3) Property values predicted by the group contribution method (JR_**): We calculated predicted values such as boiling point using a reported package (JRgui: A Python Program of Joback and Reid Method). 4) Molecular volume estimated by the approximate DFT-MD method (DFTMD_vol): Using a module of the AI molecular simulator Matlantis (v. 3.0.0), we estimated the volume occupied by a single molecule. This method packs 20 low molecules into a cell and estimates molecular volume by optimizing the structure (Fig. ). Although systematic errors accompanied by low molecular approximation were present, the correlation coefficient with the actual measured volume was 0.993, making it a useful value as an explanatory variable.