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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 Please do not cite the old paper anymore.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 chlorine (Cl) → Oxygenated chlorocarbons (C, H, O, Cl) → phosgene

FORMULA:CCl2O
CAS RN:75-44-5
STRUCTURE
(FROM NIST):
InChIKey:YGYAWVDWMABLBF-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
5.9×10−4 3800 De Bruyn et al. (1995a) M
6.8×10−4 4200 Manogue and Pigford (1960) M
7.0×10−4 Yaws (2003) X 238)
5.3×10−4 Hayer et al. (2022) Q 20)
8.8×10−3 Keshavarz et al. (2022) Q
6.1×10−2 Duchowicz et al. (2020) Q
3.7×10−1 Wang et al. (2017) Q 81) 239)
1.4×10−2 Wang et al. (2017) Q 81) 240)
1.1×10−4 Wang et al. (2017) Q 81) 241)
6.8×10−4 Gharagheizi et al. (2010) Q 247)
5.9×10−4 Duchowicz et al. (2020) ? 21) 186)
7.1×10−4 Yaws (1999) ? 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

  • De Bruyn, W. J., Shorter, J. A., Davidovits, P., Worsnop, D. R., Zahniser, M. S., & Kolb, C. E.: Uptake of haloacetyl and carbonyl halides by water surfaces, Environ. Sci. Technol., 29, 1179–1185, doi:10.1021/ES00005A007 (1995a).
  • 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).
  • 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).
  • 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).
  • Manogue, W. H. & Pigford, R. L.: The kinetics of the absorption of phosgene into water and aqueous solutions, AIChE J., 6, 494–500, doi:10.1002/AIC.690060329 (1960).
  • 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).
  • 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).

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.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
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.
247) Calculated using a combination of a group contribution method and neural networks.

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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