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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 Please do not cite the old paper anymore.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 oxygen (O) → Peroxides (ROOH) and peroxy radicals (ROO) → methyl hydroperoxide

FORMULA:CH3OOH
TRIVIAL NAME: methyl peroxide
CAS RN:3031-73-0
STRUCTURE
(FROM NIST):
InChIKey:MEUKEBNAABNAEX-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
3.0 5300 Burkholder et al. (2019) L
3.0 5300 Burkholder et al. (2015) L
3.0 5200 Brockbank (2013) L
2.9 5200 Warneck and Williams (2012) L
3.0 5300 Sander et al. (2011) L
3.0 5300 Sander et al. (2006) L
3.1 5300 Staudinger and Roberts (2001) L
2.5 4400 Li et al. (2004) M
> 6.9 Magi et al. (1997) M 450)
1.2×101 Sauer (1997) M 451)
3.1 5200 O’Sullivan et al. (1996) M
3.0 5300 Lind and Kok (1994) M 53)
1.0×101 Wang et al. (2017) Q 81) 239)
1.0×101 Wang et al. (2017) Q 81) 240)
6.2 Wang et al. (2017) Q 81) 241)
4.9 Raventos-Duran et al. (2010) Q 244) 272)
1.2 Raventos-Duran et al. (2010) Q 245)
1.6 Raventos-Duran et al. (2010) Q 246)
9.0×10−1 Hilal et al. (2008) Q
1.3×101 Modarresi et al. (2007) Q 68)
6200 Kühne et al. (2005) Q
5200 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

  • Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
  • 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).
  • 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).
  • 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).
  • Li, S., Chen, Z., & Shi, F.: Determination of Henry’s Law constant for methyl hydroperoxide by long path FTIR, Prog. Nat. Sci., 14, 765–769, doi:10.1080/10020070412331344291 (2004).
  • Lind, J. A. & Kok, G. L.: Correction to “Henry’s law determinations for aqueous solutions of hydrogen peroxide, methylhydroperoxide, and peroxyacetic acid” by John A. Lind and Gregory L. Kok, J. Geophys. Res., 99, 21 119, doi:10.1029/94JD01155 (1994).
  • Magi, L., Schweitzer, F., Pallares, C., Cherif, S., Mirabel, P., & George, C.: Investigation of the uptake rate of ozone and methyl hydroperoxide by water surfaces, J. Phys. Chem. A, 101, 4943–4949, doi:10.1021/JP970646M (1997).
  • 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).
  • O’Sullivan, D. W., Lee, M., Noone, B. C., & Heikes, B. G.: Henry’s law constant determinations for hydrogen peroxide, methyl hydroperoxide, hydroxymethyl hydroperoxide, ethyl hydroperoxide, and peroxyacetic acid, J. Phys. Chem., 100, 3241–3247, doi:10.1021/JP951168N (1996).
  • 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).
  • Sauer, F.: Bestimmung von H2O2 und organischen Peroxiden in Labor- und Feldmessungen mittels Umkehrphasen-Hochdruck-Flüssigkeitschromatographie und enzymatischer Nachsäulenderivatisierung, Ph.D. thesis, Johannes Gutenberg-Universität, Mainz, Germany (1997).
  • Staudinger, J. & Roberts, P. V.: A critical compilation of Henry’s law constant temperature dependence relations for organic compounds in dilute aqueous solutions, Chemosphere, 44, 561–576, doi:10.1016/S0045-6535(00)00505-1 (2001).
  • 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).

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

53) This value is a correction of the solubility published by Lind and Kok (1986).
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.
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.
450) Value for the temperature range from 261 K to 281 K.
451) Value at T = 278 K.

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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