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 Please do not cite the old paper anymore.
|
FORMULA: | C14H8O2 |
CAS RN: | 84-65-1 |
STRUCTURE
(FROM
NIST):
|
|
InChIKey: | RZVHIXYEVGDQDX-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
4.2×102 |
|
Duchowicz et al. (2020) |
V |
187)
|
4.2×102 |
|
HSDB (2015) |
V |
|
1.1×10−1 |
|
Yaws (2003) |
X |
238)
|
4.9×102 |
|
Duchowicz et al. (2020) |
Q |
|
1.6×102 |
|
Parnis et al. (2015) |
Q |
371)
|
3.1×103 |
|
Zhang et al. (2010) |
Q |
288)
289)
|
5.6×102 |
|
Zhang et al. (2010) |
Q |
288)
290)
|
1.7×102 |
|
Zhang et al. (2010) |
Q |
288)
291)
|
2.5×104 |
|
Zhang et al. (2010) |
Q |
288)
292)
|
1.1×10−1 |
|
Gharagheizi et al. (2010) |
Q |
247)
|
Data
The first column contains Henry's law solubility constant
at the reference temperature of 298.15 K.
The second column contains the temperature dependence
, also at the
reference temperature.
References
-
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).
-
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).
-
Parnis, J. M., Mackay, D., & Harner, T.: Temperature dependence of Henry’s law constants and KOA for simple and heteroatom-substituted PAHs by COSMO-RS, Atmos. Environ., 110, 27–35, doi:10.1016/J.ATMOSENV.2015.03.032 (2015).
-
Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
-
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
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). |
247) |
Calculated using a combination of a group contribution method and neural networks. |
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. |
371) |
Calculated using COSMOtherm. |
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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