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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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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 Please do not cite the old paper anymore.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 → 1,4-dimethylbenzene

FORMULA:C6H4(CH3)2
TRIVIAL NAME: p-xylene
CAS RN:106-42-3
STRUCTURE
(FROM NIST):
InChIKey:URLKBWYHVLBVBO-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.5×10−3 5000 Schwardt et al. (2021) L 1)
1.4×10−3 5000 Brockbank (2013) L 1)
1.9×10−3 4200 Fogg and Sangster (2003) L
1.3×10−3 4000 Staudinger and Roberts (2001) L
1.4×10−3 4600 Plyasunov and Shock (2000) L
1.3×10−3 3800 Staudinger and Roberts (1996) L
1.4×10−3 Mackay and Shiu (1981) L
1.0×10−3 2600 Schwardt et al. (2021) M 11) 351)
1.3×10−3 Kim and Kim (2014) M
1.4×10−3 Li et al. (2008) M
1.6×10−3 4800 Lin and Chou (2006) M
2.0×10−3 Bobadilla et al. (2003) M
6.7×10−4 McIntosh and Heffron (2000) M 14)
1.4×10−3 Ryu and Park (1999) M
1.5×10−3 Dohnal and Hovorka (1999) M
1.5×10−3 2900 Kondoh and Nakajima (1997) M
9.8×10−4 3200 Park et al. (1997) M
1.7×10−3 4800 Dewulf et al. (1995) M
1.2×10−3 3100 Hansen et al. (1993) M 282)
1.3×10−3 Li and Carr (1993) M
1.4×10−3 Li et al. (1993) M
1.7×10−3 Zhang and Pawliszyn (1993) M
1.2×10−3 5300 Bissonette et al. (1990) M
1.3×10−3 3500 Ashworth et al. (1988) M 279)
1.3×10−3 4800 Sanemasa et al. (1982) M
6.1×10−4 Sato and Nakajima (1979a) M 14)
2.3×10−3 5400 Wasik and Tsang (1970) M
1.2×10−3 Martins et al. (2017) V 316)
1.8×10−4 Abraham and Acree (2007) V
1.7×10−3 Mackay et al. (2006a) V
1.4×10−3 Shiu and Ma (2000) V
1.5×10−3 Park et al. (1997) V
1.7×10−3 Mackay et al. (1992a) V
1.5×10−3 Hwang et al. (1992) V
1.8×10−3 Eastcott et al. (1988) V
1.6×10−3 Hine and Mookerjee (1975) V
1.6×10−3 4800 Wauchope and Haque (1972) V
1.6×10−3 4900 Andon et al. (1954) V 338)
1.6×10−3 Bohon and Claussen (1951) V
1.4×10−3 Foster et al. (1994) X 352)
1.6×10−3 Yaws (2003) X 238)
1.4×10−3 Sieg et al. (2008) C
1.3×10−3 Schüürmann (2000) C 21)
1.3×10−3 Keshavarz et al. (2022) Q
1.6×10−3 Duchowicz et al. (2020) Q 185)
2.3×10−3 Wang et al. (2017) Q 81) 239)
1.4×10−3 Wang et al. (2017) Q 81) 240)
2.6×10−3 Wang et al. (2017) Q 81) 241)
9.8×10−4 Gharagheizi et al. (2012) Q
9.9×10−4 Raventos-Duran et al. (2010) Q 244) 272)
1.6×10−3 Raventos-Duran et al. (2010) Q 245)
1.6×10−3 Raventos-Duran et al. (2010) Q 246)
1.9×10−3 Gharagheizi et al. (2010) Q 247)
1.5×10−3 Hilal et al. (2008) Q
1.1×10−3 Modarresi et al. (2007) Q 68)
4700 Kühne et al. (2005) Q
1.5×10−3 Yaffe et al. (2003) Q 249) 250)
8.1×10−4 Yao et al. (2002) Q 230)
1.7×10−3 English and Carroll (2001) Q 231) 232)
3.9×10−4 Katritzky et al. (1998) Q
1.0×10−3 Suzuki et al. (1992) Q 233)
1.1×10−3 Nirmalakhandan and Speece (1988) Q
1.4×10−3 Duchowicz et al. (2020) ? 21) 186)
4500 Kühne et al. (2005) ?
1.6×10−3 Yaws (1999) ? 21)
6.4×10−4 Abraham and Weathersby (1994) ? 21)
1.6×10−3 Yaws and Yang (1992) ? 21)
1.4×10−3 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.
11) Measured at high temperature and extrapolated to T⊖ = 298.15 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.
81) Value at T = 288 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.
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.
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).
282) The same data were also published in Hansen et al. (1995).
316) Values for the Henry's law constants shown in Fig. 3 of Martins et al. (2017) were obtained from Simão Pinho (personal communication, 2022).
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.
351) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( 100.47045 −2603.76722/T −17.31043 ln(T)) mol m−3 Pa−1, with T in K.
352) Value given here as quoted by HSDB (2015).

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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