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 Please do not cite the old paper anymore.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

FORMULA:C6H5C3H7
CAS RN:103-65-1
STRUCTURE
(FROM NIST):
InChIKey:ODLMAHJVESYWTB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
9.0×10−4 3800 Schwardt et al. (2021) L 1)
9.1×10−4 4700 Brockbank (2013) L 1)
9.1×10−4 5300 Plyasunov and Shock (2000) L
1.4×10−3 Mackay and Shiu (1981) L
1.9×10−3 4500 Hiatt (2013) M
1.5×10−3 Karl et al. (2003) M 88)
1.1×10−3 2600 Kondoh and Nakajima (1997) M
8.6×10−4 5400 Perlinger et al. (1993) M
9.3×10−4 Li and Carr (1993) M
9.1×10−4 Li et al. (1993) M
9.0×10−4 3700 Ashworth et al. (1988) M 279)
9.5×10−4 4700 Sanemasa et al. (1982) M
5.0×10−4 Sato and Nakajima (1979a) M 14)
9.6×10−4 Mackay et al. (2006a) V
9.6×10−4 Shiu and Ma (2000) V
9.6×10−4 Mackay et al. (1992a) V
9.7×10−4 Eastcott et al. (1988) V
9.7×10−4 5300 Abraham (1984) V
1.5×10−3 5500 Ben-Naim and Wilf (1980) V 1)
9.9×10−4 Hine and Mookerjee (1975) V
9.6×10−4 5100 Owens et al. (1986) T
5300 Gill et al. (1976) T
7.4×10−4 Yaws (2003) X 238)
1.8×10−3 Keshavarz et al. (2022) Q
3.1×10−3 Duchowicz et al. (2020) Q
2.5×10−3 Wang et al. (2017) Q 81) 239)
6.6×10−4 Wang et al. (2017) Q 81) 240)
2.6×10−3 Wang et al. (2017) Q 81) 241)
9.9×10−4 Li et al. (2014) Q 242)
1.0×10−3 Gharagheizi et al. (2012) Q
7.8×10−4 Raventos-Duran et al. (2010) Q 243) 244)
7.8×10−4 Raventos-Duran et al. (2010) Q 245)
9.9×10−4 Raventos-Duran et al. (2010) Q 246)
8.6×10−4 Gharagheizi et al. (2010) Q 247)
9.9×10−4 Hilal et al. (2008) Q
8.6×10−4 Modarresi et al. (2007) Q 68)
5000 Kühne et al. (2005) Q
1.0×10−3 Yaffe et al. (2003) Q 249) 273)
1.1×10−3 English and Carroll (2001) Q 231) 232)
5.1×10−4 Katritzky et al. (1998) Q
1.3×10−3 Russell et al. (1992) Q 280)
8.8×10−4 Suzuki et al. (1992) Q 233)
1.1×10−3 Nirmalakhandan and Speece (1988) Q
9.4×10−4 Duchowicz et al. (2020) ? 21) 186)
4700 Kühne et al. (2005) ?
1.7×10−3 Yaws (1999) ? 21)
5.2×10−4 Abraham and Weathersby (1994) ? 21)
9.6×10−4 Yaws and Yang (1992) ? 21)
9.7×10−4 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

