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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 Please do not cite the old paper anymore.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) → Alkanes → pentane

FORMULA:C5H12
CAS RN:109-66-0
STRUCTURE
(FROM NIST):
InChIKey:OFBQJSOFQDEBGM-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
7.2×10−6 3900 Brockbank (2013) L 1) 269)
8.7×10−6 3500 Plyasunov and Shock (2000) L
8.0×10−6 3400 Abraham and Matteoli (1988) L
8.0×10−6 Mackay and Shiu (1981) L
8.7×10−6 3400 Jou and Mather (2000) M 270) 271)
8.2×10−6 3600 Jönsson et al. (1982) M
7.8×10−6 Rytting et al. (1978) M
7.8×10−6 Mackay et al. (2006a) V
7.8×10−6 Mackay et al. (1993) V
8.3×10−6 Eastcott et al. (1988) V
7.8×10−6 Amoore and Buttery (1978) V
7.9×10−6 Hine and Mookerjee (1975) V
8.3×10−6 McAuliffe (1966) V 226)
8.3×10−6 McAuliffe (1963) V 227)
3000 Gill et al. (1976) T
7.8×10−6 Yaws (2003) X 259)
7.8×10−6 Yaws (2003) X 238)
1.3×10−5 Dupeux et al. (2022) Q 260)
4.9×10−5 Keshavarz et al. (2022) Q
4.4×10−4 Duchowicz et al. (2020) Q 185)
6.5×10−5 Wang et al. (2017) Q 81) 239)
9.3×10−6 Wang et al. (2017) Q 81) 240)
1.7×10−5 Wang et al. (2017) Q 81) 241)
4.7×10−6 Gharagheizi et al. (2012) Q
7.8×10−6 Raventos-Duran et al. (2010) Q 243) 244)
1.2×10−5 Raventos-Duran et al. (2010) Q 245)
7.8×10−6 Raventos-Duran et al. (2010) Q 246)
8.3×10−6 Gharagheizi et al. (2010) Q 247)
9.9×10−6 Hilal et al. (2008) Q
6.6×10−6 Modarresi et al. (2007) Q 68)
3600 Kühne et al. (2005) Q
3.1×10−6 Modarresi et al. (2005) Q 248)
8.4×10−6 Yaffe et al. (2003) Q 249) 250)
1.5×10−5 Yao et al. (2002) Q 230)
8.0×10−6 English and Carroll (2001) Q 231) 232)
1.5×10−5 Katritzky et al. (1998) Q
1.0×10−5 Suzuki et al. (1992) Q 233)
9.9×10−6 Nirmalakhandan and Speece (1988) Q
7.9×10−6 Duchowicz et al. (2020) ? 21) 186)
4200 Kühne et al. (2005) ?
7.8×10−6 Yaws (1999) ? 21)
5.1×10−6 Abraham and Weathersby (1994) ? 21)
7.8×10−6 Yaws and Yang (1992) ? 21)
8.0×10−6 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. & Matteoli, E.: The temperature variation of the hydrophobic effect, J. Chem. Soc. Faraday Trans. 1, 84, 1985–2000, doi:10.1039/F19888401985 (1988).
  • Abraham, M. H. & Weathersby, P. K.: Hydrogen bonding. 30. Solubility of gases and vapors in biological liquids and tissues, J. Pharm. Sci., 83, 1450–1456, doi:10.1002/JPS.2600831017 (1994).
  • 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).
  • Amoore, J. E. & Buttery, R. G.: Partition coefficient and comparative olfactometry, Chem. Senses Flavour, 3, 57–71, doi:10.1093/CHEMSE/3.1.57 (1978).
  • 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).
  • 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).
  • 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).
  • 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).
  • Jönsson, J. Å., Vejrosta, J., & Novák, J.: Air/water partition coefficients for normal alkanes (n-pentane to n-nonane), Fluid Phase Equilib., 9, 279–286, doi:10.1016/0378-3812(82)80023-X (1982).
  • Jou, F.-Y. & Mather, A. E.: Vapor-liquid-liquid locus of the system pentane + water, J. Chem. Eng. Data, 45, 728–729, doi:10.1021/JE000065H (2000).
  • 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).
  • 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. 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. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
  • McAuliffe, C.: Solubility in water of C1-C9 hydrocarbons, Nature, 200, 1092–1093, doi:10.1038/2001092A0 (1963).
  • McAuliffe, C.: Solubility in water of paraffin, cycloparaffin, olefin, acetylene, cycloolefin, and aromatic hydrocarbons, J. Phys. Chem., 70, 1267–1275, doi:10.1021/J100876A049 (1966).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy, SAR QSAR Environ. Res., 16, 461–482, doi:10.1080/10659360500319869 (2005).
  • 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).
  • 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).
  • Rytting, J. H., Huston, L. P., & Higuchi, T.: Thermodynamic group contributions for hydroxyl, amino, and methylene groups, J. Pharm. Sci., 69, 615–618, doi:10.1002/JPS.2600670510 (1978).
  • 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).
  • Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
  • 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.
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.
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.
226) The same value was also published in McAuliffe (1963).
227) The same value was also published in McAuliffe (1966).
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.
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.
248) Modarresi et al. (2005) use different descriptors for the QSPR models. They conclude that their "COSA" method and the artificial neural network (ANN) are best. However, as COSA is not ideal for hydrocarbons with low solubility, only results obtained with ANN are shown here.
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.
269) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 15 % difference.
270) The data from Jou and Mather (2000) were fitted to the three-parameter equation: Hscp= exp( −400.38105 +20169.61328/T +56.35286 ln(T)) mol m−3 Pa−1, with T in K.
271) The paper by Jou and Mather (2000) also contains high-temperature data. However, only data up to 373.2 K were used here to calculate the temperature dependence.

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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