Abstract:

The molecular structure matrix was founded after the distance matrix and adjacency matrix. The mathematical model which can forecast the physicochemical properties of compounds was set up using the molecular structure matrix, then the chromatographic retention index of some compounds(alcohols and  chiral organic acids) and octanol／water partition coefficients of chlorobenzenes were predicted using the mathematical model. The predicted results show that the molecular structure matrix can predict the physicochemical properties of some different compounds (such as chainlike, cylic, and chiral), the molecular structure matrix is better in structure selectivity than the distance matrix and adjacency matrix.

Key words: molecular structure matrix; vector norm; chromatograph retention index; quantitative structureproperty relationship(QSPR)