Peng, Guowen; Xiao, Fangzhu; Nie, Changming; Liao, Lifu; Yang, Shengyuan published the artcile< Quantum topological method studies on QSRR for chiral organic compounds>, Synthetic Route of 112-63-0, the main research area is quantum topol QSRR chiral organic.
Based on topol. chem. theory, as well as the bonding at. structural features and the local chem. microenvironment, the authors introduced two new chiral topol. indexes w1, w2, with the space distance between atoms using d. functional theory (DFT) at the B3LYP/6-31+G(d) level instead of the traditional topog. distance in two-dimensional topog. distance matrix. The authors also colored all atoms in mol. graph with equilibrium electro-negativity based on distance matrix and branch vertex of atoms in a mol., and corrected the distance matrix by chiral factors. Quant. structure-retention relation (QSRR) was systematically made on relation between the retention indexes RM from a chiral thin-layer chromatogram for 18 chiral organic acids (8 hydroxyl acids and 10 amino acids) and the chiral topol. index w1, w2 by partial least square regression (PLS). The calculated results by the model indicate that the average relative deviations between calculated values and exptl. data of retention indexes RM of chiral compounds are among the exptl. deviations. To validate the estimation stability for internal samples and the predictive capability for external samples of resulting models, leave-one-out (LOO) cross validation (CV) and external validation were performed. And the models all have good stability and predictability.
Huaxue Xuebao published new progress about Amino acids Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics