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 Please do not cite the old paper anymore.
|
|
|
References |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
2.0 |
5500 |
Burkholder et al. (2019) |
L |
1)
|
2.0 |
5500 |
Burkholder et al. (2015) |
L |
1)
|
2.0 |
5400 |
Brockbank (2013) |
L |
1)
|
2.0 |
5600 |
Sander et al. (2011) |
L |
1)
389)
|
2.1 |
5300 |
Warneck (2006) |
L |
|
2.2 |
5200 |
Sander et al. (2006) |
L |
|
2.0 |
5500 |
Dohnal et al. (2006) |
L |
1)
|
1.7 |
4500 |
Fogg and Sangster (2003) |
L |
|
2.1 |
5400 |
Plyasunov and Shock (2000) |
L |
|
3.6×10−2 |
|
St-Pierre et al. (2014) |
M |
174)
|
2.2 |
5300 |
O’Farrell and Waghorne (2010) |
M |
|
2.1 |
|
Vitenberg and Dobryakov (2008) |
M |
|
7.8×10−1 |
|
Helburn et al. (2008) |
M |
|
2.2 |
5300 |
Lin and Chou (2006) |
M |
|
2.0 |
5600 |
Teja et al. (2001) |
M |
11)
340)
|
2.6 |
5900 |
Zhu et al. (2000) |
M |
|
2.0 |
5500 |
Gupta et al. (2000) |
M |
|
1.6 |
|
Altschuh et al. (1999) |
M |
|
2.1 |
|
Merk and Riederer (1997) |
M |
|
1.3 |
|
Kaneko et al. (1994) |
M |
14)
|
2.2 |
|
Li and Carr (1993) |
M |
|
2.6 |
3900 |
Pividal et al. (1992) |
M |
|
2.2 |
5200 |
Snider and Dawson (1985) |
M |
|
2.0 |
|
Richon et al. (1985) |
M |
|
1.3×101 |
|
Mazza (1980) |
M |
|
2.2 |
|
Rytting et al. (1978) |
M |
|
2.3 |
|
Burnett (1963) |
M |
|
2.3 |
|
Butler et al. (1935) |
M |
390)
|
7.6×10−2 |
|
Abraham and Acree (2007) |
V |
|
1.8 |
6200 |
Fukuchi et al. (2002) |
V |
|
1.9 |
|
Hwang et al. (1992) |
V |
|
2.8 |
|
Riederer (1990) |
V |
|
|
5400 |
Abraham (1984) |
V |
|
2.2 |
5700 |
Glew and Moelwyn-Hughes (1953) |
R |
|
2.1 |
5400 |
Plyasunov et al. (2001) |
T |
|
1.5 |
|
Yaws (2003) |
X |
259)
|
1.5 |
|
Yaws (2003) |
X |
238)
|
1.6 |
5600 |
Schaffer and Daubert (1969) |
X |
299)
|
2.2 |
|
Gaffney and Senum (1984) |
X |
391)
|
2.1 |
|
Timmermans (1960) |
X |
392)
|
1.6 |
|
Dupeux et al. (2022) |
Q |
260)
|
2.1 |
|
Hayer et al. (2022) |
Q |
20)
|
5.0×10−1 |
|
Keshavarz et al. (2022) |
Q |
|
2.8 |
|
Duchowicz et al. (2020) |
Q |
185)
|
3.4×10−1 |
|
Wang et al. (2017) |
Q |
81)
239)
|
2.1 |
|
Wang et al. (2017) |
Q |
81)
240)
|
6.6 |
|
Wang et al. (2017) |
Q |
81)
241)
|
2.1 |
|
Li et al. (2014) |
Q |
242)
|
2.0 |
|
Raventos-Duran et al. (2010) |
Q |
243)
244)
|
9.9×10−1 |
|
Raventos-Duran et al. (2010) |
Q |
245)
|
2.5 |
|
Raventos-Duran et al. (2010) |
Q |
246)
|
2.6×10−1 |
|
Gharagheizi et al. (2010) |
Q |
247)
|
2.0 |
|
Hilal et al. (2008) |
Q |
|
2.9 |
|
Modarresi et al. (2007) |
Q |
68)
|
|
6200 |
Kühne et al. (2005) |
Q |
|
2.2 |
|
Yaffe et al. (2003) |
Q |
249)
250)
|
1.1 |
|
Yao et al. (2002) |
Q |
230)
268)
|
2.6 |
|
English and Carroll (2001) |
Q |
231)
232)
|
1.6 |
|
Katritzky et al. (1998) |
Q |
|
1.5 |
|
Yaws et al. (1997) |
Q |
|
2.0 |
|
Suzuki et al. (1992) |
Q |
233)
|
1.8 |
|
Nirmalakhandan and Speece (1988) |
Q |
|
2.4 |
|
Taft et al. (1985) |
Q |
|
2.2 |
|
Duchowicz et al. (2020) |
? |
21)
186)
|
|
5000 |
Kühne et al. (2005) |
? |
|
1.9 |
|
Yaws (1999) |
? |
21)
|
1.1 |
|
Abraham and Weathersby (1994) |
? |
21)
|
1.4 |
|
Yaws and Yang (1992) |
? |
21)
|
2.2 |
|
Abraham et al. (1990) |
? |
|
Data
The first column contains Henry's law solubility constant
at the reference temperature of 298.15 K.
