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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 Please do not cite the old paper anymore.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 → Hydrocarbons (C, H) → Polynuclear aromatics → benzo[e]pyrene

FORMULA:C20H12
CAS RN:192-97-2
STRUCTURE
(FROM NIST):
InChIKey:TXVHTIQJNYSSKO-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.3×101 Duchowicz et al. (2020) V 187)
3.3×101 HSDB (2015) V
2.1×101 Mackay et al. (2006a) V
2.7 8300 Paasivirta et al. (1999) T
1.2 Duchowicz et al. (2020) Q
1.5×101 Ferreira (2001) Q 12)
Shiu and Ma (2000) W 362)

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

  • 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).
  • Ferreira, M. M. C.: Polycyclic aromatic hydrocarbons: a QSPR study, Chemosphere, 44, 125–146, doi:10.1016/S0045-6535(00)00275-7 (2001).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., & Wania, F.: Estimation of vapor pressures, solubilities and Henry’s law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811–832, doi:10.1016/S0045-6535(99)00016-8 (1999).
  • Shiu, W. Y. & Ma, K.-C.: Temperature dependence of physical-chemical properties of selected chemicals of environmental interest. I. mononuclear and polynuclear aromatic hydrocarbons, J. Phys. Chem. Ref. Data, 29, 41–130, doi:10.1063/1.556055 (2000).

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

12) Value at T = 293 K.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
362) Because of discrepancies between the values shown in Tables 4 and 5 of Shiu and Ma (2000), the data are not used here.

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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