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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 Please do not cite the old paper anymore.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) → 2,3-butanedione

FORMULA:CH3COCOCH3
TRIVIAL NAME: diacetyl; dimethylglyoxal
CAS RN:431-03-8
STRUCTURE
(FROM NIST):
InChIKey:QSJXEFYPDANLFS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
7.3×10−1 5700 Burkholder et al. (2019) L
7.3×10−1 5700 Burkholder et al. (2015) L
7.3×10−1 5700 Sander et al. (2011) L
1.4×10−1 4900 Wu et al. (2022b) M
4.2×10−1 7200 Wieland et al. (2015) M 488)
5.6×10−1 6700 Strekowski and George (2005) M
5.6×10−1 Straver and de Loos (2005) M
2.1×10−1 van Ruth et al. (2002) M 14)
2.0×10−1 van Ruth and Villeneuve (2002) M 14) 363)
2.0×10−1 van Ruth et al. (2001) M 14)
1.0 Marin et al. (1999) M
3.7×10−1 Roberts and Pollien (1997) M
9.1×10−1 Landy et al. (1995) M
7.3×10−1 5700 Betterton (1991) M
5.7×10−1 Snider and Dawson (1985) M
6.1×10−1 Marin et al. (1999) V
1.9 Gaffney and Senum (1984) X 448)
1.9 Gaffney and Senum (1984) X 391)
1.6×10−1 Keshavarz et al. (2022) Q
2.2 Duchowicz et al. (2020) Q 300)
3.6×101 Wang et al. (2017) Q 81) 239)
9.1 Wang et al. (2017) Q 81) 240)
1.9×10−1 Wang et al. (2017) Q 81) 241)
2.0×101 Raventos-Duran et al. (2010) Q 244) 272)
1.2×101 Raventos-Duran et al. (2010) Q 245)
4.9×101 Raventos-Duran et al. (2010) Q 246)
3.8 Hilal et al. (2008) Q
1.4×101 Modarresi et al. (2007) Q 68)
6500 Kühne et al. (2005) Q
7.1×10−1 Marin et al. (1999) Q
7.4×10−1 Duchowicz et al. (2020) ? 21) 186)
6000 Kühne et al. (2005) ?

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

  • Betterton, E. A.: The partitioning of ketones between the gas and aqueous phases, Atmos. Environ., 25A, 1473–1477, doi:10.1016/0960-1686(91)90006-S (1991).
  • 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).
  • 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).
  • Gaffney, J. S. & Senum, G. I.: Peroxides, peracids, aldehydes, and PANs and their links to natural and anthropogenic organic sources, in: Gas-Liquid Chemistry of Natural Waters, edited by Newman, L., pp. 5–1–5–7, NTIS TIC-4500, UC-11, BNL 51757 Brookhaven National Laboratory (1984).
  • 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).
  • 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).
  • Landy, P., Druaux, C., & A.Voilley: Retention of aroma compounds by proteins in aqueous solution, Food Chem., 54, 387–392, doi:10.1016/0308-8146(95)00069-U (1995).
  • Marin, M., Baek, I., & Taylor, A. J.: Volatile release from aqueous solutions under dynamic headspace dilution conditions, J. Agric. Food Chem., 47, 4750–4755, doi:10.1021/JF990470G (1999).
  • 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).
  • 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).
  • Roberts, D. D. & Pollien, P.: Analysis of aroma release during microwave heating, J. Agric. Food Chem., 45, 4388–4392, doi:10.1021/JF9702508 (1997).
  • 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).
  • Snider, J. R. & Dawson, G. A.: Tropospheric light alcohols, carbonyls, and acetonitrile: Concentrations in the southwestern United States and Henry’s law data, J. Geophys. Res., 90, 3797–3805, doi:10.1029/JD090ID02P03797 (1985).
  • 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).
  • Strekowski, R. S. & George, C.: Measurement of Henry’s law constants for acetone, 2-butanone, 2,3-butanedione and isobutyraldehyde using a horizontal flow reactor, J. Chem. Eng. Data, 50, 804–810, doi:10.1021/JE034137R (2005).
  • van Ruth, S. M. & Villeneuve, E.: Influence of β-lactoglobulin, pH and presence of other aroma compounds on the air/liquid partition coefficients of 20 aroma compounds varying in functional group and chain length, Food Chem., 79, 157–164, doi:10.1016/S0308-8146(02)00124-3 (2002).
  • van Ruth, S. M., Grossmann, I., Geary, M., & Delahunty, C. M.: Interactions between artificial saliva and 20 aroma compounds in water and oil model systems, J. Agric. Food Chem., 49, 2409–2413, doi:10.1021/JF001510F (2001).
  • van Ruth, S. M., de Vries, G., Geary, M., & Giannouli, P.: Influence of composition and structure of oil-in-water emulsions on retention of aroma compounds, J. Sci. Food Agric., 82, 1028–1035, doi:10.1002/JSFA.1137 (2002).
  • 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).
  • Wieland, F., Neff, A., Gloess, A. N., Poisson, L., Atlan, S., Larrain, D., Prêtre, D., Blank, I., & Yeretzian, C.: Temperature dependence of Henry’s law constants: An automated, high-throughput gas stripping cell design coupled to PTR-ToF-MS, Int. J. Mass Spectrom., 387, 69–77, doi:10.1016/J.IJMS.2015.07.015 (2015).
  • Wu, S., Kim, E., Vethanayagam, D., & Zhao, R.: Indoor partitioning and potential thirdhand exposure to carbonyl flavoring agents added in e-cigarettes and hookah tobacco, Environ. Sci. Processes Impacts, 24, 2294–2309, doi:10.1039/D2EM00365A (2022b).

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

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.
186) Experimental value, extracted from HENRYWIN.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
272) Value from the validation dataset.
300) Value from the test set for true external validation.
363) Effective Henry's law constants at several pH values are provided by van Ruth and Villeneuve (2002). Here, only the value at pH = 3 is shown.
391) Value given here as quoted by Gaffney et al. (1987).
448) Value given here as quoted by Hilal et al. (2008).
488) The data from Wieland et al. (2015) were fitted to the three-parameter equation: Hscp= exp( −74.84087 +9452.88617/T +7.41865 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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