The second column contains the temperature dependence
, also at the
reference temperature.
References
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Gaffney, J. S. & Senum, G. I.: Peroxides, peracids, aldehydes, and PANs and their links to natural and anthropogenic organic sources, in: Gas-Liquid Chemistry of Natural Waters, edited by Newman, L., pp. 5–1–5–7, NTIS TIC-4500, UC-11, BNL 51757 Brookhaven National Laboratory (1984).
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Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
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Glew, D. N. & Moelwyn-Hughes, E. A.: Chemical statics of the methyl halides in water, Discuss. Faraday Soc., 15, 150–161, doi:10.1039/DF9531500150 (1953).
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Gupta, A. K., Teja, A. S., Chai, X. S., & Zhu, J. Y.: Henry’s constants of n-alkanols (methanol through n-hexanol) in water at temperatures between 40∘C and 90∘C, Fluid Phase Equilib., 170, 183–192, doi:10.1016/S0378-3812(00)00350-2 (2000).
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Hilal, S. H., Ayyampalayam, S. N., & Carreira, L. A.: Air-liquid partition coefficient for a diverse set of organic compounds: Henry’s law constant in water and hexadecane, Environ. Sci. Technol., 42, 9231–9236, doi:10.1021/ES8005783 (2008).
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Hwang, Y.-L., Olson, J. D., & Keller, II, G. E.: Steam stripping for removal of organic pollutants from water. 2. Vapor-liquid equilibrium data, Ind. Eng. Chem. Res., 31, 1759–1768, doi:10.1021/IE00007A022 (1992).
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Kaneko, T., Wang, P. Y., & Sato, A.: Partition coefficients of some acetate esters and alcohols in water, blood, olive oil, and rat tissues, Occup. Environ. Med., 51, 68–72, doi:10.1136/OEM.51.1.68 (1994).
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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).
-
Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
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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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Li, J. & Carr, P. W.: Measurement of water-hexadecane partition coefficients by headspace gas chromatography and calculation of limiting activity coefficients in water, Anal. Chem., 65, 1443–1450, doi:10.1021/AC00058A023 (1993).
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Lin, J.-H. & Chou, M.-S.: Temperature effects on Henry’s law constants for four VOCs in air-activated sludge systems, Atmos. Environ., 40, 2469–2477, doi:10.1016/J.ATMOSENV.2005.12.037 (2006).
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-
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-
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-
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-
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-
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-
Yaws, C. L. & Yang, H.-C.: Henry’s law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181–206, Gulf Publishing Company, Houston, TX, ISBN 0884150313 (1992).
-
Yaws, C. L., Hopper, J. R., Sheth, S. D., Han, M., & Pike, R. W.: Solubility and Henry’s law constant for alcohols in water, Waste Manage., 17, 541–547, doi:10.1016/S0956-053X(97)10057-5 (1997).
-
Zhu, J. Y., Liu, P. H., Chai, X. S., Bullock, K. R., & Teja, A. S.: Henry’s law constant of methanol in pulping spent liquors, Environ. Sci. Technol., 34, 1742–1746, doi:10.1021/ES990415O (2000).
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. |
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. |
174) |
Value at T = 353 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. |
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. |
268) |
Value from the test set. |
299) |
Value given here as quoted by Staudinger and Roberts (1996). |
340) |
Values for salt solutions are also available from this reference. |
389) |
The H298 and A, B, C data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 92 % difference. |
390) |
This paper supersedes earlier work with more concentrated solutions (Butler et al., 1933). |
391) |
Value given here as quoted by Gaffney et al. (1987). |
392) |
Value given here as quoted by Hine and Weimar (1965). |
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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