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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 Please do not cite the old paper anymore.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 ConstantsOrganic species with oxygen (O)Alcohols (ROH) → methanol

FORMULA:CH3OH
CAS RN:67-56-1
STRUCTURE
(FROM NIST):
InChIKey:OKKJLVBELUTLKV-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.0 5500 Burkholder et al. (2019) L 1)
2.0 5500 Burkholder et al. (2015) L 1)
2.0 5400 Brockbank (2013) L 1)
2.0 5600 Sander et al. (2011) L 1) 389)
2.1 5300 Warneck (2006) L
2.2 5200 Sander et al. (2006) L
2.0 5500 Dohnal et al. (2006) L 1)
1.7 4500 Fogg and Sangster (2003) L
2.1 5400 Plyasunov and Shock (2000) L
3.6×10−2 St-Pierre et al. (2014) M 174)
2.2 5300 O’Farrell and Waghorne (2010) M
2.1 Vitenberg and Dobryakov (2008) M
7.8×10−1 Helburn et al. (2008) M
2.2 5300 Lin and Chou (2006) M
2.0 5600 Teja et al. (2001) M 11) 340)
2.6 5900 Zhu et al. (2000) M
2.0 5500 Gupta et al. (2000) M
1.6 Altschuh et al. (1999) M
2.1 Merk and Riederer (1997) M
1.3 Kaneko et al. (1994) M 14)
2.2 Li and Carr (1993) M
2.6 3900 Pividal et al. (1992) M
2.2 5200 Snider and Dawson (1985) M
2.0 Richon et al. (1985) M
1.3×101 Mazza (1980) M
2.2 Rytting et al. (1978) M
2.3 Burnett (1963) M
2.3 Butler et al. (1935) M 390)
7.6×10−2 Abraham and Acree (2007) V
1.8 6200 Fukuchi et al. (2002) V
1.9 Hwang et al. (1992) V
2.8 Riederer (1990) V
5400 Abraham (1984) V
2.2 5700 Glew and Moelwyn-Hughes (1953) R
2.1 5400 Plyasunov et al. (2001) T
1.5 Yaws (2003) X 259)
1.5 Yaws (2003) X 238)
1.6 5600 Schaffer and Daubert (1969) X 299)
2.2 Gaffney and Senum (1984) X 391)
2.1 Timmermans (1960) X 392)
1.6 Dupeux et al. (2022) Q 260)
2.1 Hayer et al. (2022) Q 20)
5.0×10−1 Keshavarz et al. (2022) Q
2.8 Duchowicz et al. (2020) Q 185)
3.4×10−1 Wang et al. (2017) Q 81) 239)
2.1 Wang et al. (2017) Q 81) 240)
6.6 Wang et al. (2017) Q 81) 241)
2.1 Li et al. (2014) Q 242)
2.0 Raventos-Duran et al. (2010) Q 243) 244)
9.9×10−1 Raventos-Duran et al. (2010) Q 245)
2.5 Raventos-Duran et al. (2010) Q 246)
2.6×10−1 Gharagheizi et al. (2010) Q 247)
2.0 Hilal et al. (2008) Q
2.9 Modarresi et al. (2007) Q 68)
6200 Kühne et al. (2005) Q
2.2 Yaffe et al. (2003) Q 249) 250)
1.1 Yao et al. (2002) Q 230) 268)
2.6 English and Carroll (2001) Q 231) 232)
1.6 Katritzky et al. (1998) Q
1.5 Yaws et al. (1997) Q
2.0 Suzuki et al. (1992) Q 233)
1.8 Nirmalakhandan and Speece (1988) Q
2.4 Taft et al. (1985) Q
2.2 Duchowicz et al. (2020) ? 21) 186)
5000 Kühne et al. (2005) ?
1.9 Yaws (1999) ? 21)
1.1 Abraham and Weathersby (1994) ? 21)
1.4 Yaws and Yang (1992) ? 21)
2.2 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.
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.
174) Value at T = 353 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.
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.
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.
268) Value from the test set.
299) Value given here as quoted by Staudinger and Roberts (1996).
340) Values for salt solutions are also available from this reference.
389) The H298 and A, B, C data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 92 % difference.
390) This paper supersedes earlier work with more concentrated solutions (Butler et al., 1933).
391) Value given here as quoted by Gaffney et al. (1987).
392) Value given here as quoted by Hine and Weimar (1965).

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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