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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 Please do not cite the old paper anymore.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 oxygen (O) → Ketones (RCOR) → 3-pentanone

FORMULA:C2H5COC2H5
TRIVIAL NAME: diethyl ketone
CAS RN:96-22-0
STRUCTURE
(FROM NIST):
InChIKey:FDPIMTJIUBPUKL-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
8.9×10−2 5800 Brockbank (2013) L 1) 481)
1.1×10−1 6000 Plyasunov and Shock (2001) L
1.1×10−1 5900 Hovorka et al. (2019) M
2.1×10−1 O’Farrell and Waghorne (2010) M
1.6×10−1 5600 Ji and Evans (2007) M
7.0×10−2 Sato and Nakajima (1979a) M 14)
9.7×10−5 Saylor et al. (1938) M 38)
8.4×10−2 Mackay et al. (2006c) V
1.2×10−1 Mackay et al. (1995) V
8.4×10−2 Mackay et al. (1995) V
2.8×10−1 Rathbun and Tai (1982) V
1.3×10−1 6000 Bagno et al. (1991) T 475)
6000 Della Gatta et al. (1981) T
8.2×10−2 Yaws (2003) X 259)
8.2×10−2 Yaws (2003) X 238)
2.0×10−1 9200 Janini and Quaddora (1986) X 299)
1.1×10−1 Howard (1993) X 414)
1.3×10−1 Cabani et al. (1981) C
8.6×10−2 Dupeux et al. (2022) Q 260)
2.2×10−1 Keshavarz et al. (2022) Q
3.2×10−2 Duchowicz et al. (2020) Q
4.3×10−2 Wang et al. (2017) Q 81) 239)
1.3×10−1 Wang et al. (2017) Q 81) 240)
6.6×10−2 Wang et al. (2017) Q 81) 241)
1.6×10−1 Raventos-Duran et al. (2010) Q 243) 244)
7.8×10−2 Raventos-Duran et al. (2010) Q 245)
1.2×10−1 Raventos-Duran et al. (2010) Q 246)
7.5×10−2 Gharagheizi et al. (2010) Q 247)
9.2×10−2 Hilal et al. (2008) Q
1.9×10−1 Modarresi et al. (2007) Q 68)
6200 Kühne et al. (2005) Q
1.4×10−1 Yaffe et al. (2003) Q 249) 250)
4.3×10−2 Yao et al. (2002) Q 230)
1.1×10−1 English and Carroll (2001) Q 231) 275)
2.7×10−2 Katritzky et al. (1998) Q
1.2×10−1 Nirmalakhandan et al. (1997) Q
2.0×10−1 Duchowicz et al. (2020) ? 21) 186)
6800 Kühne et al. (2005) ?
8.2×10−2 Yaws (1999) ? 21)
1.2×10−1 Yaws et al. (1998) ?
7.3×10−2 Abraham and Weathersby (1994) ? 21)
1.3×10−1 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).
  • Bagno, A., Lucchini, V., & Scorrano, G.: Thermodynamics of protonation of ketones and esters and energies of hydration of their conjugate acids, J. Phys. Chem., 95, 345–352, doi:10.1021/J100154A063 (1991).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Janini, G. M. & Quaddora, L. A.: Determination of activity coefficients of oxygenated hydrocarbons by liquid-liquid chromatography, J. Liq. Chromatogr., 9, 39–53, doi:10.1080/01483918608076621 (1986).
  • Ji, C. & Evans, E. M.: Using an internal standard method to determine Henry’s law constants, Environ. Toxicol. Chem., 26, 231–236, doi:10.1897/06-339R.1 (2007).
  • 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).
  • Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
  • 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).
  • 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).
  • O’Farrell, C. E. & Waghorne, W. E.: Henry’s law constants of organic compounds in water and n-octane at T = 293.2K, J. Chem. Eng. Data, 55, 1655–1658, doi:10.1021/JE900711H (2010).
  • 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).
  • Rathbun, R. E. & Tai, D. Y.: Volatilization of ketones from water, Water Air Soil Pollut., 17, 281–293, doi:10.1007/BF00283158 (1982).
  • 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).
  • 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).
  • Saylor, J. H., Stuckey, J. M., & Gross, P. M.: Solubility studies. V. the validity of Henry’s law for the calculation of vapor solubilities, J. Am. Chem. Soc., 60, 373–376, doi:10.1021/JA01269A041 (1938).
  • 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).
  • 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).
  • 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.
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.
38) Value at T = 303 K.
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.
186) Experimental value, extracted from HENRYWIN.
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.
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.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
275) Value from the test dataset.
299) Value given here as quoted by Staudinger and Roberts (1996).
414) Value given here as quoted by Mackay et al. (1995).
475) Calculated under the assumption that ∆G and ∆H are based on [mol L−1] and [atm] as the standard states.
481) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 6 % difference.

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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