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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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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 Please do not cite the old paper anymore.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 → Organic species with oxygen (O) → Ethers (ROR) → diisopropyl ether

FORMULA:C3H7OC3H7
CAS RN:108-20-3
STRUCTURE
(FROM NIST):
InChIKey:ZAFNJMIOTHYJRJ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
4.5×10−3 6600 Brockbank (2013) L 1)
1.5×10−2 8400 Hwang et al. (2010) M 11) 521)
3.9×10−3 6400 Arp and Schmidt (2004) M
4.3×10−3 Miller and Stuart (2000) M 73)
4.7×10−3 Dohnal and Hovorka (1999) M
4.8×10−3 Nielsen et al. (1994) M
4.2×10−3 Li and Carr (1993) M
4.4×10−3 Li et al. (1993) M
2.8×10−3 Guitart et al. (1989) M 14)
4.3×10−3 HSDB (2015) V
3.9×10−3 Mackay et al. (2006c) V
4.8×10−3 6200 Fukuchi et al. (2002) V
3.1×10−3 6400 Pankow et al. (1996) V
3.9×10−3 Mackay et al. (1993) V
9.9×10−4 Hine and Mookerjee (1975) V
9.8×10−4 Hine and Weimar (1965) V
5.7×10−3 Yaws (2003) X 259)
5.6×10−3 Yaws (2003) X 238)
5.7×10−3 Dupeux et al. (2022) Q 260)
7.8×10−3 Keshavarz et al. (2022) Q
1.1×10−3 Duchowicz et al. (2020) Q
1.8×10−3 Wang et al. (2017) Q 81) 239)
6.2×10−3 Wang et al. (2017) Q 81) 240)
1.2×10−2 Wang et al. (2017) Q 81) 241)
2.2×10−2 Gharagheizi et al. (2012) Q
3.9×10−3 Raventos-Duran et al. (2010) Q 243) 244)
6.2×10−3 Raventos-Duran et al. (2010) Q 245)
3.9×10−3 Raventos-Duran et al. (2010) Q 246)
5.5×10−3 Gharagheizi et al. (2010) Q 247)
3.7×10−3 Hilal et al. (2008) Q
9.6×10−3 Modarresi et al. (2007) Q 68)
6600 Kühne et al. (2005) Q
4.5×10−3 Yaffe et al. (2003) Q 249) 250)
1.2×10−2 Katritzky et al. (1998) Q
8.0×10−4 Nirmalakhandan et al. (1997) Q
3.5×10−3 Suzuki et al. (1992) Q 233)
3.9×10−3 Duchowicz et al. (2020) ? 21) 186)
7200 Kühne et al. (2005) ?
5.6×10−3 Yaws (1999) ? 21)
5.7×10−3 Yaws and Yang (1992) ? 21)
9.9×10−4 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

  • Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
  • Arp, H. P. H. & Schmidt, T. C.: Air–water transfer of MTBE, its degradation products, and alternative fuel oxygenates: the role of temperature, Environ. Sci. Technol., 38, 5405–5412, doi:10.1021/ES049286O (2004).
  • Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
  • Dohnal, V. & Hovorka, Š.: Exponential saturator: a novel gas-liquid partitioning technique for measurement of large limiting activity coefficients, Ind. Eng. Chem. Res., 38, 2036–2043, doi:10.1021/IE980743H (1999).
  • Duchowicz, P. R., Aranda, J. F., Bacelo, D. E., & Fioressi, S. E.: QSPR study of the Henry’s law constant for heterogeneous compounds, Chem. Eng. Res. Des., 154, 115–121, doi:10.1016/J.CHERD.2019.12.009 (2020).
  • Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
  • Fukuchi, K., Miyoshi, K., Watanabe, T., Yonezawa, S., & Arai, Y.: Measurement and correlation of infinite dilution activity coefficients of alkanol or ether in aqueous solution, Fluid Phase Equilib., 194-197, 937–945, doi:10.1016/S0378-3812(01)00675-6 (2002).
  • 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).
  • Gharagheizi, F., Eslamimanesh, A., Mohammadi, A. H., & Richon, D.: Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water, J. Chem. Thermodyn., 47, 295–299, doi:10.1016/J.JCT.2011.11.015 (2012).
  • Guitart, R., Puigdemont, F., & Arboix, M.: Rapid headspace gas chromatographic method for the determination of liquid/gas partition coefficients, J. Chromatogr., 491, 271–280, doi:10.1016/S0378-4347(00)82845-5 (1989).
  • 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).
  • Hine, J. & Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292–298, doi:10.1021/JO00891A006 (1975).
  • Hine, J. & Weimar, Jr., R. D.: Carbon basicity, J. Am. Chem. Soc., 87, 3387–3396, doi:10.1021/JA01093A018 (1965).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Hwang, I.-C., Kwak, H.-Y., & Park, S.-J.: Determination and prediction of Kow and dimensionless Henry’s constant (H) for 6 ether compounds at several temperatures, J. Ind. Eng. Chem., 16, 629–633, doi:10.1016/J.JIEC.2010.03.003 (2010).
  • 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).
  • 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).
  • 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).
  • Li, J., Dallas, A. J., Eikens, D. I., Carr, P. W., Bergmann, D. L., Hait, M. J., & Eckert, C. A.: Measurement of large infinite dilution activity coefficients of nonelectrolytes in water by inert gas stripping and gas chromatography, Anal. Chem., 65, 3212–3218, doi:10.1021/AC00070A008 (1993).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • Miller, M. E. & Stuart, J. D.: Measurement of aqueous Henry’s law constants for oxygenates and aromatics found in gasolines by the static headspace method, Anal. Chem., 72, 622–625, doi:10.1021/AC990757C (2000).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
  • Nielsen, F., Olsen, E., & Fredenslund, A.: Henry’s law constants and infinite dilution activity coefficients for volatile organic compounds in water by a validated batch air stripping method, Environ. Sci. Technol., 28, 2133–2138, doi:10.1021/ES00061A022 (1994).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • Pankow, J. F., Rathbun, R. E., & Zogorski, J. S.: Calculated volatilization rates of fuel oxygenate compounds and other gasoline-related compounds from rivers and streams, Chemosphere, 33, 921–937, doi:10.1016/0045-6535(96)00227-5 (1996).
  • Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
  • Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).
  • Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
  • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
  • Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
  • 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).

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.
73) Value at T = 296 K.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
521) Hwang et al. (2010) present regression parameters in their Table 6 and values extrapolated to 298.15 K in their Table 5. However, I was not able to reproduce their calculation. The data shown here are from my own regression of the measured data between 318.15 K and 333.15 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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