Liquid crystals homologous of 4-(4-chlorobenzoyloxy)phenyl 4-(n-alkoxy)benzoate (n CBPAB: n=8,14,16, where n is the number of carbon atoms in the alkoxy chain) were prepared and investigated for their liquid crystalline properties. The geometrical parameters and atomic charge distribution of the nCBPAB structures under investigation have been calculated using DFT level of calculation applying the B3LYP/6-31G(d) basis set. TD-DFT calculations have been used to predict the absorption spectra of the considered molecules. Furthermore, theoretically predicted molecular descriptors have been used to correlate with the phase stability of these molecules. In addition to that, the photo stability of these molecules has been investigated which provide valuable data for experimental applications.