Prediction of solvatochromic polarity parameters for aqueous mixed-solvent systems

Abstract

© 2020 by the authors. Licensee MDPI, Basel, Switzerland. Solvent polarity is important data being used in solvent selections for preliminary engineering design of chemical processes. In this work, a predictive model is proposed for estimating the solvatochromic polarity of electronic transition energy (ET) of Reichardt indicator for aqueous mixtures. To validate the model, the ET values of eighteen aqueous mixtures collected from the literature were used. The predictive model provided a good estimation of ET values with an overall deviation of 2.1%, compared with an ideal model (5.1%) from the mole fraction average. The linear relationship of the contribution factor of hydrogen bond donor interactions (CFHBD) in the predictive model with Kamlet–Taft acidity was newly proposed in order to extend the model for other aqueous mixtures. The predictive model is applicable to many aqueous mixtures and simply requires three properties of pure components as: (i) ET values, (ii) gas-phase dipole moment and (iii) Kamlet–Taft acidity.