The vapor-liquid equilibrium (VLE) data of the ethanol + sec-butyl acetate. 1-propanol + sec-butyl acetate, and 2-propanol + sec-butyl acetate mixtures were determined at 101.3 kPa. The first principle quantum chemistry calculation method, which focuses on the hydrogen bond and interaction energies, is used to give insight into interactions at the molecular level. The experimental VLE data passed the thermodynamic consistency test. The data were regressed using Wilson, nonrandom two liquids, and universal quasi-chemical equations. The 1-propanol + sec-butyl acetate mixture forms a minimum temperature azeotropic mixture. The azeotropic temperature is 370.01 K, and the composition of 1-propanol is 89.2 mol % when calculated with the Wilson model.