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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 Please do not cite the old paper anymore.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 chlorine (Cl) → Chlorocarbons (C, H, Cl) → trichloromethane

FORMULA:CHCl3
TRIVIAL NAME: chloroform
CAS RN:67-66-3
STRUCTURE
(FROM NIST):
InChIKey:HEDRZPFGACZZDS-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.7×10−3 4200 Schwardt et al. (2021) L 1)
2.6×10−3 4300 Burkholder et al. (2019) L
2.0×10−3 4400 Burkholder et al. (2019) L 71)
2.6×10−3 4300 Burkholder et al. (2015) L
2.0×10−3 4400 Burkholder et al. (2015) L 71)
2.3×10−3 4200 Brockbank (2013) L 1) 656)
2.5×10−3 4500 Sander et al. (2011) L
2.6×10−3 4300 Warneck (2007) L
2.5×10−3 4500 Sander et al. (2006) L
2.5×10−3 4500 Staudinger and Roberts (2001) L
2.5×10−3 4500 Staudinger and Roberts (1996) L
2.6×10−3 Mackay and Shiu (1981) L
1.6×10−3 Steward et al. (1973) L 14)
2.6×10−3 3900 Allott et al. (1973) L
2.8×10−3 4500 Hiatt (2013) M
2.5×10−3 3900 Chen et al. (2012) M
3.1×10−3 Ruiz-Bevia and Fernandez-Torres (2010) M
2.7×10−3 4500 Lutsyk et al. (2005) M
1.4×10−3 Zhang et al. (2002) M 14)
2.3×10−3 4200 Görgényi et al. (2002) M 657)
2.0×10−3 4600 Moore (2000) M 71)
2.4×10−3 David et al. (2000) M 73)
2.7×10−3 Ryu and Park (1999) M
3.0×10−3 Dohnal and Hovorka (1999) M 12)
3.0×10−3 Chiang et al. (1998) M 12)
3.4×10−3 Welke et al. (1998) M
3.2×10−3 Hovorka and Dohnal (1997) M 12)
2.7×10−3 3400 Kondoh and Nakajima (1997) M
2.6×10−3 3400 Park et al. (1997) M
2.2×10−3 4700 Turner et al. (1996) M
2.2×10−3 4200 Moore et al. (1995) M 71) 658)
2.6×10−3 4400 Dewulf et al. (1995) M
2.5×10−3 Hoff et al. (1993) M
2.4×10−3 Li et al. (1993) M
2.6×10−3 4000 Wright et al. (1992) M 659)
4.8×10−3 7300 Tancrède and Yanagisawa (1990) M
2.4×10−3 2000 Lamarche and Droste (1989) M 347)
2.1×10−3 Guitart et al. (1989) M 14)
2.3×10−3 5000 Ashworth et al. (1988) M 279)
2.7×10−3 4600 Gossett (1987) M
2.6×10−3 4300 Munz and Roberts (1987) M
2.9×10−3 Hellmann (1987) M 88)
3.3×10−3 Munz and Roberts (1986) M
2.5×10−3 4300 Gossett et al. (1985) M
2.5×10−3 5200 Nicholson et al. (1984) M
2.3×10−3 4200 Lincoff and Gossett (1984) M
2.0×10−3 3900 Hunter-Smith et al. (1983) M 71) 660)
2.5×10−3 4000 Leighton and Calo (1981) M
1.5×10−3 5600 Ervin et al. (1980) M
2.9×10−3 Warner et al. (1980) M
2.4×10−3 7200 Balls (1980) M
1.4×10−3 Sato and Nakajima (1979b) M 14)
3.5×10−3 Pearson and McConnell (1975) M 12) 651)
2.8×10−3 5100 Hartkopf and Karger (1973) M
1.6×10−3 Bachofen and Farhi (1971) M 14)
2.6×10−3 4600 Rex (1906) M
2.6×10−3 Mackay et al. (2006b) V
2.6×10−3 4400 Fogg and Sangster (2003) V
2.5×10−3 Park et al. (1997) V
2.6×10−3 Mackay et al. (1993) V
2.6×10−3 Hwang et al. (1992) V
5.5×10−3 McLachlan et al. (1990) V 375)
3.1×10−3 Warner et al. (1980) V
2.8×10−3 Smith and Bomberger (1980) V 24)
2.5×10−3 Dilling (1977) V 653)
9.0×10−3 Dilling (1977) V 154)
2.3×10−3 Hine and Mookerjee (1975) V
2.5×10−3 Dilling et al. (1975) V
2.2×10−3 4700 Winkler (1906) V
2.5×10−3 4100 Barr and Newsham (1987) X 299)
3.0×10−3 4400 Goldstein (1982) X 299)
2.4×10−3 Harrison et al. (1993) C
3.4×10−3 Harrison et al. (1993) C
3.4×10−3 Ryan et al. (1988) C
2.7×10−3 Nicholson et al. (1984) C
2.1×10−3 Nicholson et al. (1984) C 12)
2.9×10−3 Shen (1982) C
3.1×10−3 Dilling (1977) C
3.1×10−3 Dilling et al. (1975) C
2.6×10−3 Hayer et al. (2022) Q 20)
1.1×10−3 Wang et al. (2017) Q 81) 239)
4.3×10−3 Wang et al. (2017) Q 81) 240)
4.5×10−3 Wang et al. (2017) Q 81) 241)
3.7×10−3 Gharagheizi et al. (2012) Q
2.5×10−3 Raventos-Duran et al. (2010) Q 243) 244)
3.1×10−3 Raventos-Duran et al. (2010) Q 245)
3.1×10−3 Raventos-Duran et al. (2010) Q 246)
3.2×10−3 Hilal et al. (2008) Q
1.3×10−3 Modarresi et al. (2007) Q 68)
3300 Kühne et al. (2005) Q
4.1×10−3 Yao et al. (2002) Q 230)
1.0×10−3 English and Carroll (2001) Q 231) 275)
2.6×10−4 Katritzky et al. (1998) Q
3.9×10−3 Nirmalakhandan and Speece (1988) Q
2.3×10−3 Arbuckle (1983) Q
2.3×10−3 Mackay et al. (2006b) ?
4300 Kühne et al. (2005) ?
2.4×10−3 Yaws (1999) ? 21)
1.6×10−3 Abraham and Weathersby (1994) ? 21)
2.3×10−3 Mackay et al. (1993) ?
2.4×10−3 Yaws and Yang (1992) ? 21)
2.5×10−3 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.
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.
24) Value at "room temperature".
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.
73) Value at T = 296 K.
81) Value at T = 288 K.
88) Value at T = 295 K.
154) Value at T = 275 K.
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.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
275) Value from the test dataset.
279) Data are taken from the report by Howe et al. (1987).
299) Value given here as quoted by Staudinger and Roberts (1996).
347) The temperature dependence is recalculated using the data in Table 4 of Lamarche and Droste (1989) and not taken from their Table 5.
375) Value at T = 283 K.
651) The same data were also published in McConnell et al. (1975).
653) Values at different temperatures are from different sources. Thus a temperature dependence was not calculated.
656) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 7 % difference.
657) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −378.59438 +20174.67146/T +53.50889 ln(T)) mol m−3 Pa−1, with T in K.
658) The data from Moore et al. (1995) were fitted to the three-parameter equation: Hscp= exp( 32.52949 +1878.33965/T −7.88669 ln(T)) mol m−3 Pa−1, with T in K.
659) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −109.09283 +8000.75665/T +13.39152 ln(T)) mol m−3 Pa−1, with T in K.
660) Probably an interpolation of the data from Balls (1980).

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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