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Henry's Law Constants

www.henrys-law.org

Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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 Please do not cite the old paper anymore.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) → Aliphatic alkynes → ethyne

FORMULA:C2H2
TRIVIAL NAME: acetylene
CAS RN:74-86-2
STRUCTURE
(FROM NIST):
InChIKey:HSFWRNGVRCDJHI-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
4.1×10−4 1800 Burkholder et al. (2019) L 1)
4.1×10−4 1800 Burkholder et al. (2015) L 1)
4.1×10−4 1700 Sander et al. (2011) L 1)
4.1×10−4 1800 Sander et al. (2006) L 1)
4.1×10−4 1700 Fogg et al. (2002) L
4.1×10−4 1800 Plyasunov and Shock (2000) L
4.1×10−4 1800 Wilhelm et al. (1977) L
4.0×10−4 2500 Jadkar and Chaudhari (1980) M
2.5×10−4 Maillard and Rosenthal (1952) M 320)
3.3×10−4 Grollman (1929) M 59)
4.2×10−4 1900 Gatterer (1926) M
3.7×10−4 Kremann and Hönel (1913) M
4.1×10−4 2000 Winkler (1906) M
5.1×10−4 Billitzer (1902) M 81) 321)
4.5×10−4 Duchowicz et al. (2020) V 187)
4.5×10−4 HSDB (2015) V
3.9×10−4 Hwang et al. (1992) V
4.1×10−4 Hine and Mookerjee (1975) V
1.8×10−5 Pierotti (1965) T
3.9×10−4 Yaws (2003) X 238)
4.1×10−4 1800 Schoen (1923) X 322)
4.4×10−4 Vtovec (1968) X 12) 322)
4.1×10−4 Deno and Berkheimer (1960) C
4.2×10−4 Hayer et al. (2022) Q 20)
8.9×10−3 Duchowicz et al. (2020) Q
3.5×10−3 Wang et al. (2017) Q 81) 239)
1.8×10−3 Wang et al. (2017) Q 81) 240)
2.9×10−3 Wang et al. (2017) Q 81) 241)
8.4×10−5 Gharagheizi et al. (2012) Q
3.9×10−4 Gharagheizi et al. (2010) Q 247)
1.4×10−3 Hilal et al. (2008) Q
1800 Kühne et al. (2005) Q
3.8×10−4 Suzuki et al. (1992) Q 233)
5.8×10−4 Nirmalakhandan and Speece (1988) Q
5.0×10−4 Irmann (1965) Q
1800 Kühne et al. (2005) ?
3.9×10−4 Yaws (1999) ? 21)
4.1×10−4 1800 Yaws et al. (1999) ? 21)
4.1×10−4 1800 Dean and Lange (1999) ? 23) 323)
3.9×10−4 Yaws and Yang (1992) ? 21)
4.1×10−4 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).
  • Billitzer, J.: Über die saure Natur des Acetylens, Z. Phys. Chem., 40, 535–544, doi:10.1515/ZPCH-1902-4026 (1902).
  • 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).
  • Dean, J. A. & Lange, N. A.: Lange’s Handbook of Chemistry, Fifteenth Edition, McGraw-Hill, Inc., ISBN 9780070163843 (1999).
  • Deno, N. C. & Berkheimer, H. E.: Activity coefficients as a functon of structure and media, J. Chem. Eng. Data, 5, 1–5, doi:10.1021/JE60005A001 (1960).
  • 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. G. T., Bligh, S.-W. A., Derrick, M. E., Yampol’skii, Y. P., Clever, H. L., Skrzecz, A., Young, C. L., & Fogg, P. G. T.: IUPAC-NIST solubility data series. 76. Solubility of ethyne in liquids, J. Phys. Chem. Ref. Data, 30, 1693–1876, doi:10.1063/1.1397768 (2002).
  • Gatterer, A.: XXXIX.—The absorption of gases by colloidal solutions, J. Chem. Soc., 129, 299–316, doi:10.1039/JR9262900299 (1926).
  • 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).
  • Grollman, A.: The solubility of gases in blood and blood fluids, J. Biol. Chem., 82, 317–325, doi:10.1016/S0021-9258(20)78278-5 (1929).
  • 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).
  • Hwang, Y.-L., Olson, J. D., & Keller, II, G. E.: Steam stripping for removal of organic pollutants from water. 2. Vapor-liquid equilibrium data, Ind. Eng. Chem. Res., 31, 1759–1768, doi:10.1021/IE00007A022 (1992).
  • 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).
  • Jadkar, P. B. & Chaudhari, R. V.: Solubility of acetylene in aqueous solutions of formaldehyde and 2-butyne-1,4-diol, J. Chem. Eng. Data, 25, 115–117, doi:10.1021/JE60085A021 (1980).
  • Kremann, R. & Hönel, H.: Über die Löslichkeit von Acetylen in Aceton und Aceton-Wassergemischen, Monatsh. Chem. – Chem. Mon., 34, 1089–1094, doi:10.1007/BF01517552 (1913).
  • 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).
  • Maillard, A. & Rosenthal, W.: Solubilité de l’acétylène dans divers liquides organiques, C. R. Hebd. Séances Acad. Sci., 234, 2546–2548 (1952).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Pierotti, R. A.: Aqueous solutions of nonpolar gases, J. Phys. Chem., 69, 281–288, doi:10.1021/J100885A043 (1965).
  • 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).
  • 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).
  • Schoen, R.: Zur Kenntnis der Acetylenwirkung. II. Mitteilung. Die Löslichkeit von Acetylen in Wasser und Blut, Z. Physiol. Chem., 127, 243–259, doi:10.1515/BCHM2.1923.127.4-6.243 (1923).
  • 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).
  • Vtovec, J.: Absorption of acetylene and carbon dioxide in water, xylene and methanol in a packed column, Collect. Czech. Chem. Commun., 33, 1203–1210, doi:10.1135/CCCC19681203 (1968).
  • 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).
  • Winkler, L. W.: Gesetzmässigkeit bei der Absorption der Gase in Flüssigkeiten, Z. Phys. Chem., 55, 344–354, doi:10.1515/ZPCH-1906-5518 (1906).
  • 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).
  • 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.
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.
23) The partial pressure of water vapor (needed to convert some Henry's law constants) was calculated using the formula given by Buck (1981). The quantities A and α from Dean and Lange (1999) were assumed to be identical.
59) Value at T = 311 K.
81) Value at T = 288 K.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
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.
247) Calculated using a combination of a group contribution method and neural networks.
320) Approximate value extracted from Fig. 1 of Maillard and Rosenthal (1952).
321) The same article was also published in Monatshefte für Chemie 23, 489-501 (1902).
322) Value given here as quoted by Fogg et al. (2002).
323) The data from Dean and Lange (1999) were fitted to the three-parameter equation: Hscp= exp( −143.25283 +7542.89338/T +19.33269 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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