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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 Please do not cite the old paper anymore.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 nitrogen (N) → Nitrates (RONO2) → 1,2-ethanediol dinitrate

FORMULA:O3NCH2CH2ONO2
TRIVIAL NAME: 1,2-ethane dinitrate
CAS RN:628-96-6
STRUCTURE
(FROM NIST):
InChIKey:UQXKXGWGFRWILX-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.3 Burkholder et al. (2019) L
6.3 Burkholder et al. (2015) L
6.3 Sander et al. (2011) L
6.3 Sander et al. (2006) L
7.8×10−1 Fischer and Ballschmiter (1998b) M 582)
6.3 Kames and Schurath (1992) M 12)
9.9×10−1 Raventos-Duran et al. (2010) Q 244) 272)
9.9 Raventos-Duran et al. (2010) Q 245)
1.6×101 Raventos-Duran et al. (2010) Q 246)
8.2 Hilal et al. (2008) Q
4.9×10−1 Modarresi et al. (2007) Q 68)

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

  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
  • Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
  • Fischer, R. G. & Ballschmiter, K.: Prediction of the environmental distribution of alkyl dinitrates – Chromatographic determination of vapor pressure p0, water solubility SH2O, gas-water partition coefficient KGW (Henry’s law constant) and octanol-water partition coefficient KOW, Fresenius J. Anal. Chem., 360, 769–776, doi:10.1007/S002160050803 (1998b).
  • 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).
  • Kames, J. & Schurath, U.: Alkyl nitrates and bifunctional nitrates of atmospheric interest: Henry’s law constants and their temperature dependencies, J. Atmos. Chem., 15, 79–95, doi:10.1007/BF00053611 (1992).
  • 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).
  • 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).
  • Sander, S. P., Friedl, R. R., Golden, D. M., Kurylo, M. J., Moortgat, G. K., Keller-Rudek, H., Wine, P. H., Ravishankara, A. R., Kolb, C. E., Molina, M. J., Finlayson-Pitts, B. J., Huie, R. E., & Orkin, V. L.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation Number 15, JPL Publication 06-2, Jet Propulsion Laboratory, Pasadena, CA, URL https://jpldataeval.jpl.nasa.gov (2006).
  • Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 17, JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2011).

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.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
272) Value from the validation dataset.
582) The same data were also published in Fischer and Ballschmiter (1998a).

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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