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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 Please do not cite the old paper anymore.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) → Aldehydes (RCHO) → ethanal

FORMULA:CH3CHO
TRIVIAL NAME: acetaldehyde
CAS RN:75-07-0
STRUCTURE
(FROM NIST):
InChIKey:IKHGUXGNUITLKF-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.3×10−1 5900 Burkholder et al. (2019) L 462)
1.3×10−1 5900 Burkholder et al. (2015) L 462)
1.5×10−1 5600 Brockbank (2013) L
1.3×10−1 5900 Sander et al. (2011) L
1.3×10−1 5900 Sander et al. (2006) L
1.3×10−1 5700 Staudinger and Roberts (2001) L
1.4×10−1 5600 Staudinger and Roberts (1996) L
1.7×10−1 5600 Wieland et al. (2015) M 463)
1.5×10−1 6400 Ji and Evans (2007) M
1.1×10−1 Straver and de Loos (2005) M
1.5×10−1 Marin et al. (1999) M
1.3×10−1 5700 Benkelberg et al. (1995) M
1.7×10−1 5000 Zhou and Mopper (1990) M 458)
7.1×10−2 Guitart et al. (1989) M 14)
1.2×10−1 6300 Betterton and Hoffmann (1988) M 462)
1.2×10−1 5800 Snider and Dawson (1985) M
8.3×10−2 Richon et al. (1985) M 38)
1.6×10−1 Mazza (1980) M
2.5×10−1 Vitenberg et al. (1974) M 375)
1.5×10−1 Buttery et al. (1969) M
1.2×10−1 Marin et al. (1999) V
1.2×10−1 Hwang et al. (1992) V
7.8×10−2 Yaws (2003) X 259)
1.7×10−2 4500 Janini and Quaddora (1986) X 299)
1.7×10−1 4700 Goldstein (1982) X 299)
1.5×10−1 Gaffney and Senum (1984) X 391)
1.5×10−1 Pierotti et al. (1959) X 464)
1.8×10−1 Dupeux et al. (2022) Q 260)
9.0×10−2 Keshavarz et al. (2022) Q
9.8×10−2 Duchowicz et al. (2020) Q
9.8×10−2 Wang et al. (2017) Q 81) 239)
3.4×10−1 Wang et al. (2017) Q 81) 240)
1.3×10−1 Wang et al. (2017) Q 81) 241)
1.5×10−1 Li et al. (2014) Q 242)
1.6×10−1 Raventos-Duran et al. (2010) Q 243) 244)
3.9×10−1 Raventos-Duran et al. (2010) Q 245)
1.6×10−1 Raventos-Duran et al. (2010) Q 246)
1.1×10−1 Hilal et al. (2008) Q
1.0×10−1 Modarresi et al. (2007) Q 68)
5200 Kühne et al. (2005) Q
1.5×10−1 Yaffe et al. (2003) Q 249) 250)
6.6×10−2 Yao et al. (2002) Q 230)
1.4×10−1 English and Carroll (2001) Q 231) 232)
1.4×10−1 Marin et al. (1999) Q
7.7×10−2 Katritzky et al. (1998) Q
1.5×10−1 Nirmalakhandan et al. (1997) Q
1.3×10−1 Suzuki et al. (1992) Q 233)
1.5×10−1 Duchowicz et al. (2020) ? 21) 186)
1.5×10−1 Mackay et al. (2006c) ? 21)
5800 Kühne et al. (2005) ?
1.0×10−1 Yaws (1999) ? 21)
9.8×10−2 Yaws and Yang (1992) ? 21)
1.5×10−1 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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  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
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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).
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry’s law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA (1982).
  • 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).
  • 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).
  • Janini, G. M. & Quaddora, L. A.: Determination of activity coefficients of oxygenated hydrocarbons by liquid-liquid chromatography, J. Liq. Chromatogr., 9, 39–53, doi:10.1080/01483918608076621 (1986).
  • Ji, C. & Evans, E. M.: Using an internal standard method to determine Henry’s law constants, Environ. Toxicol. Chem., 26, 231–236, doi:10.1897/06-339R.1 (2007).
  • 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, 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., 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).
  • Marin, M., Baek, I., & Taylor, A. J.: Volatile release from aqueous solutions under dynamic headspace dilution conditions, J. Agric. Food Chem., 47, 4750–4755, doi:10.1021/JF990470G (1999).
  • 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).
  • 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., 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).
  • Pierotti, G. J., Deal, C. H., & Derr, E. L.: Activity coefficients and molecular structure, Ind. Eng. Chem., 51, 95–102, doi:10.1021/IE50589A048, (data available in supplement, document no. 5782, American Documentation Institute, Library of Congress, Washington, D.C.) (1959).
  • 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).
  • 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).
  • Staudinger, J. & Roberts, P. V.: A critical review of Henry’s law constants for environmental applications, Crit. Rev. Environ. Sci. Technol., 26, 205–297, doi:10.1080/10643389609388492 (1996).
  • Staudinger, J. & Roberts, P. V.: A critical compilation of Henry’s law constant temperature dependence relations for organic compounds in dilute aqueous solutions, Chemosphere, 44, 561–576, doi:10.1016/S0045-6535(00)00505-1 (2001).
  • 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).
  • Vitenberg, A. G., Ioffe, B. V., & Borisov, V. N.: Application of phase equilibria to gas chromatographic trace analysis, Chromatographia, 7, 610–619, doi:10.1007/BF02269053 (1974).
  • 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).
  • Wieland, F., Neff, A., Gloess, A. N., Poisson, L., Atlan, S., Larrain, D., Prêtre, D., Blank, I., & Yeretzian, C.: Temperature dependence of Henry’s law constants: An automated, high-throughput gas stripping cell design coupled to PTR-ToF-MS, Int. J. Mass Spectrom., 387, 69–77, doi:10.1016/J.IJMS.2015.07.015 (2015).
  • 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).
  • Zhou, X. & Mopper, K.: Apparent partition coefficients of 15 carbonyl compounds between air and seawater and between air and freshwater; Implications for air-sea exchange, Environ. Sci. Technol., 24, 1864–1869, doi:10.1021/ES00082A013 (1990).

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

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.
38) Value at T = 303 K.
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.
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.
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.
299) Value given here as quoted by Staudinger and Roberts (1996).
375) Value at T = 283 K.
391) Value given here as quoted by Gaffney et al. (1987).
458) Data from Table 1 by Zhou and Mopper (1990) were used to redo the regression analysis. The data for acetone in their Table 2 are incorrect.
462) Effective value that takes into account the hydration of the aldehyde:
Hs= ([RCHO]+[RCH(OH)2])/p(RCHO).
463) The data from Wieland et al. (2015) were fitted to the three-parameter equation: Hscp= exp( 25.01220 +3596.11696/T −6.81730 ln(T)) mol m−3 Pa−1, with T in K.
464) Value given here as quoted by Bone et al. (1983).

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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