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Henry's Law Constants

Rolf Sander

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Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

Notes

References

Errata

Contact, Impressum, Acknowledgements

When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015

Henry's Law Constants → Organic species with oxygen (O) → Alcohols (ROH) → 1-hydroxy-2-methylbenzene

FORMULA:HOC6H4CH3
TRIVIAL NAME: 2-cresol; o-cresol
CAS RN:95-48-7
STRUCTURE
(FROM NIST):
InChIKey:QWVGKYWNOKOFNN-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
4.2 8500 Feigenbrugel et al. 2004b M
1.1×101 6700 Harrison et al. 2002 M
6.3 Altschuh et al. 1999 M
5.6 5800 Dohnal and Fenclová 1995 M
7.1 Tremp et al. 1993 M 9)
8.2 7300 Parsons et al. 1972 M 168)
Mackay et al. 2006c V 171)
6.2 Lide and Frederikse 1995 V
6.4 Mackay et al. 1995 V
3.5×101 Leuenberger et al. 1985 V 167)
2.6 4600 Janini and Quaddora 1986 X 116)
6.2 Howard 1989 X 169)
8.2 Gaffney and Senum 1984 X 153)
8.3 Schüürmann 2000 C 7)
5.3 Hilal et al. 2008 Q
6500 Kühne et al. 2005 Q
7.2 Nirmalakhandan and Speece 1988a Q
8100 Kühne et al. 2005 ?
1.2×101 Yaws and Yang 1992 ? 9) 92)
8.0 Abraham et al. 1990 ?

References

  • Abraham, M. H., Whiting, G. S., Fuchs, R., and Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291-300, doi:10.1039/P29900000291, 1990.
  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., and Piringer, O. G.: Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871-1887, doi:10.1016/S0045-6535(99)00082-X, 1999.
  • Dohnal, V. and Fenclová, D.: Air-water partitioning and aqueous solubility of phenols, J. Chem. Eng. Data, 40, 478-483, doi:10.1021/JE00018A027, 1995.
  • Feigenbrugel, V., Le Calvé, S., Mirabel, P., and Louis, F.: Henry's law constant measurements for phenol, o-, m-, and p-cresol as a function of temperature, Atmos. Environ., 38, 5577-5588, doi:10.1016/J.ATMOSENV.2004.06.025, 2004b.
  • Gaffney, J. S. and 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.
  • Harrison, M. A. J., Cape, J. N., and Heal, M. R.: Experimentally determined Henry's Law coefficients of phenol, 2-methylphenol and 2-nitrophenol in the temperature range 281-302 K, Atmos. Environ., 36, 1843-1851, doi:10.1016/S1352-2310(02)00137-1, 2002.
  • Hilal, S. H., Ayyampalayam, S. N., and 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.
  • Howard, P. H.: Handbook of Environmental fate and exposure data for organic chemicals. Vol. I: Large production and priority pollutants, Lewis Publishers Inc. Chelsea, Michigan, 1989.
  • Janini, G. M. and Quaddora, L. A.: Determination of activity coefficients of oxygenated hydrocarbons by liquid-liquid chromatography, J. Liq. Chromatogr., 9, 39-53, doi:10.1080/01483918608076621, 1986.
  • Kühne, R., Ebert, R.-U., and 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.
  • Leuenberger, C., Ligocki, M. P., and Pankow, J. F.: Trace organic compounds in rain: 4. Identities, concentrations, and scavenging mechanisms for phenols in urban air and rain, Environ. Sci. Technol., 19, 1053-1058, doi:10.1021/ES00141A005, 1985.
  • Lide, D. R. and Frederikse, H. P. R., eds.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, 1995.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds , Lewis Publishers, Boca Raton, 1995.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds , CRC/Taylor & Francis Group, 2006c.
  • Nirmalakhandan, N. N. and Speece, R. E.: QSAR model for predicting Henry's constant, Environ. Sci. Technol., 22, 1349-1357, doi:10.1021/ES00176A016, 1988a.
  • Parsons, G. H., Rochester, C. H., Rostron, A., and Sykes, P. C.: The thermodynamics of hydration of phenols, J. Chem. Soc. Perkin Trans. 2, pp. 136-138, doi:10.1039/P29720000136, 1972.
  • Schüürmann, G.: Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models, J. Comput. Chem., 21, 17-34, doi:10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5, 2000.
  • Tremp, J., Mattrel, P., Fingler, S., and 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.
  • Yaws, C. L. and Yang, H.-C.: Henry's law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181-206, Gulf Publishing Company, Houston, TX, 1992.

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 (2015) for further details.

Notes

7) Several references are given in the list of Henry's law constants but not assigned to specific species.
9) Value at T = 293 K.
92) Yaws and Yang (1992) give several references for the Henry's law constants but don't assign them to specific species.
116) Value given here as quoted by Staudinger and Roberts (1996).
153) Value given here as quoted by Gaffney et al. (1987).
167) Value at T = 281 K.
168) It is assumed here that the thermodynamic data refers to the units [mol dm−3] and [atm] as standard states.
169) Value given here as quoted by Shiu et al. (1994).
171) Mackay et al. (2006c) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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