Quantitative prediction of solvation free energy in octanol of organic compounds

Eduardo J. Delgado, Gonzalo A. Jaña

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

6 Citas (Scopus)

Resumen

The free energy of solvation, ΔGs0, in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic functions, namely, halogenated and nonhalogenated alkanes, alkenes, alkynes, aromatics, alcohols, aldehydes, ketones, amines, ethers and esters; covering a ΔGs0 range from about -50 to 0 kJmol -1. The model predicts the free energy of solvation with a squared correlation coefficient of 0.93 and a standard deviation, 2.4 kJmol -1, just marginally larger than the generally accepted value of experimental uncertainty. The involved molecular descriptors have definite physical meaning corresponding to the different intermolecular interactions occurring in the bulk liquid phase. The model is validated with an external set of 36 compounds not included in the training set.

Idioma originalInglés
Páginas (desde-hasta)1031-1044
Número de páginas14
PublicaciónInternational Journal of Molecular Sciences
Volumen10
N.º3
DOI
EstadoPublicada - mar 2009

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Biología molecular
  • Espectroscopia
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Química inorgánica

Huella

Profundice en los temas de investigación de 'Quantitative prediction of solvation free energy in octanol of organic compounds'. En conjunto forman una huella única.

Citar esto