Predicción del volumen molar y la entalpía molar de vaporización de moléculas orgánicas usando variables determinadas mediante el modelo de apantallamiento tipo conductor (COSMO)

Abstract

Using the method of solvation Conductor-like Screening Model (COSMO) and the method of Amovilli-Menucci GAMESS program content, we estimated the free energies of van der Waals and electrostatic of organic molecules in their dielectric medium. With these energy and volume of the solute cavity, we designed two models of structure-property relationship (QSPR) to determine the molar volume and enthalpy of vaporization to the ebullition temperature of organic molecules. The best obtained model using the molecular volume presents a correlation equal to 0.9949 and the correlation of the model using the enthalpy of vaporization was 0. 9895.

Keywords

• Electrostatic free energy
• Vaporization enthalpy
• Structure-property
• Molar volume