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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

Notes

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 Please do not cite the old paper anymore.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

FORMULA:C2HCl3
TRIVIAL NAME: trichloroethylene
CAS RN:79-01-6
STRUCTURE
(FROM NIST):
InChIKey:XSTXAVWGXDQKEL-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.1×10−3 4100 Schwardt et al. (2021) L 1)
1.1×10−3 4300 Burkholder et al. (2019) L
8.6×10−4 4200 Burkholder et al. (2019) L 71)
1.1×10−3 4300 Burkholder et al. (2015) L
8.6×10−4 4200 Burkholder et al. (2015) L 71)
1.0×10−3 4200 Brockbank (2013) L 1)
1.1×10−3 4300 Warneck (2007) L
1.0×10−3 4300 Fogg and Sangster (2003) L
1.0×10−3 4600 Staudinger and Roberts (2001) L
9.9×10−4 4600 Staudinger and Roberts (1996) L
6.6×10−4 Steward et al. (1973) L 14)
1.1×10−3 4100 Allott et al. (1973) L
1.0×10−3 4200 Schwardt et al. (2021) M 694)
1.2×10−3 4700 Hiatt (2013) M
1.6×10−3 2800 Zhang et al. (2013) M 326)
1.3×10−3 Zhang et al. (2013) M 327)
1.0×10−3 3900 Chen et al. (2012) M
9.4×10−4 Helburn et al. (2008) M
1.0×10−3 3900 Shimotori and Arnold (2003) M
9.5×10−4 4300 Görgényi et al. (2002) M 695)
1.2×10−3 3600 Bierwagen and Keller (2001) M
7.6×10−4 4900 Moore (2000) M 71)
1.0×10−3 David et al. (2000) M 73)
1.1×10−3 3900 Vane and Giroux (2000) M
1.1×10−3 4800 Knauss et al. (2000) M 696)
9.5×10−4 4900 Dewulf et al. (1999) M
9.5×10−4 Ryu and Park (1999) M
9.3×10−4 3700 Heron et al. (1998) M
1.1×10−3 Chiang et al. (1998) M 12)
1.4×10−3 Peng and Wan (1998) M
8.7×10−4 4000 Peng and Wan (1998) M 71)
1.1×10−3 3800 Peng and Wan (1997) M
1.3×10−3 Hovorka and Dohnal (1997) M 12)
1.1×10−3 2200 Kondoh and Nakajima (1997) M
8.8×10−4 3600 Park et al. (1997) M
8.5×10−4 Turner et al. (1996) M
8.3×10−4 Ramachandran et al. (1996) M
1.2×10−3 3900 Dewulf et al. (1995) M
1.3×10−3 Nielsen et al. (1994) M
9.5×10−4 5000 Khalfaoui and Newsham (1994b) M 697)
9.4×10−4 3100 Robbins et al. (1993) M 698)
1.1×10−3 Hoff et al. (1993) M
1.0×10−3 Li et al. (1993) M
1.1×10−3 3700 Wright et al. (1992) M 699)
1.1×10−3 4200 Tse et al. (1992) M
9.7×10−4 4900 Cooling et al. (1992) M 700)
1.3×10−3 5200 Tancrède and Yanagisawa (1990) M
1.0×10−3 5200 Bissonette et al. (1990) M
9.7×10−4 2000 Lamarche and Droste (1989) M 347)
5.5×10−4 Guitart et al. (1989) M 14)
9.5×10−4 3700 Ashworth et al. (1988) M 279)
1.0×10−3 4800 Gossett (1987) M
9.6×10−4 4700 Munz and Roberts (1987) M
9.8×10−4 Hellmann (1987) M 88)
9.4×10−4 Yurteri et al. (1987) M 12)
9.0×10−4 5400 Schoene and Steinhanses (1985) M
1.1×10−3 4300 Gossett et al. (1985) M
1.0×10−3 Garbarini and Lion (1985) M
9.7×10−4 4900 Lincoff and Gossett (1984) M
1.0×10−3 4600 Leighton and Calo (1981) M
7.4×10−4 4800 Ervin et al. (1980) M
8.4×10−4 Warner et al. (1980) M
5.0×10−4 Sato and Nakajima (1979b) M 14)
1.1×10−3 Pearson and McConnell (1975) M 12) 651)
8.5×10−4 Mackay et al. (2006b) V
9.9×10−4 Park et al. (1997) V
8.4×10−4 Mackay et al. (1993) V
1.1×10−3 Hwang et al. (1992) V
8.1×10−4 Mackay and Shiu (1981) V
8.4×10−4 Warner et al. (1980) V
8.2×10−4 Dilling (1977) V 653)
1.0×10−3 Dilling (1977) V 12)
