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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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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 Please do not cite the old paper anymore.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) → 1,1,1-trichloroethane

FORMULA:CH3CCl3
TRIVIAL NAME: methylchloroform; MCF
CAS RN:71-55-6
STRUCTURE
(FROM NIST):
InChIKey:UOCLXMDMGBRAIB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.0×10−4 3800 Schwardt et al. (2021) L 1)
6.0×10−4 3700 Burkholder et al. (2019) L
4.2×10−4 4200 Burkholder et al. (2019) L 71)
6.0×10−4 3700 Burkholder et al. (2015) L
4.2×10−4 4200 Burkholder et al. (2015) L 71)
5.8×10−4 4100 Brockbank (2013) L 1)
6.0×10−4 3700 Warneck (2007) L
6.2×10−4 3900 Fogg and Sangster (2003) L
5.9×10−4 4000 Staudinger and Roberts (2001) L
5.8×10−4 3900 Staudinger and Roberts (1996) L
3.6×10−4 Mackay and Shiu (1981) L
6.9×10−4 4000 Hiatt (2013) M
5.4×10−4 4100 Chen et al. (2012) M
6.2×10−4 3500 Vane and Giroux (2000) M
7.1×10−4 Chiang et al. (1998) M 12)
7.9×10−4 Hovorka and Dohnal (1997) M 12)
6.7×10−4 1900 Kondoh and Nakajima (1997) M
4.8×10−4 Turner et al. (1996) M
6.7×10−4 4100 Dewulf et al. (1995) M
5.5×10−4 2500 Robbins et al. (1993) M 669)
5.3×10−4 Hoff et al. (1993) M
5.9×10−4 3100 Hansen et al. (1993) M 282)
5.7×10−4 Li et al. (1993) M
6.0×10−4 3300 Wright et al. (1992) M 670)
6.3×10−4 3700 Tse et al. (1992) M
7.9×10−4 1300 Kolb et al. (1992) M 278)
5.1×10−4 5200 Bissonette et al. (1990) M
3.2×10−4 Guitart et al. (1989) M 14)
5.7×10−4 3400 Ashworth et al. (1988) M 279)
5.9×10−4 4100 Gossett (1987) M
5.8×10−4 4100 Munz and Roberts (1987) M
6.3×10−4 Yurteri et al. (1987) M 12)
5.7×10−4 4200 Gossett et al. (1985) M
5.9×10−4 4300 Lincoff and Gossett (1984) M
7.6×10−4 3200 Hunter-Smith et al. (1983) M 660)
4.9×10−4 4400 Leighton and Calo (1981) M
2.7×10−4 7000 Ervin et al. (1980) M
2.0×10−3 Warner et al. (1980) M
3.6×10−4 Sato and Nakajima (1979b) M 14)
2.9×10−4 Pearson and McConnell (1975) M 12) 651)
5.9×10−4 Mackay et al. (2006b) V
6.8×10−4 Mackay et al. (1993) V
7.0×10−4 4700 McLinden (1989) V
2.4×10−3 Warner et al. (1980) V
3.4×10−4 Dilling (1977) V 653)
4.0×10−4 Dilling (1977) V 12)
1.1×10−3 Dilling (1977) V 154)
6.1×10−4 Hine and Mookerjee (1975) V
5.9×10−4 Dilling et al. (1975) V
4.5×10−4 Yaws (2003) X 238)
5.8×10−4 4000 Barr and Newsham (1987) X 299)
2.2×10−3 1700 Goldstein (1982) X 299)
3.1×10−4 Ryan et al. (1988) C
2.0×10−3 Shen (1982) C
2.3×10−4 Wang et al. (2017) Q 81) 239)
7.6×10−4 Wang et al. (2017) Q 81) 240)
2.0×10−3 Wang et al. (2017) Q 81) 241)
2.6×10−3 Gharagheizi et al. (2012) Q
1.6×10−3 Raventos-Duran et al. (2010) Q 243) 244)
7.8×10−4 Raventos-Duran et al. (2010) Q 245)
2.5×10−3 Raventos-Duran et al. (2010) Q 246)
4.9×10−4 Gharagheizi et al. (2010) Q 247)
9.0×10−4 Hilal et al. (2008) Q
1.3×10−3 Modarresi et al. (2007) Q 68)
3700 Kühne et al. (2005) Q
6.1×10−4 Yaffe et al. (2003) Q 249) 250)
7.9×10−4 English and Carroll (2001) Q 231) 261)
5.4×10−4 Katritzky et al. (1998) Q
2.3×10−3 Nirmalakhandan and Speece (1988) Q
1.6×10−3 Arbuckle (1983) Q
5.7×10−4 Mackay et al. (2006b) ?
3700 Kühne et al. (2005) ?
4.6×10−4 Yaws (1999) ? 21)
3.8×10−4 Abraham and Weathersby (1994) ? 21)
5.7×10−4 Mackay et al. (1993) ?
5.6×10−4 Abraham et al. (1990) ?
1.6×10−3 Chiou et al. (1980) ? 80)

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.
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.
71) Solubility in sea water.
80) Value at T = 297 K.
81) Value at T = 288 K.
154) Value at T = 275 K.
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.
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.
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.
261) Value from the validation dataset.
278) Extrapolated from data measured between 40 °C and 80 °C.
279) Data are taken from the report by Howe et al. (1987).
282) The same data were also published in Hansen et al. (1995).
299) Value given here as quoted by Staudinger and Roberts (1996).
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.
660) Probably an interpolation of the data from Balls (1980).
669) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( 313.50875 −12121.71831/T −49.20602 ln(T)) mol m−3 Pa−1, with T in K.
670) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( 255.46482 −8896.18926/T −40.90189 ln(T)) mol m−3 Pa−1, with T in K.

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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