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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 Please do not cite the old paper anymore.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 → Hydrocarbons (C, H) → Mononuclear aromatics → benzene

FORMULA:C6H6
CAS RN:71-43-2
STRUCTURE
(FROM NIST):
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8×10−3 3800 Schwardt et al. (2021) L 1)
1.8×10−3 3700 Brockbank (2013) L 1)
1.7×10−3 4200 Staudinger and Roberts (2001) L
1.8×10−3 3800 Plyasunov and Shock (2000) L
1.6×10−3 4100 Staudinger and Roberts (1996) L
1.8×10−3 Mackay and Shiu (1981) L
1.7×10−3 Kim and Kim (2014) M
1.8×10−3 3800 Hiatt (2013) M
2.7×10−3 1400 Zhang et al. (2013) M 326)
3.5×10−3 Zhang et al. (2013) M 327)
1.4×10−3 2400 Lau et al. (2010) M 11)
1.7×10−3 4200 Sieg et al. (2009) M 328)
1.8×10−3 Li et al. (2008) M
2.5×10−3 Lodge and Danso (2007) M
1.4×10−3 2200 Lei et al. (2004) M 329)
Cheng et al. (2003) M 330)
1.8×10−3 Karl et al. (2003) M 88)
1.8×10−3 4200 Bakierowska and Trzeszczyński (2003) M
1.7×10−3 3800 Görgényi et al. (2002) M 331)
1.9×10−3 3200 Bierwagen and Keller (2001) M
2.1×10−3 Kochetkov et al. (2001) M 298) 332)
1.7×10−3 Kochetkov et al. (2001) M 298) 333)
1.8×10−3 Miller and Stuart (2000) M 73)
3.7×10−3 Altschuh et al. (1999) M
1.7×10−3 Ryu and Park (1999) M
1.8×10−3 Dohnal and Hovorka (1999) M
1.8×10−3 Allen et al. (1998) M
2.2×10−3 Peng and Wan (1998) M
1.4×10−3 3300 Peng and Wan (1998) M 71)
2.2×10−3 de Wolf and Lieder (1998) M 88)
1.6×10−3 Welke et al. (1998) M
1.9×10−3 3200 Peng and Wan (1997) M
1.8×10−3 2700 Kondoh and Nakajima (1997) M
1.4×10−3 3300 Park et al. (1997) M
1.8×10−3 4200 Alaee et al. (1996) M
1.6×10−3 4300 Turner et al. (1996) M
2.1×10−3 3900 Dewulf et al. (1995) M
2.0×10−3 Nielsen et al. (1994) M
1.7×10−3 4100 Khalfaoui and Newsham (1994b) M 334)
1.8×10−3 3400 Robbins et al. (1993) M 335)
1.7×10−3 Hoff et al. (1993) M
1.8×10−3 2300 Ettre et al. (1993) M 11)
1.5×10−3 Hansen et al. (1993) M 336)
1.7×10−3 4000 Perlinger et al. (1993) M
1.7×10−3 Li and Carr (1993) M
1.8×10−3 Li et al. (1993) M
1.5×10−3 Zhang and Pawliszyn (1993) M
1.7×10−3 4300 Cooling et al. (1992) M 337)
1.8×10−3 Anderson (1992) M 73)
1.9×10−3 Yu (1992) M 12)
1.6×10−3 4300 Bissonette et al. (1990) M
2.0×10−3 Guitart et al. (1989) M 14)
1.8×10−3 3200 Ashworth et al. (1988) M 279)
1.7×10−3 Keeley et al. (1988) M
2.0×10−3 Hellmann (1987) M 88)
1.3×10−3 Yurteri et al. (1987) M 12)
1.8×10−3 3600 Tsonopoulos and Wilson (1983) M 1)
1.7×10−3 3900 Sanemasa et al. (1982) M
1.8×10−3 4000 Leighton and Calo (1981) M
1.7×10−3 3500 Sanemasa et al. (1981) M
1.2×10−3 5300 Ervin et al. (1980) M
1.8×10−3 Warner et al. (1980) M
1.8×10−3 Mackay et al. (1979) M
1.1×10−3 Sato and Nakajima (1979a) M 14)
1.6×10−3 3800 Tsibul’skii et al. (1979) M
1.8×10−3 4200 Green and Frank (1979) M
1.8×10−3 Vitenberg et al. (1975) M
1.2×10−3 Vitenberg et al. (1974) M 12)
1.7×10−3 4400 Brown and Wasik (1974) M
2.1×10−3 4500 Hartkopf and Karger (1973) M
1.6×10−3 4500 Wasik and Tsang (1970) M
1.5×10−3 Saylor et al. (1938) M 38)
3.5×10−4 Abraham and Acree (2007) V
1.8×10−3 Mackay et al. (2006a) V
1.8×10−3 Kochetkov et al. (2001) V
1.8×10−3 Shiu and Ma (2000) V
1.8×10−3 Shiu and Mackay (1997) V
1.8×10−3 Park et al. (1997) V
1.8×10−3 Mackay et al. (1992a) V
1.8×10−3 Hwang et al. (1992) V
1.8×10−3 Eastcott et al. (1988) V
1.8×10−3 3800 Abraham (1984) V
1.8×10−3 3600 Ben-Naim and Wilf (1980) V 1)
1.8×10−3 Warner et al. (1980) V
1.8×10−3 Hine and Mookerjee (1975) V
1.8×10−3 4100 Mackay and Leinonen (1975) V
1.7×10−3 3800 Wauchope and Haque (1972) V
1.7×10−3 3800 Wauchope and Haque (1972) V
2.0×10−3 McAuliffe (1966) V 24)
