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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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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 Please do not cite the old paper anymore.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) → Alcohols (ROH) → 1-propanol

FORMULA:C3H7OH
CAS RN:71-23-8
STRUCTURE
(FROM NIST):
InChIKey:BDERNNFJNOPAEC-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.4 6900 Burkholder et al. (2019) L 1) 393)
1.4 6900 Burkholder et al. (2015) L 1) 394)
1.5 7000 Brockbank (2013) L 1) 395)
1.4 6900 Sander et al. (2011) L 1) 396)
1.3 7500 Sander et al. (2006) L
1.4 6900 Dohnal et al. (2006) L 1)
1.4 6200 Fogg and Sangster (2003) L
1.5 6900 Plyasunov and Shock (2000) L
1.5 Vitenberg and Dobryakov (2008) M
1.2 6200 Falabella et al. (2006) M 11) 340)
1.5 Straver and de Loos (2005) M
3.2×10−1 van Ruth et al. (2002) M 14)
3.2×10−1 van Ruth and Villeneuve (2002) M 14) 363)
6.5×10−1 van Ruth et al. (2001) M 14)
1.2 6200 Gupta et al. (2000) M
2.7 Altschuh et al. (1999) M
1.5 Merk and Riederer (1997) M
7.2×10−1 Kaneko et al. (1994) M 14)
1.4 Li and Carr (1993) M
1.3 7500 Snider and Dawson (1985) M
1.8 Richon et al. (1985) M
3.7 Mazza (1980) M
1.5 Rytting et al. (1978) M
1.6 Burnett (1963) M
1.4 Butler et al. (1935) M 390)
3.1×10−2 Abraham and Acree (2007) V
1.8 7700 Fukuchi et al. (2002) V
8.0×10−2 4500 Djerki and Laub (1988) V
6900 Abraham (1984) V
1.5 6900 Plyasunov et al. (2001) T
1.2 Yaws (2003) X 259)
1.2 Dupeux et al. (2022) Q 260)
1.5 Hayer et al. (2022) Q 20)
9.0×10−1 Keshavarz et al. (2022) Q
1.2 Duchowicz et al. (2020) Q
2.5×10−1 Wang et al. (2017) Q 81) 239)
1.3 Wang et al. (2017) Q 81) 240)
1.2 Wang et al. (2017) Q 81) 241)
1.2 Raventos-Duran et al. (2010) Q 243) 244)
7.8×10−1 Raventos-Duran et al. (2010) Q 245)
1.2 Raventos-Duran et al. (2010) Q 246)
7.0×10−1 Hilal et al. (2008) Q
1.1 Modarresi et al. (2007) Q 68)
6900 Kühne et al. (2005) Q
1.2 Yaffe et al. (2003) Q 249) 273)
1.1 Yao et al. (2002) Q 230)
1.2 English and Carroll (2001) Q 231) 232)
1.7 Katritzky et al. (1998) Q
1.2 Yaws et al. (1997) Q
1.1 Russell et al. (1992) Q 280)
1.1 Suzuki et al. (1992) Q 233)
1.2 Nirmalakhandan and Speece (1988) Q
1.3 Duchowicz et al. (2020) ? 21) 186)
7500 Kühne et al. (2005) ?
1.3 Yaws (1999) ? 21)
6.0×10−1 Abraham and Weathersby (1994) ? 21)
1.1 Yaws and Yang (1992) ? 21)
1.5 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. & 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).
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  • 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).
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  • Dohnal, V., Fenclová, D., & Vrbka, P.: Temperature dependences of limiting activity coefficients, Henry’s law constants, and derivative infinite dilution properties of lower (C1-C5) 1-alkanols in water. critical compilation, correlation, and recommended data, J. Phys. Chem. Ref. Data, 35, 1621–1651, doi:10.1063/1.2203355 (2006).
  • 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).
  • 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).
  • Falabella, J. B., Nair, A., & Teja, A. S.: Henry’s constants of 1-alkanols and 2-ketones in salt solutions, J. Chem. Eng. Data, 51, 1940–1945, doi:10.1021/JE0600956 (2006).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • 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).
  • 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).
  • Hayer, N., Jirasek, F., & Hasse, H.: Prediction of Henry’s law constants by matrix completion, AIChE J., 68, e17 753, doi:10.1002/AIC.17753 (2022).
  • 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).
  • 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).
  • 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).
  • Mazza, G.: Relative volatilities of some onion flavour components, Int. J. Food Sci. Technol., 15, 35–41, doi:10.1111/J.1365-2621.1980.TB00916.X (1980).
  • Merk, S. & Riederer, M.: Sorption of volatile C1 to C6 alkanols in plant cuticles, J. Exp. Bot., 48, 1095–1104, doi:10.1093/JXB/48.5.1095 (1997).
