Abstract: Density functional theory(DFT) calculations at the B3LYP/6-31G+(d,p) level were carried out for 32 random selected compounds in training set and 43 ones in testing set after determining the experimental half decomposition temperature T_d(1/2) or partial ones from literature. The calculated quantum chemical descriptors were used to construct quantitative structure-property relationship(QSPR) models of quadrupole moments(Q_ii) parameters with the molar thermal decomposition function Y_d(1/2). The equation of QSPR is Y_d(1/2)=-8.65747-3.8954Q_ii for training set possessing a correlation coefficient of r²=-0.99297, cross validation XV-r²=0.99188 and F-test=4237.343321. Further, the proposed model is validated by examining 43 compounds in testing set with a correlation coefficient of 0.92304 between prediction and experiment T_d(1/2) values and a correlation coefficient of 0.99345 between prediction and experiment Y_d values. The selected compounds rank well with a certain space distribution of structure descriptors. The developed equation can be used to predict the heat decomposition stability for new designed or synthesized compounds or drugs in virtual screening.

Key words: Organic molecular or drug, Half decomposition temperature T_d(1/2), Half molar thermal decomposition function Y_d(1/2), Quadrupole moment(Q_ii), Quantitative structure-property relationship