Henry's Law Constants

Rolf Sander

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 Please do not cite the old paper anymore.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) → Alcohols (ROH) → 4-(1,1,3,3-tetramethylbutyl)-phenol

FORMULA:	C₁₄H₂₂O
TRIVIAL NAME:	p-tert-octylphenol
CAS RN:	140-66-9
STRUCTURE (FROM NIST):
InChIKey:	ISAVYTVYFVQUDY-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.3	9000	Xie et al. (2004)	M
1.4		HSDB (2015)	Q	100)
2.2		Zhang et al. (2010)	Q	288) 289)
2.3		Zhang et al. (2010)	Q	288) 290)
1.0×10¹		Zhang et al. (2010)	Q	288) 291)
1.8		Zhang et al. (2010)	Q	288) 292)

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

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).
Xie, Z., Le Calvé, S., Feigenbrugel, V., Preuß, T. G., Vinken, R., Ebinghaus, R., & Ruck, W.: Henry’s law constants measurements of the nonylphenol isomer 4(3’,5’-dimethyl-3’-heptyl)-phenol, tertiary octylphenol and γ-hexachlorocyclohexane between 278 and 298 K, Atmos. Environ., 38, 4859–4868, doi:10.1016/J.ATMOSENV.2004.05.013 (2004).
Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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

100)	Calculated based on the method by Meylan and Howard (1991).
288)	Data taken from the supplement.
289)	Calculated using the EPI Suite (v4.0) method.
290)	Calculated using the SPARC (v4.2) method.
291)	Calculated using the COSMOtherm (v2.1) method.
292)	Calculated using the ABSOLV (ADMEBoxes v4.1) method.

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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