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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 Please do not cite the old paper anymore.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 → Organic species with oxygen (O) → Ketones (RCOR) → 2-hexanone

FORMULA:C6H12O
CAS RN:591-78-6
STRUCTURE
(FROM NIST):
InChIKey:QQZOPKMRPOGIEB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.1×10−1 6500 Brockbank (2013) L 1)
9.8×10−2 6300 Plyasunov and Shock (2001) L
9.9×10−2 6300 Hovorka et al. (2019) M
1.5×10−1 8600 Hiatt (2013) M
7.9×10−2 4800 Falabella et al. (2006) M 11) 340)
1.1×10−1 Straver and de Loos (2005) M
8.6×10−2 5100 Chai et al. (2005) M 11)
4.3×10−2 Sato and Nakajima (1979a) M 14)
1.1×10−1 Duchowicz et al. (2020) V 187)
1.1×10−1 HSDB (2015) V
1.1×10−1 Mackay et al. (2006c) V
1.1×10−1 Mackay et al. (1995) V
1.0×10−1 Meylan and Howard (1991) V
6.5×10−1 4900 Djerki and Laub (1988) V
1.0×10−1 Cabani et al. (1981) V
6200 Della Gatta et al. (1981) T
1.2×10−1 Yaws (2003) X 259)
1.0×10−1 Howard (1993) X 414)
1.7×10−1 Dupeux et al. (2022) Q 260)
3.2×10−2 Duchowicz et al. (2020) Q
3.8×10−2 Wang et al. (2017) Q 81) 239)
1.1×10−1 Wang et al. (2017) Q 81) 240)
1.7×10−1 Wang et al. (2017) Q 81) 241)
8.2×10−2 Hilal et al. (2008) Q
1.5×10−1 Modarresi et al. (2007) Q 68)
6600 Kühne et al. (2005) Q
7.9×10−2 Yaffe et al. (2003) Q 249) 273)
8.4×10−2 English and Carroll (2001) Q 231) 232)
2.4×10−2 Katritzky et al. (1998) Q
9.2×10−2 Nirmalakhandan et al. (1997) Q
8.5×10−2 Meylan and Howard (1991) Q
6200 Kühne et al. (2005) ?
1.2×10−1 Yaws (1999) ? 21)
1.2×10−1 Yaws et al. (1998) ?
4.5×10−2 Abraham and Weathersby (1994) ? 21)
1.0×10−1 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. & Weathersby, P. K.: Hydrogen bonding. 30. Solubility of gases and vapors in biological liquids and tissues, J. Pharm. Sci., 83, 1450–1456, doi:10.1002/JPS.2600831017 (1994).
  • 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).
  • 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).
  • Cabani, S., Gianni, P., Mollica, V., & Lepori, L.: Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution, J. Solution Chem., 10, 563–595, doi:10.1007/BF00646936 (1981).
  • Chai, X.-S., Falabella, J. B., & Teja, A. S.: A relative headspace method for Henry’s constants of volatile organic compounds, Fluid Phase Equilib., 231, 239–245, doi:10.1016/J.FLUID.2005.02.006 (2005).
  • Della Gatta, G., Stradella, L., & Venturello, P.: Enthalpies of solvation in cyclohexane and in water for homologous aliphatic ketones and esters, J. Solution Chem., 10, 209–220, doi:10.1007/BF00653098 (1981).
  • Djerki, R. A. & Laub, R. J.: Solute retention in column liquid chromatography. X. Determination of solute infinite-dilution activity coefficients in methanol, water, and their mixtures, by combined gas-liquid and liquid-liquid chromatography, J. Liq. Chromatogr., 11, 585–612, doi:10.1080/01483918808068333 (1988).
  • 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).
  • Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
  • 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).
  • Falabella, J. B., Nair, A., & Teja, A. S.: Henry’s constants of 1-alkanols and 2-ketones in salt solutions, J. Chem. Eng. Data, 51, 1940–1945, doi:10.1021/JE0600956 (2006).
  • 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).
  • Hovorka, Š., Vrbka, P., Bermúdez-Salguero, C., Böhme, A., & Dohnal, V.: Air–water partitioning of C5 and C6 alkanones: measurement, critical compilation, correlation, and recommended data, J. Chem. Eng. Data, 64, 5765–5774, doi:10.1021/ACS.JCED.9B00726 (2019).
  • Howard, P. H.: Handbook of Environmental fate and exposure data for organic chemicals. Vol. IV: Solvents 2, Lewis Publishers Inc. Chelsea, Michigan, doi:10.1201/9781003418887 (1993).
  • 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).
  • 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., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • Meylan, W. M. & Howard, P. H.: Bond contribution method for estimating Henry’s law constants, Environ. Toxicol. Chem., 10, 1283–1293, doi:10.1002/ETC.5620101007 (1991).
  • 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).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • Plyasunov, A. V. & Shock, E. L.: Group contribution values of the infinite dilution thermodynamic functions of hydration for aliphatic noncyclic hydrocarbons, alcohols, and ketones at 298.15 K and 0.1 MPa, J. Chem. Eng. Data, 46, 1016–1019, doi:10.1021/JE0002282 (2001).
  • Sato, A. & Nakajima, T.: Partition coefficients of some aromatic hydrocarbons and ketones in water, blood and oil, Br. J. Ind. Med., 36, 231–234, doi:10.1136/OEM.36.3.231 (1979a).
  • Straver, E. J. M. & de Loos, T. W.: Determination of Henry’s law constants and activity coefficients at infinite dilution of flavor compounds in water at 298 K with a gas-chromatographic method, J. Chem. Eng. Data, 50, 1171–1176, doi:10.1021/JE0495942 (2005).
  • 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).
  • 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).
  • 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., Sheth, S. D., & Han, M.: Using solubility and Henry’s law constant data for ketones in water, Pollut. Eng., 30, 44–46 (1998).

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.
11) Measured at high temperature and extrapolated to T⊖ = 298.15 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.
81) Value at T = 288 K.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
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.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
273) Value from the test set.
340) Values for salt solutions are also available from this reference.
414) Value given here as quoted by Mackay et al. (1995).

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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