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: | C12H14O4 |
CAS RN: | 84-66-2 |
STRUCTURE
(FROM
NIST):
|
|
InChIKey: | FLKPEMZONWLCSK-UHFFFAOYSA-N |
Hcp |
d ln Hcp / d (1/T) |
Reference |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
1.6×101 |
|
HSDB 2015 |
V |
|
2.2×101 |
|
Mackay et al. 2006c |
V |
|
4.1×101 |
|
Cousins and Mackay 2000 |
V |
|
3.7×101 |
|
Staples et al. 1997 |
V |
|
2.1×101 |
|
Lide and Frederikse 1995 |
V |
|
1.0×102 |
|
Mackay et al. 1995 |
V |
|
4.9×102 |
|
Wolfe et al. 1980 |
V |
|
1.2×101 |
|
Goldstein 1982 |
X |
181)
|
1.2×101 |
5600 |
Goldstein 1982 |
X |
116)
|
2.1×10−1 |
|
Ryan et al. 1988 |
C |
|
5.8×10−1 |
|
Petrasek et al. 1983 |
C |
|
2.5×101 |
|
Zhang et al. 2010 |
Q |
107)
108)
|
1.5×102 |
|
Zhang et al. 2010 |
Q |
107)
109)
|
2.7×102 |
|
Zhang et al. 2010 |
Q |
107)
110)
|
5.6×101 |
|
Zhang et al. 2010 |
Q |
107)
111)
|
7.7×101 |
|
Hilal et al. 2008 |
Q |
|
|
12000 |
Kühne et al. 2005 |
Q |
|
5.8 |
|
Saçan et al. 2005 |
Q |
|
|
12000 |
Kühne et al. 2005 |
? |
|
References
-
Cousins, I. and Mackay, D.: Correlating the physical-chemical properties of phthalate esters using the `three solubility' approach, Chemosphere, 41, 1389-1399, doi:10.1016/S0045-6535(00)00005-9, 2000.
-
Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry's law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA, 1982.
-
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.
-
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.
-
Lide, D. R. and Frederikse, H. P. R., eds.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, 1995.
-
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.
-
Petrasek, A. C., Kugelman, I. J., Austern, B. M., Pressley, T. A., Winslow, L. A., and Wise, R. H.: Fate of toxic organic compounds in wastewater treatment plants, J. Water Pollut. Control Fed., 55, 1286-1296, 1983.
-
Ryan, J. A., Bell, R. M., Davidson, J. M., and O'Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299-2323, doi:10.1016/0045-6535(88)90142-7, 1988.
-
Saçan, M. T., Özkul, M., and Erdem, S. S.: Physico-chemical properties of PCDD/PCDFs and phthalate esters, SAR QSAR Environ. Res., 16, 443-459, doi:10.1080/10659360500320602, 2005.
-
Staples, C. A., Peterson, D. R., Parkerton, T. F., and Adams, W. J.: The environmental fate of phthalate esters: A literature review, Chemosphere, 35, 667-749, doi:10.1016/S0045-6535(97)00195-1, 1997.
-
Wolfe, N. L., Burns, L. A., and Steen, W. C.: Use of linear free energy relationships and an evaluative model to assess the fate and transport of phthalate esters in the aquatic environment, Chemosphere, 9, 393-402, doi:10.1016/0045-6535(80)90022-3, 1980.
-
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. |
116) |
Value given here as quoted by Staudinger and Roberts (1996). |
181) |
Value given here as quoted by Hilal et al. (2008). |
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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