Prediction of Solvatochromic Polarity Parameters for Aqueous Mixed-Solvent Systems
Source abstract
Abstract
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.
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Research context
OpenAlex topics: Free Radicals and Antioxidants · Chemistry and Chemical Engineering · Chemical and Physical Properties in Aqueous Solutions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Research Center of Supercritical Fluid Technology, Graduate School of Engineering, Tohoku University, Aramaki Aza Aoba 6-6-11, Aoba-ku, Sendai 980-8579, Japan
Department of Chemical Engineering, School of Engineering, King Mongkut’s Institute of Technology Ladkrabang, Bangkok 10520, Thailand
Department of Civil and Environmental Engineering, Faculty of Engineering, Mahidol University, Nakhon Pathom 73170, Thailand
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