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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 Please do not cite the old paper anymore.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) → Heterocycles with oxygen → 1,4-dioxane

FORMULA:C4H8O2
TRIVIAL NAME: dioxane
CAS RN:123-91-1
STRUCTURE
(FROM NIST):
InChIKey:RYHBNJHYFVUHQT-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8 5800 Brockbank (2013) L 1)
2.3 6600 Hiatt (2013) M
2.0 5800 Ondo and Dohnal (2007) M 1)
2.0 Welke et al. (1998) M
1.4 5100 Kolb et al. (1992) M 278)
2.1 Park et al. (1987) M
4.4 Ioffe et al. (1984) M 81)
1.4 Friant and Suffet (1979) M 38)
2.2 Rohrschneider (1973) M
1.9 Hwang et al. (1992) V
1.1 Amoore and Buttery (1978) V
2.0 5800 Cabani et al. (1971b) T
1.1 Hayer et al. (2022) Q 20)
1.1×10−1 Keshavarz et al. (2022) Q
2.8 Duchowicz et al. (2020) Q 185)
7.8×10−1 Raventos-Duran et al. (2010) Q 243) 244)
1.2×101 Raventos-Duran et al. (2010) Q 245)
1.6 Raventos-Duran et al. (2010) Q 246)
3.3 Hilal et al. (2008) Q
1.3 Modarresi et al. (2007) Q 68)
5200 Kühne et al. (2005) Q
1.5 English and Carroll (2001) Q 231) 232)
8.2×10−1 Russell et al. (1992) Q 280)
2.1 Duchowicz et al. (2020) ? 21) 186)
6100 Kühne et al. (2005) ?
1.8 Yaws (1999) ? 21)
2.0 Betterton (1992) ? 535)
2.2 Betterton (1992) ? 536)
1.4 Yaws and Yang (1992) ? 21)

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

  • 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).
  • Betterton, E. A.: Henry’s law constants of soluble and moderately soluble organic gases: Effects on aqueous phase chemistry, Adv. Environ. Sci. Technol., 24, 1–50 (1992).
  • 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).
  • Cabani, S., Conti, G., & Lepori, L.: Thermodynamic study on aqueous dilute solutions of organic compounds. Part 2. – Cyclic ethers, Trans. Faraday Soc., 67, 1943–1950, doi:10.1039/TF9716701943 (1971b).
  • 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).
  • 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).
  • Friant, S. L. & Suffet, I. H.: Interactive effects of temperature, salt concentration, and pH on head space analysis for isolating volatile trace organics in aqueous environmental samples, Anal. Chem., 51, 2167–2172, doi:10.1021/AC50049A027 (1979).
  • 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).
  • 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).
  • 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).
  • Ioffe, B. V., Kostkina, M. I., & Vitenberg, A. G.: Preparation of standard vapor-gas mixtures for gas chromatography: discontinuous gas extraction, Anal. Chem., 56, 2500–2503, doi:10.1021/AC00277A053 (1984).
  • 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).
  • Kolb, B., Welter, C., & Bichler, C.: Determination of partition coefficients by automatic equilibrium headspace gas chromatography by vapor phase calibration, Chromatographia, 34, 235–240, doi:10.1007/BF02268351 (1992).
  • 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).
  • 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).
  • Ondo, D. & Dohnal, V.: Temperature dependence of limiting activity coefficients and Henry’s law constants of cyclic and open-chain ethers in water, Fluid Phase Equilib., 262, 121–136, doi:10.1016/J.FLUID.2007.08.013 (2007).
  • Park, J. H., Hussam, A., Couasnon, P., Fritz, D., & Carr, P. W.: Experimental reexamination of selected partition coefficients from Rohrschneider’s data set, Anal. Chem., 59, 1970–1976, doi:10.1021/AC00142A016 (1987).
  • 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).
  • Rohrschneider, L.: Solvent characterization by gas-liquid partition coefficients of selected solutes, Anal. Chem., 45, 1241–1247, doi:10.1021/AC60329A023 (1973).
  • 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).
  • Welke, B., Ettlinger, K., & Riederer, M.: Sorption of volatile organic chemicals in plant surfaces, Environ. Sci. Technol., 32, 1099–1104, doi:10.1021/ES970763V (1998).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
  • 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.
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.
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.
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.
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.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
278) Extrapolated from data measured between 40 °C and 80 °C.
280) Value from the training set.
535) Betterton (1992) gives Hine and Weimar (1965) as the source. However, no data were found in that reference.
536) Betterton (1992) gives Vitenberg et al. (1975) as the source. However, no data were found in that reference.

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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