.4×10−5 Hilal et al. (2008) Q
7.2×10−6 Modarresi et al. (2007) Q 68)
2900 Kühne et al. (2005) Q
3.7×10−6 Modarresi et al. (2005) Q 248)
1.4×10−5 Yaffe et al. (2003) Q 249) 250)
2.0×10−5 Yao et al. (2002) Q 230)
1.4×10−5 English and Carroll (2001) Q 231) 232)
1.5×10−5 Katritzky et al. (1998) Q
1.7×10−5 Suzuki et al. (1992) Q 233)
1.6×10−5 Nirmalakhandan and Speece (1988) Q
1.3×10−5 Irmann (1965) Q
2800 Kühne et al. (2005) ?
1.4×10−5 Yaws (1999) ? 21)
1.5×10−5 4500 Yaws et al. (1999) ? 21)
1.4×10−5 Yaws and Yang (1992) ? 21)
1.5×10−5 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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  • 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).
  • 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).
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  • Hayer, N., Jirasek, F., & Hasse, H.: Prediction of Henry’s law constants by matrix completion, AIChE J., 68, e17 753, doi:10.1002/AIC.17753 (2022).
  • 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).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • 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).
  • 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).
  • McAuliffe, C.: Solubility in water of C1-C9 hydrocarbons, Nature, 200, 1092–1093, doi:10.1038/2001092A0 (1963).
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  • Modarresi, H., Modarress, H., & Dearden, J. C.: Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy, SAR QSAR Environ. Res., 16, 461–482, doi:10.1080/10659360500319869 (2005).
  • 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).
  • Morrison, T. J. & Billett, F.: 730. The salting-out of non-electrolytes. Part II. The effect of variation in non-electrolyte, J. Chem. Soc., pp. 3819–3822, doi:10.1039/JR9520003819 (1952).
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  • Plyasunov, A. V. & Shock, E. L.: Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa, Geochim. Cosmochim. Acta, 64, 439–468, doi:10.1016/S0016-7037(99)00330-0 (2000).
  • 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).
  • Reichl, A.: Messung und Korrelierung von Gaslöslichkeiten halogenierter Kohlenwasserstoffe, Ph.D. thesis, Technische Universität Berlin, Germany (1995).
  • 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).
  • 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).
  • Wetlaufer, D. B., Malik, S. K., Stoller, L., & Coffin, R. L.: Nonpolar group participation in the denaturation of proteins by urea and guanidinium salts. Model compound studies, J. Am. Chem. Soc., 86, 508–514, doi:10.1021/JA01057A045 (1964).
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  • 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).
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  • Yaws, C. L., Hopper, J. R., Wang, X., Rathinsamy, A. K., & Pike, R. W.: Calculating solubility & Henry’s law constants for gases in water, Chem. Eng., pp. 102–105 (1999).

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.
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.
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.
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.
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.
252) The data from Reichl (1995) were fitted to the three-parameter equation: Hscp= exp( −275.67877 +14048.75446/T +38.16041 ln(T)) mol m−3 Pa−1, with T in K.
253) The data from Morrison and Billett (1952) were fitted to the three-parameter equation: Hscp= exp( −257.69118 +13189.22089/T +35.51019 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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