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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 Please do not cite the old paper anymore.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 sulfur (S) → Sulfur (C, H, O, N, Cl, S) → dimethyl sulfide

FORMULA:CH3SCH3
TRIVIAL NAME: DMS
CAS RN:75-18-3
STRUCTURE
(FROM NIST):
InChIKey:QMMFVYPAHWMCMS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.3×10−3 3500 Burkholder et al. (2019) L
5.3×10−3 3500 Burkholder et al. (2015) L
5.4×10−3 3500 Brockbank (2013) L 1)
5.6×10−3 3500 Warneck and Williams (2012) L
5.3×10−3 3500 Sander et al. (2011) L
5.3×10−3 3500 Sander et al. (2006) L
5.3×10−3 3800 Plyasunova et al. (2004) L
5.2×10−3 3600 Fogg and Sangster (2003) L
5.3×10−3 3500 Staudinger and Roberts (2001) L
4.7×10−3 4700 Bruneel et al. (2016) M
4.6×10−3 Schuhfried et al. (2011) M
4.8×10−3 2800 Falabella (2007) M 11) 340)
5.2×10−3 3600 Coquelet and Richon (2005) M
5.5×10−3 3800 Iliuta and Larachi (2005a) M
4.9×10−3 Straver and de Loos (2005) M
6.4×10−3 4100 Barcellos da Rosa et al. (2003) M
4.9×10−3 Pollien et al. (2003) M
6.4×10−3 van Ruth et al. (2002) M 14)
7.2×10−3 van Ruth and Villeneuve (2002) M 14) 363)
4.7×10−3 3700 Gershenzon et al. (2001) M
4.9×10−3 van Ruth et al. (2001) M 14)
1.6×10−2 Marin et al. (1999) M
4.2×10−3 4300 Wong and Wang (1997) M
4.7×10−3 3100 De Bruyn et al. (1995b) M
5.7×10−3 2700 Tsuji et al. (1990) M 63)
5.5×10−3 3500 Dacey et al. (1984) M
5.6×10−3 4000 Przyjazny et al. (1983) M
6.1×10−3 Vitenberg et al. (1975) M 12)
1.6×10−3 Lovelock et al. (1972) M
Mackay et al. (2006d) V 560)
4.2×10−3 Marin et al. (1999) V
1.3×10−1 Mackay et al. (1995) V
5.4×10−3 Hine and Mookerjee (1975) V
5.5×10−3 Hine and Weimar (1965) V
7.0×10−3 Vitenberg et al. (1975) R 12)
6.0×10−3 3700 Bagno et al. (1991) T 475)
5.5×10−3 Yaws (2003) X 238)
6.1×10−3 Gaffney and Senum (1984) X 391)
4.4×10−3 Cline and Bates (1983) C 71)
2.3×10−3 Keshavarz et al. (2022) Q
1.7×10−1 Duchowicz et al. (2020) Q 185)
1.7×10−3 Wang et al. (2017) Q 81) 239)
1.7×10−2 Wang et al. (2017) Q 81) 240)
4.9×10−3 Wang et al. (2017) Q 81) 241)
1.9×10−3 Gharagheizi et al. (2012) Q
8.7×10−3 Gharagheizi et al. (2010) Q 247)
1.2×10−2 Hilal et al. (2008) Q
3.3×10−3 Modarresi et al. (2007) Q 68)
7.2×10−3 Hertel et al. (2007) Q 469)
3100 Kühne et al. (2005) Q
6.2×10−3 Yaffe et al. (2003) Q 249) 250)
4.8×10−3 English and Carroll (2001) Q 231) 232)
5.0×10−3 Marin et al. (1999) Q
3.1×10−3 Katritzky et al. (1998) Q
6.5×10−3 Nirmalakhandan et al. (1997) Q
7.9×10−4 Russell et al. (1992) Q 280)
6.4×10−3 Suzuki et al. (1992) Q 233)
6.1×10−3 Duchowicz et al. (2020) ? 21) 186)
3500 Kühne et al. (2005) ?
5.5×10−3 Yaws et al. (2003) ? 21)
4.9×10−3 Yaws (1999) ? 21)
1.7×10−3 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.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
63) Tsuji et al. (1990) provide effective Henry's law constants at several pH values. Here, only the value at pH = 5.8 is shown for the (acidic) S compounds and the value at pH = 8.6 for the alkaline N compounds.
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.
71) Solubility in sea water.
81) Value at T = 288 K.
185) Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
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.
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.
280) Value from the training set.
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.
391) Value given here as quoted by Gaffney et al. (1987).
469) Value at T = 372 K.
475) Calculated under the assumption that ∆G and ∆H are based on [mol L−1] and [atm] as the standard states.
560) Mackay et al. (2006d) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.

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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