MPG

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


Home

Henry's Law Constants

Notes

References

Download

Errata

Contact, Imprint, Acknowledgements


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 Please do not cite the old paper anymore.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 ConstantsOrganic species with nitrogen (N)Nitro compounds (RNO2) → 3-methyl-2-nitrophenol

FORMULA:C7H7NO3
CAS RN:4920-77-8
STRUCTURE
(FROM NIST):
InChIKey:QIORDSKCCHRSSD-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.2 Tremp et al. (1993) M 12)
2.4 Schwarzenbach et al. (1988) V 12)
1.9×102 Modarresi et al. (2007) Q 68)
4700 Kühne et al. (2005) Q
4200 Kühne et al. (2005) ?

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

  • 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).
  • Schwarzenbach, R. P., Stierli, R., Folsom, B. R., & Zeyer, J.: Compound properties relevant for assessing the environmental partitioning of nitrophenols, Environ. Sci. Technol., 22, 83–92, doi:10.1021/ES00166A009 (1988).
  • Tremp, J., Mattrel, P., Fingler, S., & Giger, W.: Phenols and nitrophenols as tropospheric pollutants: Emissions from automobile exhausts and phase transfer in the atmosphere, Water Air Soil Pollut., 68, 113–123, doi:10.1007/BF00479396 (1993).

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.
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.

The numbers of the notes are the same as in Sander (2023). References cited in the notes can be found here.

* * *

Search Henry's Law Database

Species Search:

Identifier Search:

Reference Search:

* * *

Convert Henry's Law Constants

Convert:

* * *