Publication
Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K
| dc.contributor.author | Schröder, Bernd | |
| dc.contributor.author | Martins, Mónia A.R. | |
| dc.contributor.author | Coutinho, João A.P. | |
| dc.contributor.author | Pinho, Simão | |
| dc.date.accessioned | 2016-10-12T14:58:39Z | |
| dc.date.available | 2016-10-12T14:58:39Z | |
| dc.date.issued | 2016 | |
| dc.description.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. | pt_PT |
| dc.description.sponsorship | Bernd Schr€oder acknowledges Fundaç~ao para a Ci^encia e a Tecnologia (FCT) and the European Social Fund (ESF) under the 3rd Community Support Framework (CSF) for the award of a postdoctoral grant (grant number SFRH/BPD/38637/2007) and the award of research project PTDC/AAC-AMB/121161/2010. This work was developed in the scope of the projects CICECO-Aveiro Institute of Materials (Ref. FCT UID/CTM/50011/2013) and LSRE-LCM Associate Laboratory (Project POCI-01-0145-FEDER-006984), financed by national funds through the FCT and by FEDER funds through COMPETE 2020-POCI. M.A.R.M thanks to FCT for financial support for the PhD grant SFRH/BD/87084/2012. | pt_PT |
| dc.identifier.citation | Schröder, Bernd; Martins, Mónia A.R.; Coutinho, João A.P.; Pinho, Simão (2016). Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K. ISSN 0045-6535. Chemosphere. 160, p.45-53 | pt_PT |
| dc.identifier.doi | 10.1016/j.chemosphere.2016.06.042 | pt_PT |
| dc.identifier.issn | 0045-6535 | |
| dc.identifier.uri | http://hdl.handle.net/10198/13403 | |
| dc.language.iso | eng | pt_PT |
| dc.relation | VAPOR-LIQUID EQUILIBRIA AND NON-IDEALITY OF BIODEGRADABLE IONIC LIQUIDS | |
| dc.relation | PARÂMETROS QUÍMICO-FÍSICOS DE TERPENOS E TERPENOIDES PARA APLICAÇÃO EM ESTUDOS DE IMPACTO AMBIENTAL | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | N-(diethylaminothiocarbonyl)benzimido derivatives | pt_PT |
| dc.subject | Aqueous solubility | pt_PT |
| dc.subject | COSMO-RS | pt_PT |
| dc.subject | Chemical space diagram | pt_PT |
| dc.title | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.awardTitle | VAPOR-LIQUID EQUILIBRIA AND NON-IDEALITY OF BIODEGRADABLE IONIC LIQUIDS | |
| oaire.awardTitle | PARÂMETROS QUÍMICO-FÍSICOS DE TERPENOS E TERPENOIDES PARA APLICAÇÃO EM ESTUDOS DE IMPACTO AMBIENTAL | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F38637%2F2007/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876-PPCDTI/PTDC%2FAAC-AMB%2F121161%2F2010/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876/UID%2FCTM%2F50011%2F2013/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F87084%2F2012/PT | |
| oaire.citation.endPage | 53 | pt_PT |
| oaire.citation.startPage | 45 | pt_PT |
| oaire.citation.title | Chemosphere | pt_PT |
| oaire.citation.volume | 160 | pt_PT |
| oaire.fundingStream | 5876-PPCDTI | |
| oaire.fundingStream | 5876 | |
| person.familyName | Pinho | |
| person.givenName | Simão | |
| person.identifier | 810882 | |
| person.identifier.ciencia-id | 481D-73AD-8D0F | |
| person.identifier.orcid | 0000-0002-9211-857X | |
| person.identifier.rid | D-4148-2013 | |
| person.identifier.scopus-author-id | 7003570175 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | restrictedAccess | pt_PT |
| rcaap.type | article | pt_PT |
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