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 Please do not cite the old paper anymore.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

FORMULA:CH3COCH3
TRIVIAL NAME: acetone
CAS RN:67-64-1
STRUCTURE
(FROM NIST):
InChIKey:CSCPPACGZOOCGX-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.7×10−1 5500 Burkholder et al. (2019) L
2.7×10−1 5500 Burkholder et al. (2015) L
2.9×10−1 5300 Brockbank (2013) L 1) 478)
2.7×10−1 5500 Sander et al. (2011) L
3.3×10−1 5300 Poulain et al. (2010) L
2.8×10−1 5100 Sander et al. (2006) L
2.6×10−1 5700 Fogg and Sangster (2003) L
2.8×10−1 4800 Staudinger and Roberts (2001) L
2.7×10−1 5000 Plyasunov and Shock (2001) L
3.0×10−1 4600 Staudinger and Roberts (1996) L
2.9×10−1 5100 Poulain et al. (2010) M
3.3×10−1 4500 O’Farrell and Waghorne (2010) M
2.6×10−1 5400 Ji and Evans (2007) M
2.4×10−1 4200 Falabella et al. (2006) M 11) 340)
2.6×10−1 6400 Strekowski and George (2005) M
2.4×10−1 Straver and de Loos (2005) M
2.4×10−1 4300 Chai et al. (2005) M 11)
2.7×10−1 Nozière and Riemer (2003) M 80)
1.0×10−1 Ayuttaya et al. (2001) M 342)
9.4×10−4 Ayuttaya et al. (2001) M 343)
5.3×10−1 Ayuttaya et al. (2001) M 344)
9.6×10−2 Welke et al. (1998) M
2.7×10−1 5300 Benkelberg et al. (1995) M
2.7×10−1 Hoff et al. (1993) M
1.7×10−1 Yu (1992) M 12)
3.2×10−1 5800 Betterton (1991) M
3.5×10−1 3800 Zhou and Mopper (1990) M 458)
1.2×10−1 Guitart et al. (1989) M 14)
1.4×10−1 Hellmann (1987) M 88)
2.5×10−1 4800 Snider and Dawson (1985) M
3.2×10−1 5400 Schoene and Steinhanses (1985) M
1.9×10−1 Richon et al. (1985) M 38)
2.6×10−1 5100 Lichtenbelt and Schram (1985) M 479)
2.0×10−1 7800 Ioffe et al. (1984) M
1.5×10−1 Sato and Nakajima (1979a) M 14)
2.5×10−1 Vitenberg et al. (1975) M
2.5×10−1 Vitenberg et al. (1974) M
3.2×10−1 Vitenberg et al. (1974) M
2.5×10−1 Buttery et al. (1969) M
3.1×10−1 Nelson and Hoff (1968) M 298)
2.8×10−1 Burnett (1963) M
1.8×10−2 Abraham and Acree (2007) V
2.6×10−1 Hwang et al. (1992) V
3.1×10−2 3100 Djerki and Laub (1988) V
2.4×10−1 Rathbun and Tai (1982) V
3.1×10−2 Hine and Weimar (1965) R
3.0×10−1 Butler and Ramchandani (1935) R
2.5×10−1 4900 Bagno et al. (1991) T 475)
2.1×10−1 Yaws (2003) X 259)
2.2×10−1 5000 Schaffer and Daubert (1969) X 299)
3.0×10−2 3300 Janini and Quaddora (1986) X 299)
3.0×10−1 Gaffney and Senum (1984) X 391)
2.7×10−1 Cabani et al. (1981) C
6.1×10−1 Dupeux et al. (2022) Q 260)
2.6×10−1 Hayer et al. (2022) Q 20)
1.2×10−1 Keshavarz et al. (2022) Q
3.2×10−2 Duchowicz et al. (2020) Q
6.6×10−2 Wang et al. (2017) Q 81) 239)
4.3×10−1 Wang et al. (2017) Q 81) 240)
7.1×10−1 Wang et al. (2017) Q 81) 241)
2.5×10−1 Li et al. (2014) Q 242)
2.5×10−1 Raventos-Duran et al. (2010) Q 244) 272)
2.0×10−1 Raventos-Duran et al. (2010) Q 245)
2.0×10−1 Raventos-Duran et al. (2010) Q 246)
1.4×10−1 Hilal et al. (2008) Q
4.0×10−1 Modarresi et al. (2007) Q 68)
5500 Kühne et al. (2005) Q
2.5×10−1 Yaffe et al. (2003) Q 249) 250)
2.5×10−1 English and Carroll (2001) Q 231) 232)
2.4×10−2 Katritzky et al. (1998) Q
2.1×10−1 Nirmalakhandan et al. (1997) Q
1.9×10−1 Suzuki et al. (1992) Q 233)
2.5×10−1 Taft et al. (1985) Q
2.8×10−1 Duchowicz et al. (2020) ? 21) 186)
2.5×10−1 Mackay et al. (2006c) ? 21)
5100 Kühne et al. (2005) ?
1.5×10−1 Yaws (1999) ? 21)
1.8×10−1 Yaws et al. (1998) ?
1.6×10−1 Abraham and Weathersby (1994) ? 21)
2.3×10−1 Yaws and Yang (1992) ? 21)
2.5×10−1 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.
12) Value at T = 293 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.
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.
80) Value at T = 297 K.
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.
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.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
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.
272) Value from the validation dataset.
298) Value at T = 301 K.
299) Value given here as quoted by Staudinger and Roberts (1996).
340) Values for salt solutions are also available from this reference.
342) Value obtained by applying the EPICS method; see Ayuttaya et al. (2001) for details.
343) Value obtained by applying the static cell (linear form) method; see Ayuttaya et al. (2001) for details.
344) Value obtained by applying the direct phase concentration ratio method; see Ayuttaya et al. (2001) for details.
391) Value given here as quoted by Gaffney et al. (1987).
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.
478) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 5 % difference.
479) Calculated from the slope of yacP vs xac, using data from Table VIII in Lichtenbelt and Schram (1985).

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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