An Improved Qsar Analysis of the Toxicity of Aliphatic Carboxylic Acids
Science Direct Working Paper No S1574-0331(04)70268-4
11 Pages Posted: 26 May 2017 Last revised: 9 Dec 2017
Date Written: May 2002
Results for a QSPR study of the acidity of carboxylic acids in aqueous solution are reported. The molecular set comprises 35 carboxylic acids with their corresponding pK values in water. Molecular and topological parameters comprises state E, molar refractivity, refraction index, log K, E, surface tension and polarizability. Estimations are quite reasonable and they improve previous theoretical calculations.
Keywords: Carboxylic acids, QSAR analysis, log(IGC) data
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