Chen, Deliang published the artcileA general linear free energy relationship for predicting partition coefficients of neutral organic compounds, Category: alcohols-buliding-blocks, the main research area is neutral organic compound free energy relationship partition coefficient QSPR; Computational chemistry; Hydrogen bonding capability; Linear free energy relationship; Partition coefficient; Physicochemical property; Quantitative structure-property relationship.
Predicting the effects of organic compounds on environments and biol. systems is an important objective for environmental chem. and human health. The logarithm (to base 10) of the n-octanol-water partition coefficient has been widely used to predict the mentioned properties. However, the suitability of this parameter for the purpose has been questioned, since the environments relating to the properties may be quite different from that of bulk n-octanol. In this study, we used a theor. derivation approach to develop a model for predicting the partition coefficients of solutes between water and an organic solvent that may be similar to n-octanol or quite different from it. Our model relies on solute descriptors that can be calculated based on solute structures. It was used to predict the n-octanol-water, hexadecane-water and chloroform-water partition coefficients of solutes. The calculated values of the examined parameters agreed well with their exptl. counterparts. The model can find application in the accurate prediction of the effects of organic compounds on environments and the physicochem. properties of organic compounds by a full in-silico approach and can provide useful guidance for improving some properties of organic compounds
Chemosphere published new progress about Free energy. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts