Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors

@article{Zhang2006PredictionOP,
  title={Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors},
  author={Jinhua Zhang and Thomas Klein{\"o}der and Johann Gasteiger},
  journal={Journal of chemical information and modeling},
  year={2006},
  volume={46 6},
  pages={2256-66}
}
Two quantitative pKa prediction models for aliphatic carboxylic acids and for alcohols were developed by multiple linear-regression (MLR) analysis with empirical atomic descriptors. The acid and alcohol molecules were described by a set of five and four atomic descriptors, respectively. For the pKa model of 1122 aliphatic carboxylic acids, the squared correlation coefficient is 0.813 with a standard error of prediction of 0.423; for the pKa model of 288 alcohols, the squared correlation… CONTINUE READING
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