Substituent analysis for accurate prediction of the acidity constants of phosphonic acids
Keywords:Substituent effects, Linear regression, Acidity constants, Phosphonic acids, Statistical analysis
This study aims to develop simple and reliable models to predict the pKa of phosphonic acids using empirical substituent effects descriptors. The effects of substituents on the acidity and basicity of organic acids have been examined using various approaches, such as the Taft-Topsom model. This study used linear regression methods to construct equations that predict the acidity constants of phosphonic acids. The validity of the linear regressions was confirmed through statistical analysis of parameters and residuals. However, it is essential to note that the models are limited to substituents with tabulated Taft parameters. Despite these limitations, the developed models provide a simple and effective method for estimating the acidity constants of phosphonic acids with a confidence interval greater than 95%. This study aims to analyze the effect of substituents on the dissociation of phosphonic acid and propose prediction models for new phosphonic derivatives
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