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Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants
ArticleAbstract: Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm ofPalabras claves:Acyclic and aromatic hydrocarbon molecules, entropy, Flexible Molecular Descriptors, Optimized correlation weights of linear graph invariants, QSAR/QSPR TheoryAutores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusQSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
ArticleAbstract: A particular sort of variable descriptor is employed to correlate structure and normal boiling pointPalabras claves:Autores:Castro E.A., Pablo R. Duchowicz, Toporov A.A.Fuentes:scopusQSPR study of the acidity of carbon acids in aqueous solutions
ArticleAbstract: The molecular set of this study comprises 32 carbon acids with their corresponding pKa values in watPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusPbkp_rediction of critical temperatures and critical pressures of some industrially relevant organic substances from rather simple topological descriptors
ArticleAbstract: The simplest topological molecular parameters were applied to pbkp_redict critical temperatures andPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopus