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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 Please do not cite the old paper anymore.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) → Nitro compounds (RNO2) → 2-nitrophenol

FORMULA:HOC6H4(NO2)
CAS RN:88-75-5
STRUCTURE
(FROM NIST):
InChIKey:IQUPABOKLQSFBK-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
9.9 Chao et al. (2017) M
1.4 5700 Guo and Brimblecombe (2007) M
8.3×10−1 6300 Harrison et al. (2002) M
8.9×10−1 6300 Müller and Heal (2001) M
7.7×10−1 Tremp et al. (1993) M 12)
6.1×10−1 Mackay et al. (2006c) V
2.9 Lide and Frederikse (1995) V
7.9×10−1 Riederer (1990) V
7.3×10−1 Schwarzenbach et al. (1988) V 12)
2.8 Leuenberger et al. (1985) V 418)
9.2×10−1 Abraham et al. (1994a) R
6.9×10−1 4600 Goldstein (1982) X 299)
1.3 Ryan et al. (1988) C
1.1 Abraham et al. (2019) Q
6.6 Wang et al. (2017) Q 81) 239)
2.0 Wang et al. (2017) Q 81) 240)
2.1×10−1 Wang et al. (2017) Q 81) 241)
3.9×10−1 Raventos-Duran et al. (2010) Q 243) 244)
7.8×10−1 Raventos-Duran et al. (2010) Q 245)
1.6 Raventos-Duran et al. (2010) Q 246)
5.3 Hilal et al. (2008) Q
4400 Kühne et al. (2005) Q
3.5×101 Katritzky et al. (1998) Q
1.5×104 Nirmalakhandan et al. (1997) Q
6300 Kühne et al. (2005) ?
7.0×10−1 Abraham et al. (1990) ?

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

  • Abraham, M. H., Whiting, G. S., Fuchs, R., & 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).
  • Abraham, M. H., Andonian-Haftvan, J., Whiting, G. S., Leo, A., & Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777–1791, doi:10.1039/P29940001777 (1994a).
  • Abraham, M. H., Acree Jr., W. E., Hoekman, D., Leo, A. J., & Medlin, M. L.: A new method for the determination of Henry’s law constants (air–water-partition coefficients), Fluid Phase Equilib., 502, 112 300, doi:10.1016/J.FLUID.2019.112300 (2019).
  • Chao, H.-P., Lee, J.-F., & Chiou, C. T.: Determination of the Henry’s law constants of low-volatility compounds via the measured air-phase transfer coefficients, Wat. Res., 120, 238–244, doi:10.1016/J.WATRES.2017.04.074 (2017).
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry’s law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA (1982).
  • Guo, X. X. & Brimblecombe, P.: Henry’s law constants of phenol and mononitrophenols in water and aqueous sulfuric acid, Chemosphere, 68, 436–444, doi:10.1016/J.CHEMOSPHERE.2007.01.011 (2007).
  • Harrison, M. A. J., Cape, J. N., & 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., & 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).
  • Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
  • 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).
  • Leuenberger, C., Ligocki, M. P., & 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. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • Müller, B. & Heal, M. R.: The Henry’s law coefficient of 2-nitrophenol over the temperature range 278–303 K, Chemosphere, 45, 309–314, doi:10.1016/S0045-6535(00)00592-0 (2001).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • 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).
  • Riederer, M.: Estimating partitioning and transport of organic chemicals in the foliage/atmosphere system: discussion of a fugacity-based model, Environ. Sci. Technol., 24, 829–837, doi:10.1021/ES00076A006 (1990).
  • Ryan, J. A., Bell, R. M., Davidson, J. M., & O’Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299–2323, doi:10.1016/0045-6535(88)90142-7 (1988).
  • Schwarzenbach, R. P., Stierli, R., Folsom, B. R., & Zeyer, J.: Compound properties relevant for assessing the environmental partitioning of nitrophenols, Environ. Sci. Technol., 22, 83–92, doi:10.1021/ES00166A009 (1988).
  • Tremp, J., Mattrel, P., Fingler, S., & 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).
  • 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

12) Value at T = 293 K.
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.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
299) Value given here as quoted by Staudinger and Roberts (1996).
418) Value at T = 281 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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