Prediction of physical properties for molecular design of solvents

SCILIPOTI, J.A.; CISMONDI DUARTE, M.; ESTEBAN ALBERTO BRIGNOLE

FLUID PHASE EQUILIBRIA

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2013 vol. 362 p. 74 - 80

0378-3812

An improved group contribution method is developed for the prediction of boiling points in the contextof molecular design. Predictions are based exclusively on the molecular structure of the compound, andfor this purpose, UNIFAC-type groups are used. This new model is based on a previous work, which wasextended taking into account association effects and modifying the previous method?s functionality toachieve a better qualitative and quantitative reproduction of the experimental data. An existing viscos-ity prediction model is revised and formulated as a group contribution method based also on UNIFACfunctional groups.