Molecular connectivity indices method for correlating and estimating solubility of fatty acids, alcohols, esters and triglycerides in supercritical carbon dioxide

A new method to correlate and estimate the solubility of fatty acids, alcohols, esters and triglycerides in supercritical CO2 is proposed. This method is based on the idea of molecular connectivity indices and Chrastilʹs equation. The Chrastilʹs equation was used to correlate the solubility of solutes in supercritical CO2 and the parameters in Chrastilʹs equation were expressed as the linear functions of the solutes’ molecular connectivity indices. This method proves to be simple because only knowledge on the chemical structure of the solute is needed. The results showed that the correlation coefficient was higher than 0.9662 in the correlation and the solubility can be predicted on an order-of-magnitude basis.