Quantitative Structure-Property Relationship (QSPR) analysis to heat transition (ΔH) of 11 Schiff-base compounds have been conducted. The study was done by using molecular modelling of Schiff-base compounds. The calculation was performed by the DFT method at B3LYP/6-31G (d) level of theory. The relationship analysis between heat transition (ΔH) and physicochemical properties of Schiff-base compounds was done by MLR analysis, with heat transition (ΔH) as dependent variable and 8 independent variables to generate the equation that relates the structural features to the heat transition (ΔH) properties. The results show good models with five and six parameters linear equations. The best model predicted in this study is the six parametric regression equation (Eq. 4) In which the descriptors [T.E, D.M, HOMO, V.W.V, LUMO and HARDNESS- η ] are included, with values of R2=0. 976, F= 27.187 and S=5. 902, which indicate that these parameters, play an important role in effect on heat transition (ΔH) properties.
