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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 Please do not cite the old paper anymore.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) → peroxyacetyl nitrate

FORMULA:CH3COOONO2
TRIVIAL NAME: PAN
CAS RN:2278-22-0
STRUCTURE
(FROM NIST):
InChIKey:VGQXTTSVLMQFHM-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
2.8×10−2 5700 Burkholder et al. (2019) L
2.8×10−2 5700 Burkholder et al. (2015) L
2.9×10−2 5700 Warneck and Williams (2012) L
2.8×10−2 5700 Sander et al. (2011) L
2.8×10−2 5700 Sander et al. (2006) L
2.9×10−2 5800 Leu and Zhang (1999) L
3.0×10−2 5600 Easterbrook et al. (2023) M
2.3×10−2 4800 Frenzel et al. (2000) M
4.0×10−2 Kames and Schurath (1995) M 12)
2.8×10−2 6500 Kames et al. (1991) M
4.9×10−2 Holdren et al. (1984) M 375)
3.6×10−2 Gaffney and Senum (1984) X 391)
2.9×10−2 5900 Pandis and Seinfeld (1989) C
3.6×10−2 Schwartz (1986) C 88)
6.8×10−2 Keshavarz et al. (2022) Q
6.1×10−1 Duchowicz et al. (2020) Q 185)
4.9 Wang et al. (2017) Q 81) 239)
1.0×101 Wang et al. (2017) Q 81) 240)
7.4×10−4 Wang et al. (2017) Q 81) 241)
3.1×10−2 Raventos-Duran et al. (2010) Q 244) 272)
4.9 Raventos-Duran et al. (2010) Q 245)
7.8×10−2 Raventos-Duran et al. (2010) Q 246)
2.2 Hilal et al. (2008) Q
3.2 Modarresi et al. (2007) Q 68)
4800 Kühne et al. (2005) Q
3.6×10−2 Duchowicz et al. (2020) ? 21) 186)
6300 Kühne et al. (2005) ?
Warneck et al. (1996) ? 585)
Schurath et al. (1996) W 586)

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).
  • 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).
  • Easterbrook, K. D., Vona, M. A., Nayebi-Astaneh, K., Miller, A. M., & Osthoff, H. D.: Measurement of Henry’s law and liquid-phase loss rate constants of peroxypropionic nitric anhydride (PPN) in deionized water and in n-octanol, Atmos. Chem. Phys., 23, 311–322, doi:10.5194/ACP-23-311-2023 (2023).
  • Frenzel, A., Kutsuna, S., Takeuchi, K., & Ibusuki, T.: Solubility and reactivity of peroxyacetyl nitrate (PAN) in dilute aqueous salt solutions and in sulphuric acid, Atmos. Environ., 34, 3641–3644, doi:10.1016/S1352-2310(00)00132-1 (2000).
  • Gaffney, J. S. & Senum, G. I.: Peroxides, peracids, aldehydes, and PANs and their links to natural and anthropogenic organic sources, in: Gas-Liquid Chemistry of Natural Waters, edited by Newman, L., pp. 5–1–5–7, NTIS TIC-4500, UC-11, BNL 51757 Brookhaven National Laboratory (1984).
  • 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).
  • Holdren, M. W., Spicer, C. W., & Hales, J. M.: Peroxyacetyl nitrate solubility and decomposition rate in acidic water, Atmos. Environ., 18, 1171–1173, doi:10.1016/0004-6981(84)90148-3 (1984).
  • Kames, J. & Schurath, U.: Henry’s law and hydrolysis-rate constants for peroxyacyl nitrates (PANs) using a homogeneous gas-phase source, J. Atmos. Chem., 21, 151–164, doi:10.1007/BF00696578 (1995).
  • Kames, J., Schweighoefer, S., & Schurath, U.: Henry’s law constant and hydrolysis of peroxyacetyl nitrate (PAN), J. Atmos. Chem., 12, 169–180, doi:10.1007/BF00115778 (1991).
  • 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).
  • 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).
  • Leu, M.-T. & Zhang, R.: Solubilities of CH3C(O)O2NO2 and HO2NO2 in water and liquid H2SO4, Geophys. Res. Lett., 26, 1129–1132, doi:10.1029/1999GL900158 (1999).
  • 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).
  • Pandis, S. N. & Seinfeld, J. H.: Sensitivity analysis of a chemical mechanism for aqueous-phase atmospheric chemistry, J. Geophys. Res., 94, 1105–1126, doi:10.1029/JD094ID01P01105 (1989).
  • 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).
  • Schurath, U., Bongartz, A., Kames, J., Wunderlich, C., & Carstens, T.: Chapter 6.4: Laboratory determination of physico-chemical rate parameters pertinent to mass transfer into cloud and fog droplets, in: Heterogeneous and Liquid-Phase Processes, edited by Warneck, P., pp. 182–189, Springer Verlag, Berlin, doi:10.1007/978-3-642-61445-3_6 (1996).
  • Schwartz, S. E.: Mass-transport considerations pertinent to aqueous phase reactions of gases in liquid-water clouds, in: Chemistry of Multiphase Atmospheric Systems, NATO ASI Series, Vol. G6, edited by Jaeschke, W., pp. 415–471, Springer Verlag, Berlin, doi:10.1007/978-3-642-70627-1_16 (1986).
  • 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).
  • Warneck, P. & Williams, J.: The Atmospheric Chemist’s Companion: Numerical Data for Use in the Atmospheric Sciences, Springer Verlag, doi:10.1007/978-94-007-2275-0 (2012).
  • Warneck, P., Mirabel, P., Salmon, G. A., van Eldik, R., Vinckier, C., Wannowius, K. J., & Zetzsch, C.: Chapter 2: Review of the activities and achievements of the EUROTRAC subproject HALIPP, in: Heterogeneous and Liquid-Phase Processes, edited by Warneck, P., pp. 7–74, Springer Verlag, Berlin, doi:10.1007/978-3-642-61445-3_2 (1996).

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.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
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.
88) Value at T = 295 K.
185) Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
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.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
272) Value from the validation dataset.
375) Value at T = 283 K.
391) Value given here as quoted by Gaffney et al. (1987).
585) Comparing the value with that from the cited publication (Kames and Schurath, 1995), it can be seen that the unit and the temperature listed in Table 3 of Warneck et al. (1996) are incorrect.
586) The data from Kames and Schurath (1995) for peroxyacetyl nitrate are incorrectly cited by Schurath et al. (1996).

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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