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: | C6H3Cl3 |
CAS RN: | 87-61-6 |
STRUCTURE
(FROM
NIST):
|
|
InChIKey: | RELMFMZEBKVZJC-UHFFFAOYSA-N |
Hcp |
d ln Hcp / d (1/T) |
Reference |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
1.5×10−2 |
4800 |
Hiatt 2013 |
M |
|
6.3×10−3 |
4600 |
Brockbank et al. 2013 |
M |
|
8.0×10−3 |
|
Lee et al. 2012 |
M |
|
3.6×10−3 |
4200 |
Dewulf et al. 1999 |
M |
|
7.9×10−3 |
|
Shiu and Mackay 1997 |
M |
|
1.5×10−2 |
7300 |
Kondoh and Nakajima 1997 |
M |
|
1.4×10−2 |
|
ten Hulscher et al. 1992 |
M |
9)
|
1.1×10−2 |
|
Oliver 1985 |
M |
|
7.9×10−3 |
|
Mackay and Shiu 1981 |
M |
|
4.1×10−3 |
|
Mackay et al. 2006b |
V |
|
5.8×10−3 |
|
Fogg and Sangster 2003 |
V |
|
2.1×10−3 |
|
Fogg and Sangster 2003 |
V |
|
4.1×10−3 |
|
Shiu and Mackay 1997 |
V |
|
3.3×10−3 |
|
Abraham et al. 1994a |
V |
|
4.1×10−3 |
|
Mackay et al. 1992a |
V |
|
4.2×10−3 |
|
Bobra et al. 1985 |
V |
|
4.3×10−3 |
|
Mackay and Shiu 1981 |
V |
|
4.5×10−3 |
|
Zhang et al. 2010 |
Q |
107)
108)
|
6.9×10−3 |
|
Zhang et al. 2010 |
Q |
107)
109)
|
1.6×10−2 |
|
Zhang et al. 2010 |
Q |
107)
110)
|
5.2×10−3 |
|
Zhang et al. 2010 |
Q |
107)
111)
|
8.0×10−3 |
|
Hilal et al. 2008 |
Q |
|
|
4800 |
Kühne et al. 2005 |
Q |
|
1.1×10−2 |
|
Delgado and Alderete 2002 |
Q |
|
3.5×10−3 |
|
Myrdal and Yalkowsky 1994 |
Q |
|
1.8×10−2 |
|
Nirmalakhandan and Speece 1988a |
Q |
|
|
4200 |
Kühne et al. 2005 |
? |
|
References
-
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.
-
Bobra, A., Shiu, W. Y., and Mackay, D.: Quantitative structure-activity relationships for the acute toxicity of chlorobenzenes to daphnia magna, Environ. Toxicol. Chem., 4, 297-305, doi:10.1002/ETC.5620040305, 1985.
-
Brockbank, S. A., Russon, J. L., Giles, N. F., Rowley, R. L., and Wilding, W. V.: Infinite dilution activity coefficients and Henry's law constants of compounds in water using the inert gas stripping method, Fluid Phase Equilib., 348, 45-51, doi:10.1016/J.FLUID.2013.03.023, 2013.
-
Delgado, E. J. and Alderete, J.: On the calculation of Henry's law constants of chlorinated benzenes in water from semiempirical quantum chemical methods, J. Chem. Inf. Comput. Sci., 42, 559-563, doi:10.1021/CI0101206, 2002.
-
Dewulf, J., van Langenhove, H., and Everaert, P.: Determination of Henry's law coefficients by combination of the equilibrium partitioning in closed systems and solid-phase microextraction techniques, J. Chromatogr. A, 830, 353-363, doi:10.1016/S0021-9673(98)00877-2, 1999.
-
Fogg, P. and Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., 2003.
-
Hiatt, M. H.: Determination of Henry's law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902-908, doi:10.1021/JE3010535, 2013.
-
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.
-
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.
-
Kondoh, H. and Nakajima, T.: Optimization of headspace cryofocus gas chromatography/mass spectrometry for the analysis of 54 volatile organic compounds, and the measurement of their Henry's constants, J. Environ. Chem., 7, 81-89, doi:10.5985/JEC.7.81, 1997.
-
Lee, H., Kim, H.-J., and Kwon, J.-H.: Determination of Henry's law constant using diffusion in air and water boundary layers, J. Chem. Eng. Data, 57, 3296-3302, doi:10.1021/JE300954S, 2012.
-
Mackay, D. and Shiu, W. Y.: A critical review of Henry's law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175-1199, doi:10.1063/1.555654, 1981.
-
Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs , Lewis Publishers, Boca Raton, 1992a.
-
Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons , CRC/Taylor & Francis Group, 2006b.
-
Myrdal, P. and Yalkowsky, S. H.: A simple scheme for calculating aqueous solubility, vapor pressure and Henry's law constant: application to the chlorobenzenes, SAR QSAR Environ. Res., 2, 17-28, doi:10.1080/10629369408028837, 1994.
-
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.
-
Oliver, B. G.: Desorption of chlorinated hydrocarbons from spiked and anthropogenically contaminated sediments, Chemosphere, 14, 1087-1106, doi:10.1016/0045-6535(85)90029-3, 1985.
-
Shiu, W.-Y. and Mackay, D.: Henry's law constants of selected aromatic hydrocarbons, alcohols, and ketones, J. Chem. Eng. Data, 42, 27-30, doi:10.1021/JE960218U, 1997.
-
ten Hulscher, T. E. M., van der Velde, L. E., and Bruggeman, W. A.: Temperature dependence of Henry's law constants for selected chlorobenzenes, polychlorinated biphenyls and polycyclic aromatic hydrocarbons, Environ. Toxicol. Chem., 11, 1595-1603, doi:10.1897/1552-8618(1992)11[1595:TDOHLC]2.0.CO;2, 1992.
-
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
9) |
Value at T = 293 K. |
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. |
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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