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 Please do not cite the old paper anymore.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: | C13H10O |
|
TRIVIAL NAME:
|
diphenyl ketone
|
|
CAS RN: | 119-61-9 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | RWCCWEUUXYIKHB-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 1.7×101 |
|
Mackay et al. (2006c) |
V |
|
| 6.1 |
9400 |
Bagno et al. (1991) |
T |
475)
|
| 1.7 |
|
Yaws (2003) |
X |
259)
|
| 9.6 |
|
Dupeux et al. (2022) |
Q |
260)
|
| 5.2 |
|
HSDB (2015) |
Q |
100)
|
| 5.1 |
|
Zhang et al. (2010) |
Q |
288)
289)
|
| 2.9 |
|
Zhang et al. (2010) |
Q |
288)
290)
|
| 3.6×101 |
|
Zhang et al. (2010) |
Q |
288)
291)
|
| 3.4×101 |
|
Zhang et al. (2010) |
Q |
288)
292)
|
| 1.7 |
|
Yaws (1999) |
? |
21)
|
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
-
Bagno, A., Lucchini, V., & Scorrano, G.: Thermodynamics of protonation of ketones and esters and energies of hydration of their conjugate acids, J. Phys. Chem., 95, 345–352, doi:10.1021/J100154A063 (1991).
-
Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
-
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).
-
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).
-
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).
-
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
| 21) |
Several references are given in the list of Henry's law constants but not assigned to specific species. |
| 100) |
Calculated based on the method by Meylan and Howard (1991). |
| 259) |
Value given here as quoted by Dupeux et al. (2022). |
| 260) |
Calculated using the COSMO-RS method. |
| 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. |
| 475) |
Calculated under the assumption that ∆G and ∆H are based on [mol L−1] and [atm] as the standard states. |
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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