Use of Graph Polynomials for Characterization of Alkanes Properties

Material and Method: A sample of thirty-four alkanes where included into the study. The values for the Henry’s law constant, expressed in [M/atm] unit, were taken from a previously reported research [3]. The multivariate linear regression analysis method was used in order to find the model able to estimate the Henry’s law constant of studied compounds. The models used the following criteria: characteristic polynomial (ChP), counting polynomial on Maximal Fragments Matrix (CMx), counting polynomial on complementary of Maximal Fragments Matrix (CcM) and counting polynomial on Szeged Matrix (CSz). The characterization of obtained models was performed by analyzing the correlation coefficients, the 95% confidence interval of the correlation coefficient and the squared correlation coefficient.