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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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References

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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 Please do not cite the old paper anymore.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 Constants → Organic species with chlorine (Cl) → Chlorocarbons (C, H, Cl) → tetrachloroethene

FORMULA:C2Cl4
TRIVIAL NAME: tetrachloroethylene
CAS RN:127-18-4
STRUCTURE
(FROM NIST):
InChIKey:CYTYCFOTNPOANT-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.7×10−4 4700 Schwardt et al. (2021) L 1)
5.5×10−4 4500 Burkholder et al. (2019) L
4.6×10−4 4400 Burkholder et al. (2019) L 71)
5.5×10−4 4500 Burkholder et al. (2015) L
4.6×10−4 4400 Burkholder et al. (2015) L 71)
5.6×10−4 4700 Brockbank (2013) L 1)
6.2×10−4 4500 Warneck (2007) L
6.0×10−4 4200 Fogg and Sangster (2003) L
5.9×10−4 4800 Staudinger and Roberts (2001) L
5.8×10−4 4800 Staudinger and Roberts (1996) L
4.3×10−4 Mackay and Shiu (1981) L
5.8×10−4 4500 Schwardt et al. (2021) M 701)
9.9×10−4 4600 Hiatt (2013) M
6.2×10−4 4200 Chen et al. (2012) M
5.8×10−4 4200 Shimotori and Arnold (2003) M
4.1×10−4 5300 Moore (2000) M 71)
6.0×10−4 4100 Vane and Giroux (2000) M
4.8×10−4 4400 Knauss et al. (2000) M 702)
5.3×10−4 Ryu and Park (1999) M
8.6×10−4 Dohnal and Hovorka (1999) M 12)
6.2×10−4 Chiang et al. (1998) M 12)
7.8×10−4 Peng and Wan (1998) M
4.7×10−4 4100 Peng and Wan (1998) M 71)
6.1×10−4 4200 Peng and Wan (1997) M
8.4×10−4 Hovorka and Dohnal (1997) M 12)
6.9×10−4 2200 Kondoh and Nakajima (1997) M
5.5×10−4 4200 Park et al. (1997) M
6.9×10−4 4800 Dewulf et al. (1995) M
5.8×10−4 5200 Robbins et al. (1993) M 703)
6.3×10−4 Hoff et al. (1993) M
6.3×10−4 Li et al. (1993) M
8.1×10−4 2100 Kolb et al. (1992) M 33) 278)
5.9×10−4 5500 Tancrède and Yanagisawa (1990) M
6.2×10−4 5300 Bissonette et al. (1990) M
5.4×10−4 4400 Ashworth et al. (1988) M 279)
5.6×10−4 4900 Gossett (1987) M
5.4×10−4 4400 Munz and Roberts (1987) M
7.7×10−4 Hellmann (1987) M 88)
7.5×10−4 Yurteri et al. (1987) M 12)
6.5×10−4 4600 Gossett et al. (1985) M
5.7×10−4 5100 Lincoff and Gossett (1984) M
6.1×10−4 4700 Leighton and Calo (1981) M
5.7×10−4 5200 Ervin et al. (1980) M
3.4×10−4 Warner et al. (1980) M
1.1×10−3 4300 Gossett (1980) M
1.7×10−4 Sato and Nakajima (1979b) M 14)
5.0×10−4 Pearson and McConnell (1975) M 12) 651)
3.7×10−4 Mackay et al. (2006b) V
3.4×10−4 Park et al. (1997) V
3.7×10−4 Mackay et al. (1993) V
3.6×10−4 Hwang et al. (1992) V
9.1×10−4 Addison et al. (1983) V
3.5×10−4 Warner et al. (1980) V
3.4×10−4 Dilling (1977) V 653)
4.0×10−4 Dilling (1977) V 12)
1.2×10−3 Dilling (1977) V 154)
3.7×10−4 Hine and Mookerjee (1975) V
9.8×10−4 Dilling et al. (1975) V
3.6×10−4 Yaws (2003) X 238)
3.6×10−4 1500 Goldstein (1982) X 299)
6.3×10−4 Ryan et al. (1988) C
3.4×10−4 Shen (1982) C
8.1×10−4 Dilling (1977) C
8.1×10−4 Dilling et al. (1975) C
4.4×10−3 Wang et al. (2017) Q 81) 239)
1.2×10−4 Wang et al. (2017) Q 81) 240)
2.5×10−4 Wang et al. (2017) Q 81) 241)
1.1×10−2 Gharagheizi et al. (2012) Q
3.9×10−4 Gharagheizi et al. (2010) Q 247)
1.7×10−4 Hilal et al. (2008) Q
1.2×10−3 Modarresi et al. (2007) Q 68)
3900 Kühne et al. (2005) Q
5.6×10−4 Yaffe et al. (2003) Q 249) 250)
3.1×10−4 English and Carroll (2001) Q 231) 232)
9.9×10−5 Katritzky et al. (1998) Q
8.8×10−4 Nirmalakhandan and Speece (1988) Q
5.8×10−4 Mackay et al. (2006b) ?
5100 Kühne et al. (2005) ?
3.7×10−4 Yaws (1999) ? 21)
1.7×10−4 Abraham and Weathersby (1994) ? 21)
5.8×10−4 Mackay et al. (1993) ?
3.7×10−4 Yaws and Yang (1992) ? 21)
3.4×10−4 Abraham et al. (1990) ?
2.9×10−3 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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  • Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
  • Knauss, K. G., Dibley, M. J., Leif, R. N., Mew, D. A., & Aines, R. D.: The aqueous solubility of trichloroethene (TCE) and tetrachloroethene (PCE) as a function of temperature, Appl. Geochem., 15, 501–512, doi:10.1016/S0883-2927(99)00058-X (2000).
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  • Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
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  • Lincoff, A. H. & Gossett, J. M.: The determination of Henry’s law constant for volatile organics by equilibrium partitioning in closed systems, in: Gas transfer at water surfaces, edited by Brutsaert, W. & Jirka, G. H., pp. 17–25, D. Reidel Publishing Company, Dordrecht-Holland, doi:10.1007/978-94-017-1660-4_2 (1984).
  • Mackay, D. & Shiu, W. Y.: A critical review of Henry’s law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175–1199, doi:10.1063/1.555654 (1981).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006b).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
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  • Park, S.-J., Han, S.-D., & Ryu, S.-A.: Measurement of air/water partition coefficient (Henry’s law constant) by using EPICS method and their relationship with vapor pressure and water solubility, J. Korean Inst. Chem. Eng., 35, 915–920 (1997).
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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.
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.
71) Solubility in sea water.
80) Value at T = 297 K.
81) Value at T = 288 K.
88) Value at T = 295 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.
232) Value from the training dataset.
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.
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.
278) Extrapolated from data measured between 40 °C and 80 °C.
279) Data are taken from the report by Howe et al. (1987).
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.
701) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( −330.94781 +18207.73829/T +46.05991 ln(T)) mol m−3 Pa−1, with T in K.
702) The data from Knauss et al. (2000) were fitted to the three-parameter equation: Hscp= exp( −281.09217 +15955.08953/T +38.60107 ln(T)) mol m−3 Pa−1, with T in K.
703) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( −1145.60543 +55089.35358/T +167.32916 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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