Coefficient Partition Prediction of Saturated Monocarboxylic Acids Using the Molecular Descriptors

Abstract

Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure-property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C 1-C 22. On the other hand, the relation [ Log P =-0.426 (Platt) + 0.190 (V/ A°3)-0.155 (Max.P.A/ A°2)-1.914 (X)-1.576 ; N = 22, R 2 = 0.995 , F = 917.005, DW=1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C 1-C 22).

Enhancing the selectivity of hydrocarbons during the Kolbe electrolysis of biomass-derived short-chain carboxylic acids by anionic surfactants

“…It is reasonable to infer that the correlation is related to the hydrophobicity of organic acids because the partition coefficient of butyric acid (log P = 0.79) is much higher than that of acetic acid (log P = −0.31). 28 This suggests that butyric acid is more readily adsorbed on the SDS-modified surface and thus promotes its consumption.…”

Sustainable Recovery of Volatile Fatty Acids from Aqueous Solutions Using Terpenoids and Eutectic Solvents

“…In Figure 3 coefficients; thus, the order of extraction yield is the same as that of the log K ow values of acetic, propionic, butyric, and valeric acids which are −0.31, 0.25, 0.79, and 1.39, respectively. 43 Additionally, in Figure 3, it can be observed that the extraction performance increases with the S/F ratio in volume. Nevertheless, this increase is more significant in acetic acid extraction in all solvents.…”

“…This trend is because of the hydrophobicity of the acids. Hydrophobicity is related to the octanol/water partition coefficients; thus, the order of extraction yield is the same as that of the log K ow values of acetic, propionic, butyric, and valeric acids which are −0.31, 0.25, 0.79, and 1.39, respectively …”