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  • 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).
  • Ashworth, R. A., Howe, G. B., Mullins, M. E., & Rogers, T. N.: Air–water partitioning coefficients of organics in dilute aqueous solutions, J. Hazard. Mater., 18, 25–36, doi:10.1016/0304-3894(88)85057-X (1988).
  • Ben-Naim, A. & Wilf, J.: Solubilities and hydrophobic interactions in aqueous solutions of monoalkylbenzene molecules, J. Phys. Chem., 84, 583–586, doi:10.1021/J100443A004 (1980).
  • 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).
  • 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).
  • Eastcott, L., Shiu, W. Y., & Mackay, D.: Environmentally relevant physical-chemical properties of hydrocarbons: A review of data and development of simple correlations, Oil Chem. Pollut., 4, 191–216, doi:10.1016/S0269-8579(88)80020-0 (1988).
  • English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
  • 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).
  • Gill, S. J., Nichols, N. F., & Wadsö, I.: Calorimetric determination of enthalpies of solution of slightly soluble liquids II. Enthalpy of solution of some hydrocarbons in water and their use in establishing the temperature dependence of their solubilities, J. Chem. Thermodyn., 8, 445–452, doi:10.1016/0021-9614(76)90065-3 (1976).
  • Hiatt, M. H.: Determination of Henry’s law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902–908, doi:10.1021/JE3010535 (2013).
  • 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).
  • Karl, T., Yeretzian, C., Jordan, A., & Lindinger, W.: Dynamic measurements of partition coefficients using proton-transfer-reaction mass spectrometry (PTR-MS), Int. J. Mass Spectrom., 223-224, 383–395, doi:10.1016/S1387-3806(02)00927-2 (2003).
  • 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).
  • Kondoh, H. & Nakajima, T.: Optimization of headspace cryofocus gas chromatography/mass spectrometry for the analysis of 54 volatile organic compounds, and the measurement of their Henry’s constants, J. Environ. Chem., 7, 81–89, doi:10.5985/JEC.7.81 (1997).
  • 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).
  • Li, H., Wang, X., Yi, T., Xu, Z., & Liu, X.: Prediction of Henry’s law constants for organic compounds using multilayer feedforward neural networks based on linear salvation energy relationship, J. Chem. Pharm. Res., 6, 1557–1564 (2014).
  • Mackay, D. & Shiu, W. Y.: A critical review of Henry’s law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175–1199, doi:10.1063/1.555654 (1981).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs, Lewis Publishers, Boca Raton, ISBN 0873715136 (1992a).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
  • 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).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Owens, J. W., Wasik, S. P., & DeVoe, H.: Aqueous solubilities and enthalpies of solution of n-alkylbenzenes, J. Chem. Eng. Data, 31, 47–51, doi:10.1021/JE00043A016 (1986).
  • Perlinger, J. A., Eisenreich, S. J., & Capel, P. D.: Application of headspace analysis to the study of sorption of hydrophobic organic chemicals to α−Al2O3, Environ. Sci. Technol., 27, 928–937, doi:10.1021/ES00042A016 (1993).
  • Plyasunov, A. V. & Shock, E. L.: Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa, Geochim. Cosmochim. Acta, 64, 439–468, doi:10.1016/S0016-7037(99)00330-0 (2000).
  • 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).
  • Russell, C. J., Dixon, S. L., & Jurs, P. C.: Computer-assisted study of the relationship between molecular structure and Henry’s law constant, Anal. Chem., 64, 1350–1355, doi:10.1021/AC00037A009 (1992).
  • Sanemasa, I., Araki, M., Deguchi, T., & Nagai, H.: Solubility measurements of benzene and the alkylbenzenes in water by making use of solute vapor, Bull. Chem. Soc. Jpn., 55, 1054–1062, doi:10.1246/BCSJ.55.1054 (1982).
  • Sato, A. & Nakajima, T.: Partition coefficients of some aromatic hydrocarbons and ketones in water, blood and oil, Br. J. Ind. Med., 36, 231–234, doi:10.1136/OEM.36.3.231 (1979a).
  • Schwardt, A., Dahmke, A., & Köber, R.: Henry’s law constants of volatile organic compounds between 0 and 95∘C – Data compilation and complementation in context of urban temperature increases of the subsurface, Chemosphere, 272, 129 858, doi:10.1016/J.CHEMOSPHERE.2021.129858 (2021).
  • Shiu, W. Y. & Ma, K.-C.: Temperature dependence of physical-chemical properties of selected chemicals of environmental interest. I. mononuclear and polynuclear aromatic hydrocarbons, J. Phys. Chem. Ref. Data, 29, 41–130, doi:10.1063/1.556055 (2000).
  • 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.
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.
88) Value at T = 295 K.
186) Experimental value, extracted from HENRYWIN.
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.
273) Value from the test set.
279) Data are taken from the report by Howe et al. (1987).
280) Value from the training set.

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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