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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 Please do not cite the old paper anymore.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 fluorine (F) → Organic fluorine → octafluorocyclobutane

FORMULA:C4F8
CAS RN:115-25-3
STRUCTURE
(FROM NIST):
InChIKey:BCCOBQSFUDVTJQ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.2×10−6 3000 Clever et al. (2005) L 623) 624)
1.3×10−6 3300 Scharlin and Battino (1994) M 625)
1.2×10−6 Park et al. (1982) M
1.2×10−6 3000 Wen and Muccitelli (1979) M 626)
1.2×10−6 Duchowicz et al. (2020) V 187)
2.5×10−6 Yaws (2003) X 238) 374)
1.6×10−6 Hayer et al. (2022) Q 20)
3.9×10−3 Duchowicz et al. (2020) Q
1.0×10−4 Gharagheizi et al. (2012) Q
1.3×10−7 Zhang et al. (2010) Q 288) 289)
1.6×10−6 Zhang et al. (2010) Q 288) 290)
2.2×10−6 Zhang et al. (2010) Q 288) 291)
1.0×10−6 Zhang et al. (2010) Q 288) 292)
2.6×10−6 Gharagheizi et al. (2010) Q 247)
9.2×10−6 Hilal et al. (2008) Q
4500 Kühne et al. (2005) Q
3800 Kühne et al. (2005) ?
2.6×10−6 Yaws (1999) ? 21) 374)
2.5×10−6 Yaws and Yang (1992) ? 21) 374)

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

  • Clever, H. L., Battino, R., Jaselskis, B., Yampol’skii, Y. P., Jaselskis, B., Scharlin, P., & Young, C. L.: IUPAC-NIST solubility data series. 80. Gaseous fluorides of boron, nitrogen, sulfur, carbon, and silicon and solid xenon fluorides in all solvents, J. Phys. Chem. Ref. Data, 34, 201–438, doi:10.1063/1.1794762 (2005).
  • 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).
  • 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).
  • 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).
  • 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).
  • Park, T., Rettich, T. R., Battino, R., Peterson, D., & Wilhelm, E.: Solubility of gases in liquids. 14. Bunsen coefficients for several fluorine-containing gases (Freons) dissolved in water at 298.15K, J. Chem. Eng. Data, 27, 324–326, doi:10.1021/JE00029A027 (1982).
  • Scharlin, P. & Battino, R.: Solubility of CCl2F2, CClF3, CF4 and c-C4F8 in H2O and D2O at 288 to 318 K and 101.325kPa. Thermodynamics of transfer of gases from H2O to D2O, Fluid Phase Equilib., 95, 137–147, doi:10.1016/0378-3812(94)80066-9 (1994).
  • Wen, W.-Y. & Muccitelli, J. A.: Thermodynamics of some perfluorocarbon gases in water, J. Solution Chem., 8, 225–246, doi:10.1007/BF00648882 (1979).
  • 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).
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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

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.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
238) Value given here as quoted by Gharagheizi et al. (2010).
247) Calculated using a combination of a group contribution method and neural networks.
288) Data taken from the supplement.
289) Calculated using the EPI Suite (v4.0) method.
290) Calculated using the SPARC (v4.2) method.
291) Calculated using the COSMOtherm (v2.1) method.
292) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
374) Value at T = 299 K.
623) The data from Clever et al. (2005) were fitted to the three-parameter equation: Hscp= exp( −588.11467 +28143.61522/T +84.26598 ln(T)) mol m−3 Pa−1, with T in K.
624) In their Table 13, Clever et al. (2005) list Ostwald coefficients that are probably incorrect by a factor of 100. Therefore, these values are not used. Instead, Hs is calculated using the amount fraction x1 from the same table.
625) The data from Scharlin and Battino (1994) were fitted to the three-parameter equation: Hscp= exp( −630.69809 +30309.09484/T +90.46889 ln(T)) mol m−3 Pa−1, with T in K.
626) The data from Wen and Muccitelli (1979) were fitted to the three-parameter equation: Hscp= exp( −673.45393 +31915.35190/T +97.01332 ln(T)) mol m−3 Pa−1, with T in K.

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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