QSPR Research on the Boiling Point of Alkanes Based on Molecular Structure Matrix

The molecular structure matrixes were founded according to the molecular structure of alkanes,then the molecular structure parameters(pi and qj)were Constructed based on 1-norm of row vector and column vector of the molecular structure matrixes.The quantitative structure-property relationship(QSPR) of boiling point of 39 alkanes were studied,and the obtained multiple linear regres-sion model was: Tb=31.187p0+17.528p1+16.091p2+15.473p-1+7.313q2+11.255q3+3.479q4-3.376q5-142.475, r = 0.997.The studied results show that molecular structure parameter Pi,qj.Simple are easy,and the boiling point of alkanes has good correlation and the excellent structural selectivity.