Property estimation of organic compounds based on QSPR models with norm indices

Abstract

Universal property estimation for organics in chemical engineering poses a significant challenge. In this work, a consistent set of norm indices is employed for various thermodynamic properties, including critical properties (Pc, Vc and Tc), boiling points (Tb) and melting points (Tm). The Pc (643), Vc (637), Tc (886), Tb (5952) and Tm (7291) of diverse organic compounds have been utilized to establish these quantitative structure–property relationship models. The predictive ability of models is demonstrated with satisfactory results, with fitness coefficients of test sets (Rtest2) exceeding 0.969 for Pc, Vc, Tc and Tb. Internal validation indicates the robustness of these models with fitness coefficients (Q2) between 0.969 and 0.997. The performance of Tm model, in which Rtest2 is 0.837 and Q2 is 0.834, is considered reasonable and acceptable. The comparisons with the published models demonstrate our models exhibit high precision and diverse types of chemicals. In summary, these developed models with satisfactory performance and applicability, could be considered for practical applications in chemical and engineering and affirm the potential of norm indices for the universal property estimation.