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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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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 Please do not cite the old paper anymore.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 → ethylbenzene

FORMULA:C6H5C2H5
CAS RN:100-41-4
STRUCTURE
(FROM NIST):
InChIKey:YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.4×10−3 4500 Schwardt et al. (2021) L 1) 353)
1.3×10−3 5000 Brockbank (2013) L 1)
1.4×10−3 4800 Fogg and Sangster (2003) L
1.3×10−3 5100 Staudinger and Roberts (2001) L
1.3×10−3 4800 Plyasunov and Shock (2000) L
1.2×10−3 5100 Staudinger and Roberts (1996) L
1.3×10−3 Mackay and Shiu (1981) L
1.3×10−3 4400 Schwardt et al. (2021) M 354)
2.0×10−3 4100 Hiatt (2013) M
1.9×10−3 4200 Zhang et al. (2013) M 326)
1.4×10−3 Zhang et al. (2013) M 327)
1.3×10−3 5100 Sieg et al. (2009) M 328)
1.4×10−3 Li et al. (2008) M
1.2×10−3 2700 Falabella and Teja (2008) M 11) 340)
1.1×10−3 Lodge and Danso (2007) M
Cheng et al. (2003) M 330)
1.6×10−3 Miller and Stuart (2000) M 73)
1.1×10−3 Ryu and Park (1999) M 355)
1.3×10−3 Allen et al. (1998) M
1.4×10−3 2800 Kondoh and Nakajima (1997) M
1.1×10−3 Turner et al. (1996) M
1.5×10−3 4900 Dewulf et al. (1995) M
1.3×10−3 5000 Robbins et al. (1993) M 356)
1.3×10−3 5300 Perlinger et al. (1993) M
1.3×10−3 Li and Carr (1993) M
1.3×10−3 Li et al. (1993) M
2.5×10−3 Zhang and Pawliszyn (1993) M
1.1×10−3 5500 Bissonette et al. (1990) M
1.2×10−3 5000 Ashworth et al. (1988) M 279)
1.3×10−3 4400 Heidman et al. (1985) M 1)
1.3×10−3 4600 Sanemasa et al. (1982) M
1.4×10−3 4500 Sanemasa et al. (1981) M
1.4×10−3 5500 Ervin et al. (1980) M
1.5×10−3 Warner et al. (1980) M
1.2×10−3 Mackay et al. (1979) M
6.6×10−4 Sato and Nakajima (1979a) M 14)
1.3×10−3 5600 Brown and Wasik (1974) M
1.6×10−3 6400 Hartkopf and Karger (1973) M
1.6×10−4 Abraham and Acree (2007) V
1.1×10−3 Mackay et al. (2006a) V
1.2×10−3 Shiu and Ma (2000) V
1.2×10−3 Lide and Frederikse (1995) V
1.1×10−3 Mackay et al. (1992a) V
1.2×10−3 Hwang et al. (1992) V
1.0×10−3 Eastcott et al. (1988) V
1.2×10−3 4800 Abraham (1984) V
1.6×10−3 4900 Ben-Naim and Wilf (1980) V 1)
1.5×10−3 Warner et al. (1980) V
1.1×10−3 Hine and Mookerjee (1975) V
1.5×10−3 4800 Wauchope and Haque (1972) V
1.3×10−3 McAuliffe (1966) V 24)
1.5×10−3 4900 Andon et al. (1954) V 338)
1.5×10−3 Bohon and Claussen (1951) V
1.4×10−3 4900 Owens et al. (1986) T
1.1×10−3 Mackay et al. (1979) T
4800 Gill et al. (1976) T
1.2×10−3 Yaws (2003) X 238)
1.6×10−3 1700 Goldstein (1982) X 299)
1.3×10−3 Sieg et al. (2008) C
1.6×10−3 Ryan et al. (1988) C
1.5×10−3 Shen (1982) C
9.7×10−4 Hayer et al. (2022) Q 20)
1.3×10−3 Keshavarz et al. (2022) Q
3.1×10−3 Duchowicz et al. (2020) Q
3.1×10−3 Wang et al. (2017) Q 81) 239)
9.3×10−4 Wang et al. (2017) Q 81) 240)
2.8×10−3 Wang et al. (2017) Q 81) 241)
1.4×10−3 Gharagheizi et al. (2012) Q
9.9×10−4 Raventos-Duran et al. (2010) Q 243) 244)
9.9×10−4 Raventos-Duran et al. (2010) Q 245)
1.2×10−3 Raventos-Duran et al. (2010) Q 246)
1.1×10−3 Gharagheizi et al. (2010) Q 247)
1.4×10−3 Hilal et al. (2008) Q
9.6×10−4 Modarresi et al. (2007) Q 68)
4700 Kühne et al. (2005) Q
1.2×10−3 Yaffe et al. (2003) Q 249) 250)
5.8×10−4 Yao et al. (2002) Q 230)
1.4×10−3 English and Carroll (2001) Q 231) 261)
4.1×10−4 Katritzky et al. (1998) Q
1.6×10−3 Russell et al. (1992) Q 280)
1.1×10−3 Suzuki et al. (1992) Q 233)
1.3×10−3 Nirmalakhandan and Speece (1988) Q
1.3×10−3 Arbuckle (1983) Q
1.3×10−3 Duchowicz et al. (2020) ? 21) 186)
5000 Kühne et al. (2005) ?
1.2×10−3 Yaws (1999) ? 21)
6.9×10−4 Abraham and Weathersby (1994) ? 21)
1.1×10−3 Hoff et al. (1993) ? 21)
1.2×10−3 Yaws and Yang (1992) ? 21)
1.2×10−3 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.
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".
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.
73) Value at T = 296 K.
81) Value at T = 288 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.
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.
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.
261) Value from the validation dataset.
279) Data are taken from the report by Howe et al. (1987).
280) Value from the training set.
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.
328) Sieg et al. (2009) also provide data for supercooled water. Here, only data above 0 °C were used to calculate the temperature dependence.
330) It was found that Hs changes with the concentration of the solution.
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.
340) Values for salt solutions are also available from this reference.
353) The regression parameters for ethylbenzene in Table 1 of Schwardt et al. (2021) are wrong. Corrected values from Schwardt et al. (2022) are used here.
354) The data from Schwardt et al. (2021) were fitted to the three-parameter equation: Hscp= exp( −176.88587 +11290.74921/T +23.22869 ln(T)) mol m−3 Pa−1, with T in K.
355) Different types of Henry's law constants of Ryu and Park (1999) are inconsistent, with 14 % difference.
356) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( −371.46947 +20514.07888/T +51.95086 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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