Henry's Law Constants

Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

Errata

Contact, Imprint, Acknowledgements

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 Please do not cite the old paper anymore.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) → Esters (RCOOR) → dimethyl phthalate

FORMULA:	C₁₀H₁₀O₄
CAS RN:	131-11-3
STRUCTURE (FROM NIST):
InChIKey:	NIQCNGHVCWTJSM-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
5.1×10¹	8000	Brockbank (2013)	L	1)
2.3×10¹		Chao et al. (2017)	M
5.0×10¹		Duchowicz et al. (2020)	V	187)
4.9×10¹		HSDB (2015)	V
9.3×10¹		Mackay et al. (2006c)	V
2.0×10¹		Saçan et al. (2005)	V
1.0×10²		Cousins and Mackay (2000)	V
8.1×10¹		Staples et al. (1997)	V
9.1×10¹		Lide and Frederikse (1995)	V
9.1×10¹		Mackay et al. (1995)	V
5.0×10¹		Hwang et al. (1992)	V
9.0		Wolfe et al. (1980)	V
8.8×10¹		Yaws (2003)	X	12) 238)
2.9×10¹		Goldstein (1982)	X	448)
3.0×10¹	5700	Goldstein (1982)	X	299)
2.3×10¹		McCarty (1980)	X	370)
5.0×10¹		Ryan et al. (1988)	C
2.2×10²		Duchowicz et al. (2020)	Q
4.9×10¹		Raventos-Duran et al. (2010)	Q	243) 244)
3.9×10²		Raventos-Duran et al. (2010)	Q	245)
4.9×10¹		Raventos-Duran et al. (2010)	Q	246)
8.2×10¹		Gharagheizi et al. (2010)	Q	247)
1.7×10²		Hilal et al. (2008)	Q
9.6		Saçan et al. (2005)	Q
5.4×10¹		Yaws (1999)	?	12) 21)

Data

The first column contains Henry's law solubility constant

H_{s}^{cp}

at the reference temperature of 298.15 K.
The second column contains the temperature dependence

d ln H_{s}^{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).
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).
Cousins, I. & Mackay, D.: Correlating the physical-chemical properties of phthalate esters using the ‘three solubility’ approach, Chemosphere, 41, 1389–1399, doi:10.1016/S0045-6535(00)00005-9 (2000).
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).
Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
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).
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).
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
Hwang, Y.-L., Olson, J. D., & Keller, II, G. E.: Steam stripping for removal of organic pollutants from water. 2. Vapor-liquid equilibrium data, Ind. Eng. Chem. Res., 31, 1759–1768, doi:10.1021/IE00007A022 (1992).
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.: 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, ISBN 1566700353 (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).
McCarty, P. L.: Organics in water – an engineering challenge, J. Environ. Eng. Div., 106, 1–17 (1980).
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).
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).
Saçan, M. T., Özkul, M., & Erdem, S. S.: Physico-chemical properties of PCDD/PCDFs and phthalate esters, SAR QSAR Environ. Res., 16, 443–459, doi:10.1080/10659360500320602 (2005).
Staples, C. A., Peterson, D. R., Parkerton, T. F., & Adams, W. J.: The environmental fate of phthalate esters: A literature review, Chemosphere, 35, 667–749, doi:10.1016/S0045-6535(97)00195-1 (1997).
Wolfe, N. L., Burns, L. A., & Steen, W. C.: Use of linear free energy relationships and an evaluative model to assess the fate and transport of phthalate esters in the aquatic environment, Chemosphere, 9, 393–402, doi:10.1016/0045-6535(80)90022-3 (1980).
Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).

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

1)	A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
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.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
238)	Value given here as quoted by Gharagheizi et al. (2010).
243)	Value from the training dataset.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
247)	Calculated using a combination of a group contribution method and neural networks.
299)	Value given here as quoted by Staudinger and Roberts (1996).
370)	Value given here as quoted by Petrasek et al. (1983).
448)	Value given here as quoted by Hilal et al. (2008).

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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Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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