1.8×10−3 3800 Andon et al. (1954) V 338)
1.8×10−3 Bohon and Claussen (1951) V
1.8×10−3 3800 Plyasunov et al. (2001) T
1.8×10−3 Mackay et al. (1979) T
3800 Gill et al. (1976) T
2.7×10−3 Pierotti (1965) T
1.8×10−3 Yaws (2003) X 259)
1.8×10−3 Yaws (2003) X 238)
1.8×10−3 2200 Goldstein (1982) X 299)
1.8×10−3 Sieg et al. (2008) C
1.8×10−3 Schüürmann (2000) C 21)
1.8×10−3 Smith et al. (1993) C 12)
1.8×10−3 Ryan et al. (1988) C
1.8×10−3 Shen (1982) C
1.8×10−3 Dupeux et al. (2022) Q 260)
1.4×10−3 Hayer et al. (2022) Q 20)
7.2×10−4 Keshavarz et al. (2022) Q
6.0×10−3 Duchowicz et al. (2020) Q 300)
6.5×10−3 Wang et al. (2017) Q 81) 239)
1.3×10−3 Wang et al. (2017) Q 81) 240)
3.2×10−3 Wang et al. (2017) Q 81) 241)
1.8×10−3 Li et al. (2014) Q 242)
4.4×10−3 Gharagheizi et al. (2012) Q
2.0×10−3 Raventos-Duran et al. (2010) Q 243) 244)
1.6×10−3 Raventos-Duran et al. (2010) Q 245)
2.0×10−3 Raventos-Duran et al. (2010) Q 246)
1.2×10−3 Gharagheizi et al. (2010) Q 247)
1.7×10−3 Hilal et al. (2008) Q
2.2×10−3 Modarresi et al. (2007) Q 68)
4000 Kühne et al. (2005) Q
1.8×10−3 Yaffe et al. (2003) Q 249) 250)
7.4×10−4 Yao et al. (2002) Q 230)
2.2×10−3 English and Carroll (2001) Q 231) 232)
7.7×10−5 Katritzky et al. (1998) Q
2.1×10−3 Suzuki et al. (1992) Q 233)
2.2×10−3 Nirmalakhandan and Speece (1988) Q
1.8×10−3 Arbuckle (1983) Q
1.8×10−3 Duchowicz et al. (2020) ? 21) 186)
3700 Kühne et al. (2005) ?
1.8×10−3 Yaws (1999) ? 21)
1.1×10−3 Abraham and Weathersby (1994) ? 21)
1.8×10−3 Yaws and Yang (1992) ? 21)
1.8×10−3 Abraham et al. (1990) ?
2.2×10−3 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.
24) Value at "room temperature".
38) Value at T = 303 K.
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.
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).
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.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
279) Data are taken from the report by Howe et al. (1987).
298) Value at T = 301 K.
299) Value given here as quoted by Staudinger and Roberts (1996).
300) Value from the test set for true external validation.
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.
328) Sieg et al. (2009) also provide data for supercooled water. Here, only data above 0 °C were used to calculate the temperature dependence.
329) Extrapolated from data above 298 K.
330) It was found that Hs changes with the concentration of the solution.
331) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −346.88030 +18421.52810/T +48.91393 ln(T)) mol m−3 Pa−1, with T in K.
332) Value obtained by applying a modified batch air-stripping method, otherwise called the vapor entry loop (VEL) method; see Kochetkov et al. (2001) for details.
333) Value obtained by applying the static head space (HS) method; see Kochetkov et al. (2001) for details.
334) The data from Khalfaoui and Newsham (1994b) were fitted to the three-parameter equation: Hscp= exp( −129.36095 +8999.48627/T +16.29087 ln(T)) mol m−3 Pa−1, with T in K.
335) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( 189.41389 −5855.10843/T −30.90289 ln(T)) mol m−3 Pa−1, with T in K.
336) Value at T = 302 K.
337) The data from Cooling et al. (1992) were fitted to the three-parameter equation: Hscp= exp( −231.38331 +13640.47358/T +31.46504 ln(T)) mol m−3 Pa−1, with T in K.
338) Calculated using Gh and Hh from Table 2 in Andon et al. (1954). Note that the thermodynamic functions in that table are not based on their α in Table 1. Instead, the expression exp(−Gh/(RT)) yields the Henry's law constant Hsxp in the unit 1/atm.

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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