Pouretedal, Hamid Reza published the artcileA simple method for predicting the gas-chromatographic retention indices of phenolic derivatives, Formula: C11H14O4, the publication is Journal of the Iranian Chemical Society, database is CAplus.
A simple approach is proposed to predict the gas-chromatog. retention indexes in nonpolar columns for a wide range of phenolic derivatives, through their mol. structures and independent of temperature data and active phase of column. The new model is based on the number of atoms and some structural moieties which depend on intra- and intermol. interactions. The present method can be easily applied for many kinds of phenolic compounds containing different substituents without using special computer codes, which need expert users. A big pool of the exptl. data (335 compounds) of retention indexes is used to construct the new model (80% for training set and 20% for test set). Different statistical parameters including the coefficient of determination, R2 (= 0.9482), root mean squared error, RMSE (= 89.01), and mean absolute percent error, MAPE (= 4.494), are used to investigate the reliability of the model, through both internal and external validation techniques.
Journal of the Iranian Chemical Society published new progress about 68527-74-2. 68527-74-2 belongs to dioxole, auxiliary class Dioxolane,Benzene,Phenol,Ether, name is 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, and the molecular formula is C11H14O4, Formula: C11H14O4.
Referemce:
https://en.wikipedia.org/wiki/1,3-Benzodioxole,
Dioxole | C3H4O2 – PubChem