caa a22 4500 467938725 CHVBK 20180406153005.0 cr unu---uuuuu 170328e20060901xx s 000 0 eng 10.1007/s10822-006-9079-6 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9079-6 Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors [Elektronische Daten] [Ernesto Estrada, Gerardo Díaz, Eduardo Delgado] Quantitative structure-property relationship (QSPR) models are developed to predict the logarithm of infinite dilution activity coefficient of hydrocarbons, oxygen containing organic compounds and halogenated hydrocarbons in water at 298.15K. The description of the molecular structure in terms of quantum-connectivity descriptors allows to obtain more simple QSPR models because of the quantum-chemical and topological information coded in this type of descriptors. The models developed in this paper have fewer descriptors and better statistics than other models reported in literature. The current models allow a more transparent physical interpretation of the phenomenon in terms of intermolecular interactions which occur in solution and which explain the respective deviations from ideality. Springer Science+Business Media, LLC, 2006 Infinite dilution activity coefficients nationallicence Organic compounds nationallicence Aqueous solution nationallicence QSPR nationallicence Quantum-connectivity descriptors nationallicence Estrada Ernesto Complex Systems Research Group, X-rays Unit, RIAIDT, Edificio CACTUS, University of Santiago of Compostela, 15782, Santiago de Compostela, Spain aut Díaz Gerardo Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile aut Delgado Eduardo Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/9(2006-09-01), 539-548 0920-654X 20:9<539 2006 20 10822 https://doi.org/10.1007/s10822-006-9079-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9079-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Estrada Ernesto Complex Systems Research Group, X-rays Unit, RIAIDT, Edificio CACTUS, University of Santiago of Compostela, 15782, Santiago de Compostela, Spain aut NATIONALLICENCE 700 1- Díaz Gerardo Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile aut NATIONALLICENCE 700 1- Delgado Eduardo Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/9(2006-09-01), 539-548 0920-654X 20:9<539 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer