When referring to the compilation of Henry's Law Constants, please cite
this publication:
R. Sander: Compilation of Henry's law constants (version 4.0) for
water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015),
doi:10.5194/acp-15-4399-2015
|
| FORMULA: | C6H5COOCH3 |
|
CAS RN: | 93-58-3 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| Hcp |
d ln Hcp / d (1/T) |
Reference |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 3.0×10−1 |
|
HSDB 2015 |
V |
|
| 3.0×10−1 |
|
Mackay et al. 2006c |
V |
|
| 3.0×10−1 |
|
Mackay et al. 1995 |
V |
|
| 2.8×10−1 |
|
Meylan and Howard 1991 |
V |
|
| 5.6×10−1 |
|
Hine and Mookerjee 1975 |
V |
|
| 3.1×10−1 |
|
Abraham et al. 1994a |
R |
|
| 5.8×10−1 |
6300 |
Bagno et al. 1991 |
T |
196)
|
| 2.9×10−1 |
|
Zhang et al. 2010 |
Q |
107)
108)
|
| 3.6×10−1 |
|
Zhang et al. 2010 |
Q |
107)
109)
|
| 9.5×10−1 |
|
Zhang et al. 2010 |
Q |
107)
110)
|
| 6.1×10−1 |
|
Zhang et al. 2010 |
Q |
107)
111)
|
| 2.9×10−1 |
|
Hilal et al. 2008 |
Q |
|
|
5100 |
Kühne et al. 2005 |
Q |
|
| 2.8×10−1 |
|
Meylan and Howard 1991 |
Q |
|
| 2.7×10−1 |
|
Nirmalakhandan and Speece 1988a |
Q |
|
|
3500 |
Kühne et al. 2005 |
? |
|
| 5.6×10−1 |
|
Abraham et al. 1990 |
? |
|
References
-
Abraham, M. H., Whiting, G. S., Fuchs, R., and Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291-300, doi:10.1039/P29900000291, 1990.
-
Abraham, M. H., Andonian-Haftvan, J., Whiting, G. S., Leo, A., and Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777-1791, doi:10.1039/P29940001777, 1994a.
-
Bagno, A., Lucchini, V., and 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.
-
Hilal, S. H., Ayyampalayam, S. N., and 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.
-
Hine, J. and Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292-298, doi:10.1021/JO00891A006, 1975.
-
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), http://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm, 2015.
-
Kühne, R., Ebert, R.-U., and Schüürmann, G.: Prediction of the temperature dependency of Henry's law constant from chemical structure, Environ. Sci. Technol., 39, 6705-6711, doi:10.1021/ES050527H, 2005.
-
Mackay, D., Shiu, W. Y., and 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, 1995.
-
Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds , CRC/Taylor & Francis Group, 2006c.
-
Meylan, W. M. and Howard, P. H.: Bond contribution method for estimating Henry's law constants, Environ. Toxicol. Chem., 10, 1283-1293, doi:10.1002/ETC.5620101007, 1991.
-
Nirmalakhandan, N. N. and Speece, R. E.: QSAR model for predicting Henry's constant, Environ. Sci. Technol., 22, 1349-1357, doi:10.1021/ES00176A016, 1988a.
-
Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., and 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 (2015) for further details.
Notes
| 107) |
Data taken from the supplement. |
| 108) |
Calculated using the EPI Suite (v4.0) method. |
| 109) |
Calculated using the SPARC (v4.2) method. |
| 110) |
Calculated using the COSMOtherm (v2.1) method. |
| 111) |
Calculated using the ABSOLV (ADMEBoxes v4.1) method. |
| 196) |
Calculated under the assumption that ∆G and ∆H are based on [mol/l] and [atm] as the standard states. |
The numbers of the notes are the same as
in Sander (2015). References cited in the notes can be
found here.
|
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