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Title: | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T=298.15 K |
Author: | Schroder, Bernd Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão P. |
Keywords: | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
Issue Date: | Oct-2016 |
Publisher: | Elsevier |
Abstract: | N-(diethylaminothiocarbonyl)benzimido derivatives are polar multifunctional substances. A set of these compounds was synthesised by successive substitution on the enamine side, resulting in similar substances with different polarities, providing a set of model compounds with respect to the study of substituent effects on physico-chemical properties. Experimental aqueous solubility data, at T = 298.15 K, of N-(diethylaminothiocarbonyl)benzamidine, PhCNH2NCSNEt2 (1),N-(diethylaminothiocarbonyl)-N′-phenylbenzamidine, PhCNHPhNCSNEt2 (2), N-(diethylaminothiocarbonyl)-N′-monoethylbenzamidine, PhCNHEtNCSNEt2 (3), N-(diethylaminothiocarbonyl)-N′,N′-diethylbenzamidine, PhCNEt2NCSNEt2 (4), and N-(diethylaminothiocarbonyl)benzimido ethylester, PhCOEtNCSNEt2 (5) were measured at T = 298.15 K. The obtained data are supplemented by COSMO-RS aqueous solubility predictions as well as other environmentally important partition coefficients. This information is shown in a two-dimensional chemical space diagram, providing indications about the compartment into which the bulk of the compounds is likely to concentrate. The expected quality of COSMO-RS predictions for this type of screening exercise is illustrated on a set of pesticides with established thermophysical property data. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/18156 |
DOI: | 10.1016/j.chemosphere.2016.06.042 |
ISSN: | 0045-6535 |
Appears in Collections: | CICECO - Artigos |
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Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T=298.15 K_10.1016j.chemosphere.2016.06.042.pdf | 1.03 MB | Adobe PDF |
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