2.4×10−3 Dilling (1977) V 154)
8.4×10−4 Hine and Mookerjee (1975) V
8.4×10−4 Dilling et al. (1975) V
8.6×10−4 Yaws (2003) X 259)
8.5×10−4 Yaws (2003) X 238)
8.8×10−4 1600 Goldstein (1982) X 299)
1.1×10−3 Ryan et al. (1988) C
8.4×10−4 Shen (1982) C
6.2×10−4 Dupeux et al. (2022) Q 260)
2.2×10−3 Keshavarz et al. (2022) Q
2.9×10−3 Duchowicz et al. (2020) Q 185)
2.9×10−3 Wang et al. (2017) Q 81) 239)
2.2×10−4 Wang et al. (2017) Q 81) 240)
6.9×10−4 Wang et al. (2017) Q 81) 241)
8.4×10−4 Li et al. (2014) Q 242)
5.5×10−3 Gharagheizi et al. (2012) Q
2.5×10−4 Raventos-Duran et al. (2010) Q 244) 272)
2.0×10−4 Raventos-Duran et al. (2010) Q 245)
3.9×10−4 Raventos-Duran et al. (2010) Q 246)
8.7×10−4 Gharagheizi et al. (2010) Q 247)
3.0×10−4 Hilal et al. (2008) Q
1.8×10−3 Modarresi et al. (2007) Q 68)
3600 Kühne et al. (2005) Q
1.1×10−3 Yaffe et al. (2003) Q 249) 250)
1.1×10−3 English and Carroll (2001) Q 231) 275)
4.0×10−4 Katritzky et al. (1998) Q
8.4×10−3 Nirmalakhandan and Speece (1988) Q
1.0×10−3 Duchowicz et al. (2020) ? 21) 186)
9.7×10−4 Mackay et al. (2006b) ?
4200 Kühne et al. (2005) ?
8.5×10−4 Yaws (1999) ? 21)
5.2×10−4 Abraham and Weathersby (1994) ? 21)
9.7×10−4 Mackay et al. (1993) ?
8.4×10−4 Yaws and Yang (1992) ? 21)
8.4×10−4 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.
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.
73) Value at T = 296 K.
81) Value at T = 288 K.
88) Value at T = 295 K.
154) Value at T = 275 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.
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.
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.
272) Value from the validation dataset.
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).
326) Using the theoretical initial concentration (H0); see Zhang et al. (2013) for details.
327) Average of all duplicates (H1); see Zhang et al. (2013) for details.
347) The temperature dependence is recalculated using the data in Table 4 of Lamarche and Droste (1989) and not taken from their Table 5.
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.
694) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( −265.05147 +15058.79780/T +36.44507 ln(T)) mol m−3 Pa−1, with T in K.
695) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −480.92432 +24776.46284/T +68.60174 ln(T)) mol m−3 Pa−1, with T in K.
696) The data from Knauss et al. (2000) were fitted to the three-parameter equation: Hscp= exp( −389.28726 +21123.08804/T +54.69871 ln(T)) mol m−3 Pa−1, with T in K.
697) The data from Khalfaoui and Newsham (1994b) were fitted to the three-parameter equation: Hscp= exp( −511.93773 +26713.30359/T +72.90551 ln(T)) mol m−3 Pa−1, with T in K.
698) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( 176.56015 −5511.47473/T −28.96682 ln(T)) mol m−3 Pa−1, with T in K.
699) The data from Wright et al. (1992) were fitted to the three-parameter equation: Hscp= exp( 681.41357 −27448.54898/T −104.63745 ln(T)) mol m−3 Pa−1, with T in K.
700) The data from Cooling et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −574.03630 +29404.80442/T +82.22224 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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