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 Please do not cite the old paper anymore.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) → Polyols (R(OH)_n) → 1,2-butanediol

FORMULA:	C₄H₁₀O₂
CAS RN:	584-03-2
STRUCTURE (FROM NIST):
InChIKey:	BMRWNKZVCUKKSR-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.1×10³		Burkholder et al. (2019)	L	432)
2.1×10³		Burkholder et al. (2015)	L	433)
> 3.4×10²		Altschuh et al. (1999)	M
1.7×10³		Duchowicz et al. (2020)	V	187)
2.1×10³	9900	Compernolle and Müller (2014b)	V
4.4×10²		Duchowicz et al. (2020)	Q
2.9×10²		Wang et al. (2017)	Q	81) 239)
7.6×10²		Wang et al. (2017)	Q	81) 240)
4.8×10²		Wang et al. (2017)	Q	81) 241)

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

Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & 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).
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).
Compernolle, S. & Müller, J.-F.: Henry’s law constants of polyols, Atmos. Chem. Phys., 14, 12 815–12 837, doi:10.5194/ACP-14-12815-2014 (2014b).
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).
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

81)	Value at T = 288 K.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
432)	The formula of 1,2-butanediol is incorrectly given as "HOCH(OH)C₂H₅" by Burkholder et al. (2019).
433)	The formula of 1,2-butanediol is incorrectly given as "HOCH(OH)C₂H₅" by Burkholder et al. (2015).

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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