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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

Notes

References

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Contact, Imprint, Acknowledgements

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 Please do not cite the old paper anymore.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) → butanone

FORMULA:C2H5COCH3
TRIVIAL NAME: methyl ethyl ketone; MEK
CAS RN:78-93-3
STRUCTURE
(FROM NIST):
InChIKey:ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8×10−1 5700 Burkholder et al. (2019) L
1.8×10−1 5700 Burkholder et al. (2015) L
1.8×10−1 5600 Brockbank (2013) L 1)
1.8×10−1 5700 Sander et al. (2011) L
1.8×10−1 5700 Sander et al. (2006) L
1.9×10−1 4600 Fogg and Sangster (2003) L
1.8×10−1 5400 Staudinger and Roberts (2001) L
1.8×10−1 5500 Plyasunov and Shock (2001) L
2.0×10−1 5000 Staudinger and Roberts (1996) L
1.0×10−1 Kim and Kim (2014) M
9.5×10−2 Helburn et al. (2008) M
2.1×10−1 5200 Ji and Evans (2007) M
1.5×10−1 4400 Falabella et al. (2006) M 11) 340)
2.7×10−2 12000 Strekowski and George (2005) M
1.7×10−1 Straver and de Loos (2005) M
1.5×10−1 4500 Chai et al. (2005) M 11)
Cheng et al. (2004) M 330)
Cheng et al. (2003) M 330)
1.1×10−1 Karl et al. (2003) M
1.3×10−1 4300 Hovorka et al. (2002) M 11)
9.9×10−2 van Ruth et al. (2002) M 14)
1.0×10−1 van Ruth and Villeneuve (2002) M 14) 363)
9.0×10−2 van Ruth et al. (2001) M 14)
1.6×10−1 Kim et al. (2000) M
1.6×10−1 Welke et al. (1998) M
1.9×10−1 Chaintreau et al. (1995) M
1.4×10−1 4700 Ettre et al. (1993) M 11)
1.9×10−1 5000 Zhou and Mopper (1990) M 458)
6.8×10−2 -5100 Ashworth et al. (1988) M 33) 279)
1.3×10−1 Hellmann (1987) M 88)
1.8×10−1 Park et al. (1987) M
1.7×10−1 5700 Snider and Dawson (1985) M
1.4×10−1 Hawthorne et al. (1985) M
1.2×10−1 Richon et al. (1985) M 38)
3.2×10−1 Ioffe et al. (1984) M 81)
1.0×10−1 Friant and Suffet (1979) M 38)
9.8×10−2 Sato and Nakajima (1979a) M 14)
1.8×10−1 Vitenberg et al. (1975) M
1.1×10−1 Vitenberg et al. (1974) M
1.9×10−1 Rohrschneider (1973) M
2.1×10−1 Buttery et al. (1969) M
1.1×10−2 Abraham and Acree (2007) V
2.8×10−1 Mackay et al. (2006c) V
2.8×10−1 Mackay et al. (1995) V
2.6×10−1 Hwang et al. (1992) V
8.6×10−2 3700 Djerki and Laub (1988) V
1.6×10−1 Rathbun and Tai (1982) V
7.1×10−2 Hine and Weimar (1965) R
2.1×10−1 5500 Bagno et al. (1991) T 475)
5500 Della Gatta et al. (1981) T
7.6×10−2 Yaws (2003) X 259)
7.6×10−2 Yaws (2003) X 238)
7.1×10−2 5800 Janini and Quaddora (1986) X 299)
2.3×10−1 Mackay et al. (1995) C
4.1×10−1 Harrison et al. (1993) C
1.9×10−1 Cabani et al. (1981) C
2.3×10−1 Dupeux et al. (2022) Q 260)
1.8×10−1 Hayer et al. (2022) Q 20)
1.6×10−1 Keshavarz et al. (2022) Q
3.2×10−2 Duchowicz et al. (2020) Q
5.1×10−2 Wang et al. (2017) Q 81) 239)
2.5×10−1 Wang et al. (2017) Q 81) 240)
3.6×10−1 Wang et al. (2017) Q 81) 241)
2.1×10−1 Li et al. (2014) Q 242)
2.1×10−2 Gharagheizi et al. (2012) Q
2.0×10−1 Raventos-Duran et al. (2010) Q 243) 244)
1.6×10−1 Raventos-Duran et al. (2010) Q 245)
1.6×10−1 Raventos-Duran et al. (2010) Q 246)
8.4×10−2 Gharagheizi et al. (2010) Q 247)
1.3×10−1 Hilal et al. (2008) Q
3.0×10−1 Modarresi et al. (2007) Q 68)
5900 Kühne et al. (2005) Q
1.7×10−1 Yaffe et al. (2003) Q 249) 250)
1.4×10−1 English and Carroll (2001) Q 231) 232)
3.0×10−2 Katritzky et al. (1998) Q
1.6×10−1 Nirmalakhandan et al. (1997) Q
1.5×10−1 Suzuki et al. (1992) Q 233)
1.7×10−1 Duchowicz et al. (2020) ? 21) 186)
1.0×10−1 Mackay et al. (2006c) ? 21)
5300 Kühne et al. (2005) ?
3.3×10−1 Yaws (1999) ? 21)
1.5×10−1 Yaws et al. (1998) ?
1.0×10−1 Abraham and Weathersby (1994) ? 21)
3.1×10−1 Betterton (1991) ?
2.1×10−1 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

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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.
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.
33) Fitting the temperature dependence dlnH/d(1/T) produced a low correlation coefficient (r2 < 0.9). The data should be treated with caution.
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.
88) Value at T = 295 K.
186) Experimental value, 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.
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.
242) Temperature is not specified.
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.
279) Data are taken from the report by Howe et al. (1987).
299) Value given here as quoted by Staudinger and Roberts (1996).
330) It was found that Hs changes with the concentration of the solution.
340) Values for salt solutions are also available from this reference.
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.
458) Data from Table 1 by Zhou and Mopper (1990) were used to redo the regression analysis. The data for acetone in their Table 2 are incorrect.
475) Calculated under the assumption that ∆G and ∆H are based on [mol L−1] and [atm] as the standard states.

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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