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Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

Abstract:

The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indices defined from the distance and detour matrices within the realm of the QSPR theory. Linear and non-linear polynomials fittings are performed and the results demonstrate the need to resort to higher-order regression functions in order to obtain better agreements between theoretical results and experimental thermodynamics data. Topological indices calculated from detour matrix yield rather satisfactory pbkp_redictions of Gibbs free energy for hydrocarbons.

Año de publicación:

2003

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Relación cuantitativa estructura-actividad

    Áreas temáticas:

    • Ciencias de la computación
    • Química física
    • Ingeniería química

    Contribuidores:

    Castro E.A.Castro E.A.
    Siñani R.G.Siñani R.G.
    Pablo R. DuchowiczPablo R. Duchowicz
    Toropov A.A.Toropov A.A.