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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
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
DOI: 10.1016/j.chemosphere.2016.06.042
ISSN: 0045-6535
Appears in Collections:CICECO - Artigos

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