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 Please do not cite the old paper anymore.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

FORMULA:C6H5CH3
TRIVIAL NAME: toluene
CAS RN:108-88-3
STRUCTURE
(FROM NIST):
InChIKey:YXFVVABEGXRONW-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.6×10−3 4100 Schwardt et al. (2021) L 1)
1.9×10−3 4000 Brockbank (2013) L 1) 339)
1.5×10−3 4300 Staudinger and Roberts (2001) L
1.6×10−3 4400 Plyasunov and Shock (2000) L
1.5×10−3 4000 Staudinger and Roberts (1996) L
1.5×10−3 Mackay and Shiu (1981) L
1.5×10−3 4600 Kutsuna and Kaneyasu (2021) M
1.5×10−3 Kim and Kim (2014) M
2.1×10−3 4400 Hiatt (2013) M
2.8×10−3 Zhang et al. (2013) M 327)
1.7×10−3 4200 Lee et al. (2013) M
1.5×10−3 Kish et al. (2013) M
1.3×10−3 2700 Lau et al. (2010) M 11)
1.5×10−3 4300 Sieg et al. (2009) M 328)
1.4×10−3 Helburn et al. (2008) M
1.5×10−3 Li et al. (2008) M
1.3×10−3 2100 Falabella and Teja (2008) M 11) 340)
1.4×10−3 Lodge and Danso (2007) M
1.5×10−3 3900 Lin and Chou (2006) M
Cheng et al. (2004) M 330)
1.4×10−3 2200 Lei et al. (2004) M 329)
Cheng et al. (2003) M 330)
1.4×10−3 Karl et al. (2003) M 88)
2.1×10−3 Bobadilla et al. (2003) M
1.7×10−3 4300 Bakierowska and Trzeszczyński (2003) M
2.0×10−3 Destaillats and Charles (2002) M
1.5×10−3 4200 Görgényi et al. (2002) M 341)
1.7×10−3 3600 Bierwagen and Keller (2001) M
1.0×10−3 Ayuttaya et al. (2001) M 342)
1.7×10−4 Ayuttaya et al. (2001) M 343)
7.8×10−4 Ayuttaya et al. (2001) M 344)
2.3×10−3 Ayuttaya et al. (2001) M 345)
1.5×10−3 David et al. (2000) M 73)
1.6×10−3 Miller and Stuart (2000) M 73)
1.9×10−3 4000 Vane and Giroux (2000) M
8.5×10−4 McIntosh and Heffron (2000) M 14)
1.5×10−3 4700 Dewulf et al. (1999) M
1.7×10−3 Altschuh et al. (1999) M
1.5×10−3 Ryu and Park (1999) M
1.6×10−3 Dohnal and Hovorka (1999) M
1.5×10−3 Allen et al. (1998) M
2.1×10−3 Peng and Wan (1998) M
1.2×10−3 3600 Peng and Wan (1998) M 71)
2.0×10−3 de Wolf and Lieder (1998) M 88)
1.4×10−3 Welke et al. (1998) M
1.7×10−3 3700 Peng and Wan (1997) M
1.7×10−3 2800 Kondoh and Nakajima (1997) M
1.3×10−3 3900 Park et al. (1997) M
1.4×10−3 4100 Turner et al. (1996) M
1.5×10−3 Ramachandran et al. (1996) M
1.8×10−3 4400 Dewulf et al. (1995) M
1.6×10−3 Nielsen et al. (1994) M
1.5×10−3 4400 Robbins et al. (1993) M 346)
1.3×10−3 Hoff et al. (1993) M
1.5×10−3 2500 Ettre et al. (1993) M 11)
1.4×10−3 Hansen et al. (1993) M 336)
1.5×10−3 4500 Perlinger et al. (1993) M
1.6×10−3 Li and Carr (1993) M
1.6×10−3 Li et al. (1993) M
1.5×10−3 Zhang and Pawliszyn (1993) M
1.6×10−3 2500 Kolb et al. (1992) M 278)
1.5×10−3 Anderson (1992) M 73)
3.7×10−3 Yu (1992) M 12)
1.4×10−3 5000 Bissonette et al. (1990) M
1.5×10−3 6500 Lamarche and Droste (1989) M 347)
1.5×10−3 3000 Ashworth et al. (1988) M 279)
1.6×10−3 Keeley et al. (1988) M
1.7×10−3 Yurteri et al. (1987) M 12)
1.2×10−3 5400 Schoene and Steinhanses (1985) M
1.5×10−3 Garbarini and Lion (1985) M
1.5×10−3 4200 Sanemasa et al. (1982) M
1.5×10−3 3800 Leighton and Calo (1981) M
1.6×10−3 4100 Sanemasa et al. (1981) M
1.5×10−3 4900 Ervin et al. (1980) M
1.7×10−3 Warner et al. (1980) M
1.5×10−3 Mackay et al. (1979) M
8.6×10−4 Sato and Nakajima (1979a) M 14)
1.5×10−3 4700 Tsibul’skii et al. (1979) M
1.9×10−3 Vitenberg et al. (1975) M
1.6×10−3 5000 Brown and Wasik (1974) M
2.0×10−3 4900 Hartkopf and Karger (1973) M
1.7×10−3 5900 Wasik and Tsang (1970) M
1.6×10−3 Martins et al. (2017) V 316)
1.5×10−3 Mackay et al. (2006a) V
1.9×10−3 4300 Fogg and Sangster (2003) V 348)
1.5×10−3 Shiu and Ma (2000) V
1.5×10−3 Park et al. (1997) V
1.5×10−3 Mackay et al. (1992a) V
1.3×10−3 Hwang et al. (1992) V
