Using Atomic Charges to Describe the pKa of Carboxylic Acids
نویسندگان
چکیده
منابع مشابه
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
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 sta...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2021
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.1c00059