A model for correlation of various solvatochromic parameters with composition in aqueous and organic binary solvent systems

Abstract

The applicability of the combined nearly ideal binary solvent/Redlich- Kister (CNIBS/R-K) equation for correlation of various solvatochromic parameters (SP) with composition is shown employing 84 experimental data sets for aqueous and organic binary solvent systems at temperatures ranging 15 to 75°C. The model provides a simple computational model to correlate/predict different SP values in various binary solvent systems. In proposed equations, MPDs (mean percentage deviations) are between 0.0500% and 6.9591% in mixtures of dimethyl sulfoxide with 2-methylpropan-2-ol and benzene with 2-methylpropan-2-ol, respectively. Correlation of the calculated and experimental values of various SP give an equation with an overall mean percentage deviation (OMPD) of 1.1900, R2 = 0.99692, s.e = 0.01223 and F = 341925.51. Approximately 70% of the calculated SP values have IPD (individual percentage deviation) lower than one and it is possible to predict unmeasured SP values by using only eight experimental data.