1.7×10−3 Eastcott et al. (1988) V
1.5×10−3 4400 Abraham (1984) V
1.9×10−3 4200 Ben-Naim and Wilf (1980) V 1)
1.5×10−3 Warner et al. (1980) V
1.5×10−3 Hine and Mookerjee (1975) V
1.5×10−3 Mackay and Leinonen (1975) V
1.8×10−3 4400 Wauchope and Haque (1972) V
1.7×10−3 McAuliffe (1966) V 24)
1.8×10−3 4300 Andon et al. (1954) V 338)
1.8×10−3 Bohon and Claussen (1951) V
1.6×10−3 4400 Plyasunov et al. (2001) T
1.5×10−3 Mackay et al. (1979) T
4400 Gill et al. (1976) T
1.6×10−3 Yaws (2003) X 259)
1.5×10−3 Yaws (2003) X 238)
1.5×10−3 1900 Goldstein (1982) X 299)
1.5×10−3 McAuliffe (1971) X 349)
1.5×10−3 Sieg et al. (2008) C
1.5×10−3 Schüürmann (2000) C 21)
1.7×10−3 Smith et al. (1993) C 12)
1.4×10−3 Ryan et al. (1988) C
1.7×10−3 Shen (1982) C
1.5×10−3 Dupeux et al. (2022) Q 260)
1.2×10−3 Hayer et al. (2022) Q 20)
9.7×10−4 Keshavarz et al. (2022) Q
3.1×10−3 Duchowicz et al. (2020) Q 300)
3.8×10−3 Wang et al. (2017) Q 81) 239)
1.1×10−3 Wang et al. (2017) Q 81) 240)
3.0×10−3 Wang et al. (2017) Q 81) 241)
1.5×10−3 Li et al. (2014) Q 242)
2.0×10−3 Gharagheizi et al. (2012) Q
1.6×10−3 Raventos-Duran et al. (2010) Q 243) 244)
1.2×10−3 Raventos-Duran et al. (2010) Q 245)
1.6×10−3 Raventos-Duran et al. (2010) Q 246)
1.3×10−3 Gharagheizi et al. (2010) Q 247)
1.5×10−3 Hilal et al. (2008) Q
1.2×10−3 Modarresi et al. (2007) Q 68)
4300 Kühne et al. (2005) Q
1.6×10−3 Yaffe et al. (2003) Q 249) 250)
7.2×10−4 Yao et al. (2002) Q 230)
1.6×10−3 English and Carroll (2001) Q 231) 232)
2.7×10−4 Katritzky et al. (1998) Q
1.5×10−3 Suzuki et al. (1992) Q 233)
1.6×10−3 Nirmalakhandan and Speece (1988) Q
1.2×10−3 Arbuckle (1983) Q
1.5×10−3 Duchowicz et al. (2020) ? 21) 186)
4200 Kühne et al. (2005) ?
1.6×10−3 Yaws (1999) ? 21)
9.0×10−4 Abraham and Weathersby (1994) ? 21)
1.5×10−3 Yaws and Yang (1992) ? 21)
1.5×10−3 Abraham et al. (1990) ?
1.9×10−3 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".
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.
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).
300) Value from the test set for true external validation.
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).
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.
336) Value at T = 302 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.
339) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 11 % difference.
340) Values for salt solutions are also available from this reference.
341) The data from Görgényi et al. (2002) were fitted to the three-parameter equation: Hscp= exp( −468.28203 +24099.39947/T +66.85565 ln(T)) mol m−3 Pa−1, with T in K.
342) Value obtained by applying the EPICS method; see Ayuttaya et al. (2001) for details.
343) Value obtained by applying the static cell (linear form) method; see Ayuttaya et al. (2001) for details.
344) Value obtained by applying the direct phase concentration ratio method; see Ayuttaya et al. (2001) for details.
345) Value obtained by applying the static cell (nonlinear form) method; see Ayuttaya et al. (2001) for details.
346) The data from Robbins et al. (1993) were fitted to the three-parameter equation: Hscp= exp( −573.76928 +28956.65188/T +82.51911 ln(T)) mol m−3 Pa−1, with T in K.
347) The temperature dependence is recalculated using the data in Table 4 of Lamarche and Droste (1989) and not taken from their Table 5.
348) Apparently, the vapor pressure of toluene was used to calculate its Henry's law constant. However, no source is provided.
349) Value given here as quoted by Dewulf et al. (1995).

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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