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 Please do not cite the old paper anymore.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

FORMULA:C6H5Cl
CAS RN:108-90-7
STRUCTURE
(FROM NIST):
InChIKey:MVPPADPHJFYWMZ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.4×10−3 3700 Schwardt et al. (2021) L 1) 708)
2.6×10−3 3600 Brockbank (2013) L 1)
2.7×10−3 3800 Staudinger and Roberts (2001) L
2.7×10−3 3800 Staudinger and Roberts (1996) L
2.9×10−3 Mackay and Shiu (1981) L
2.0×10−3 3800 Schwardt et al. (2021) M 709)
3.7×10−3 4400 Hiatt (2013) M
1.7×10−3 1300 Lau et al. (2010) M 11) 33)
2.4×10−3 Li et al. (2008) M
1.5×10−3 2300 Lei et al. (2004) M 329)
2.5×10−3 4300 Dewulf et al. (1999) M
1.9×10−3 Ryu and Park (1999) M
3.6×10−3 Dohnal and Hovorka (1999) M 12)
3.4×10−3 de Wolf and Lieder (1998) M 88)
2.7×10−3 Welke et al. (1998) M
3.2×10−3 Shiu and Mackay (1997) M
3.5×10−3 Hovorka and Dohnal (1997) M 12)
3.0×10−3 3600 Kondoh and Nakajima (1997) M
1.9×10−3 1700 Park et al. (1997) M
2.9×10−3 Ramachandran et al. (1996) M
3.0×10−3 2900 Khalfaoui and Newsham (1994b) M 710)
2.6×10−3 Hoff et al. (1993) M
3.1×10−3 2900 Ettre et al. (1993) M 11)
2.5×10−3 Li and Carr (1993) M
3.0×10−3 3100 Cooling et al. (1992) M 711)
2.4×10−3 4700 Bissonette et al. (1990) M
2.5×10−3 2700 Ashworth et al. (1988) M 279)
2.9×10−3 Hellmann (1987) M 88)
3.1×10−3 Yurteri et al. (1987) M 12)
3.2×10−3 Mackay and Shiu (1981) M
3.0×10−3 3500 Leighton and Calo (1981) M
2.9×10−3 4200 Ervin et al. (1980) M
2.5×10−3 Warner et al. (1980) M
2.6×10−3 Mackay et al. (1979) M
1.6×10−3 Sato and Nakajima (1979b) M 14)
2.8×10−3 4900 Hartkopf and Karger (1973) M
2.7×10−3 Mackay et al. (2006b) V
2.9×10−3 2400 Fogg and Sangster (2003) V
2.7×10−3 Shiu and Mackay (1997) V
2.8×10−3 Park et al. (1997) V
2.9×10−3 Lide and Frederikse (1995) V
2.7×10−3 Mackay et al. (1993) V
2.7×10−3 Mackay et al. (1992a) V
2.5×10−3 Hwang et al. (1992) V
2.7×10−3 Bobra et al. (1985) V
2.7×10−3 Yoshida et al. (1983) V
2.7×10−3 Cabani et al. (1981) V
2.7×10−3 Warner et al. (1980) V
2.2×10−3 Hine and Mookerjee (1975) V
2.7×10−3 Mackay et al. (1979) T
2.2×10−3 Yaws (2003) X 238)
2.5×10−3 2100 Goldstein (1982) X 299)
2.7×10−3 Schüürmann (2000) C 21)
2.7×10−3 Ryan et al. (1988) C
2.5×10−3 Shen (1982) C
2.4×10−2 Hayer et al. (2022) Q 20)
7.4×10−3 Keshavarz et al. (2022) Q
8.6×10−3 Duchowicz et al. (2020) Q
1.5×10−2 Gharagheizi et al. (2012) Q
4.9×10−3 Raventos-Duran et al. (2010) Q 244) 272)
3.1×10−3 Raventos-Duran et al. (2010) Q 245)
2.5×10−3 Raventos-Duran et al. (2010) Q 246)
1.5×10−3 Gharagheizi et al. (2010) Q 247)
4.0×10−3 Hilal et al. (2008) Q
8.6×10−3 Modarresi et al. (2007) Q 68)
4000 Kühne et al. (2005) Q
2.9×10−3 Yaffe et al. (2003) Q 249) 250)
2.8×10−3 Delgado and Alderete (2002) Q
3.6×10−3 Yao et al. (2002) Q 230)
4.0×10−3 English and Carroll (2001) Q 231) 232)
1.7×10−3 Katritzky et al. (1998) Q
1.5×10−3 Myrdal and Yalkowsky (1994) Q
2.2×10−3 Suzuki et al. (1992) Q 233)
4.2×10−3 Nirmalakhandan and Speece (1988) Q
1.8×10−3 Arbuckle (1983) Q
3.2×10−3 Duchowicz et al. (2020) ? 21) 186)
4000 Kühne et al. (2005) ?
2.2×10−3 Yaws (1999) ? 21)
1.6×10−3 Abraham and Weathersby (1994) ? 21)
2.6×10−3 Mackay et al. (1993) ?
2.2×10−3 Yaws and Yang (1992) ? 21)
2.8×10−3 Abraham et al. (1990) ?
3.8×10−3 Mackay and Yeun (1983) ?

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.
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.
33) Fitting the temperature dependence dlnH/d(1/T) produced a low correlation coefficient (r2 < 0.9). The data should be treated with caution.
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.
88) Value at T = 295 K.
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).
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.
272) Value from the validation dataset.
279) Data are taken from the report by Howe et al. (1987).
299) Value given here as quoted by Staudinger and Roberts (1996).
329) Extrapolated from data above 298 K.
708) The regression parameters for chlorobenzene in Table 1 of Schwardt et al. (2021) are wrong. Corrected values from Schwardt et al. (2022) are used here.
709) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( −266.69788 +14811.78372/T +37.00246 ln(T)) mol m−3 Pa−1, with T in K.
710) The data from Khalfaoui and Newsham (1994b) were fitted to the three-parameter equation: Hscp= exp( −757.46460 +35956.18738/T +110.75693 ln(T)) mol m−3 Pa−1, with T in K.
711) The data from Cooling et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −820.00716 +38880.20610/T +120.01460 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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