To build the quantitative structure-property relationship (QSPR) between the molecular structures and the thermal conductivities of 147 organic compounds and investigate which structural factors influence the thermal conductivity of organic molecules, the topological, constitutional, geometrical, electrostatic, quantum-chemical, and thermodynamic descriptors of the compounds were calculated using the CODESSA software package, where these descriptors were pre-selected by the heuristic method (HM). The dataset of 147 organic compounds was randomly divided into a training set (118), and a test set (29). As a result, a five-descriptor linear model was constructed to describe the relationship between the molecular structures and the thermal conductivities. In addition, a non-linear regression model was built based on the support vector machine (SVM) with the same five descriptors. It was concluded that, although the fitting performance of the SVM model (squared correlation coefficient, R 2 =0.9240) was slightly worse
