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Henry's Law Constants

www.henrys-law.org

Rolf Sander

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 Please do not cite the old paper anymore.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) → 2-nitrooxy-1-butanol

FORMULA:C4H9O4N
CAS RN:147794-12-5
STRUCTURE
(FROM NIST):
InChIKey:YXMNEYKMHSBVTD-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
8.8×101 Treves et al. (2000) M 28)
5.9×101 9600 Shepson et al. (1996) M
1.0×102 Keshavarz et al. (2022) Q
1.7 Duchowicz et al. (2020) Q 300)
3.2×101 Wang et al. (2017) Q 81) 239)
1.6×102 Wang et al. (2017) Q 81) 240)
1.6 Wang et al. (2017) Q 81) 241)
2.5×101 Raventos-Duran et al. (2010) Q 243) 244)
6.2×101 Raventos-Duran et al. (2010) Q 245)
6.2×102 Raventos-Duran et al. (2010) Q 246)
6.0×101 Hilal et al. (2008) Q
5.4×101 Modarresi et al. (2007) Q 68)
5.9×101 Duchowicz et al. (2020) ? 21) 186)

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).
  • 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).
  • 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).
  • 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).
  • Shepson, P. B., Mackay, E., & Muthuramu, K.: Henry’s law constants and removal processes for several atmospheric β-hydroxy alkyl nitrates, Environ. Sci. Technol., 30, 3618–3623, doi:10.1021/ES960538Y (1996).
  • Treves, K., Shragina, L., & Rudich, Y.: Henry’s law constants of some β-, γ-, and δ-hydroxy nitrates of atmospheric interest, Environ. Sci. Technol., 34, 1197–1203, doi:10.1021/ES990558A (2000).
  • 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).

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

21) Several references are given in the list of Henry's law constants but not assigned to specific species.
28) Value at T = 291 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.
81) Value at T = 288 K.
186) Experimental value, extracted from HENRYWIN.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
300) Value from the test set for true external validation.

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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