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|Title:||Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T=298.15 K|
Martins, Mania A. R.
Coutinho, Joao A. P.
Pinho, Simao P.
|Publisher:||PERGAMON-ELSEVIER SCIENCE LTD|
|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. (C) 2016 Elsevier Ltd. All rights reserved.|
|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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