This study is directed toward assessing the predictive potential of eigenvalue-based topological molecular descriptors. The graph energy, Estrada index, resolvent energy, and the Laplacian energy were tested as parameters for the prediction of boiling points, heats of formation, and octanol/water partition coefficients of alkanes. It was shown that an eigenvalue-based molecular descriptor cannot be individually used for successful prediction of these physico-chemical properties, but the first Zagreb index, the number of zeros in the spectrum and the number of methyl groups must be also involved in the models. Performed statistics show that the models constructed using the Estrada index and resolvent energy are significantly better than ones with the energy of a graph and the Laplacian energy. Such a trend is even more noticeable in the case of octanol/water partition coefficients of alkanes.

本研究旨在评估基于特征值的拓扑分子描述符的预测潜力。图能、埃斯特拉达指数、溶剂能和拉普拉斯能被测试作为预测沸点、形成热和烷烃的辛醇/水分配系数的参数。结果表明，基于特征值的分子描述符不能单独用于成功预测这些物理化学性质，但第一个萨格勒布指数、光谱中零的数量和甲基的数量也必须参与模型. 执行统计表明，使用Estrada指数和resolvent energy构建的模型明显优于使用图能量和Laplacian能量构建的模型。