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Prediction of elongation at break for linear polymers
(Elsevier Science, 2014-09-26)
In this paper we present results on prediction of elongation at break (target property) for a group of 77 amorphous polymers of high molecular weight. Novel descriptors are proposed in order to better represent structural ...
QSPR study of the Henry's law constant for heterogeneous compounds
(Institution of Chemical Engineers, 2020-02)
We establish a Quantitative Structure-Property Relationships study on the Henry's law constant of 530 heterogeneous compounds, including pesticides, solvents, aromatic hydrocarbons and persistent pollutants. The multivariable ...
Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure-property relationships
(Taylor & Francis, 2017-10)
The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of ...
Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure-property relationships
(Elsevier Science Sa, 2016-04)
The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer prior to its synthesis it is of great value. For this reason we performed ...
Prediction of the aqueous solubility of diverse compounds by 2D-QSPR
(Elsevier Science, 2020-03)
Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structurally heterogeneous compounds, including pesticides, drugs and solvents, among others, with a wide range of aqueous ...