  • 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).
  • Plyasunov, A. V., O’Connell, J. P., Wood, R. H., & Shock, E. L.: Semiempirical equation of state for the infinite dilution thermodynamic functions of hydration of nonelectrolytes over wide ranges of temperature and pressure, Fluid Phase Equilib., 183–184, 133–142, doi:10.1016/S0378-3812(01)00427-7 (2001).
  • 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).
  • Richon, D., Sorrentino, F., & Voilley, A.: Infinite dilution activity coefficients by the inert gas stripping method: extension to the study of viscous and foaming mixtures, Ind. Eng. Chem. Process Des. Dev., 24, 1160–1165, doi:10.1021/I200031A044 (1985).
  • 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).
  • 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).
  • Sander, S. P., Friedl, R. R., Golden, D. M., Kurylo, M. J., Moortgat, G. K., Keller-Rudek, H., Wine, P. H., Ravishankara, A. R., Kolb, C. E., Molina, M. J., Finlayson-Pitts, B. J., Huie, R. E., & Orkin, V. L.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation Number 15, JPL Publication 06-2, Jet Propulsion Laboratory, Pasadena, CA, URL https://jpldataeval.jpl.nasa.gov (2006).
  • Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 17, JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2011).
  • Snider, J. R. & Dawson, G. A.: Tropospheric light alcohols, carbonyls, and acetonitrile: Concentrations in the southwestern United States and Henry’s law data, J. Geophys. Res., 90, 3797–3805, doi:10.1029/JD090ID02P03797 (1985).
  • Straver, E. J. M. & de Loos, T. W.: Determination of Henry’s law constants and activity coefficients at infinite dilution of flavor compounds in water at 298 K with a gas-chromatographic method, J. Chem. Eng. Data, 50, 1171–1176, doi:10.1021/JE0495942 (2005).
  • 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).
  • van Ruth, S. M. & Villeneuve, E.: Influence of β-lactoglobulin, pH and presence of other aroma compounds on the air/liquid partition coefficients of 20 aroma compounds varying in functional group and chain length, Food Chem., 79, 157–164, doi:10.1016/S0308-8146(02)00124-3 (2002).
  • van Ruth, S. M., Grossmann, I., Geary, M., & Delahunty, C. M.: Interactions between artificial saliva and 20 aroma compounds in water and oil model systems, J. Agric. Food Chem., 49, 2409–2413, doi:10.1021/JF001510F (2001).
  • van Ruth, S. M., de Vries, G., Geary, M., & Giannouli, P.: Influence of composition and structure of oil-in-water emulsions on retention of aroma compounds, J. Sci. Food Agric., 82, 1028–1035, doi:10.1002/JSFA.1137 (2002).
  • Vitenberg, A. G. & Dobryakov, Y. G.: Gas-chromatographic determination of the distribution ratios of volatile substances in gas-liquid systems, Russ. J. Appl. Chem., 81, 339–359, doi:10.1134/S1070427208030014 (2008).
  • 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).
  • 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).

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.
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.
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.
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.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
273) Value from the test set.
280) Value from the training set.
340) Values for salt solutions are also available from this reference.
363) Effective Henry's law constants at several pH values are provided by van Ruth and Villeneuve (2002). Here, only the value at pH = 3 is shown.
390) This paper supersedes earlier work with more concentrated solutions (Butler et al., 1933).
393) The H298 and A, B, C data listed in Table 5-4 of Burkholder et al. (2019) are inconsistent, with 10 % difference.
394) The H298 and A, B, C data listed in Table 5-4 of Burkholder et al. (2015) are inconsistent, with 10 % difference.
395) Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 8 % difference.
396) The H298 and A, B, C data listed in Table 5.4 of Sander et al. (2011) are inconsistent, with 10 % difference.

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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