Nonlinearities correlation of n-alkanes and n-alcohols physicochemical properties

Abstract

Correspondences between the changes nonlinearity in substance physico-chemical parameters and the influence mechanisms on them by the substance supramolecular structure in the calculated dependencies form for n-alkanes and n-alcohols was established. Similarity, change features and correlation between such parameters as melting point, boiling point, flash point, self-ignition, density, solubility in water, viscosity, vaporization heat, surface tension were investigated. The paper obtained 14 calculated dependencies that calculate these parameters on the established similarity basis between them and the lengths of the molecule or cluster with sufficient correlation coefficients. For viscosity, vaporization heat and surface tension, change general dependences are established, but without taking into account oscillatory deviations. Calculated dependences between substance characteristic temperatures were obtained: melting temperatures of alkanes and alcohols, boiling and flash temperatures in homologous series, autoignition and melting temperatures (flash, boiling). This correlation is explained by the fact that supramolecular structures are formed according to a similar principle in matter different states and during the combustion initiation. Such structures modeling for the solid, liquid state, and solubility in water was carried out, taking into account different coordination numbers, globulation, and changes in the clustering place according to the molecule length. On the such modeling basis and the "melting ease" indicator, dependencies have been developed for calculation with the dependencies nonlinearities reflection of alkanes and alcohols density and melting temperature. For the boiling and flash point, vaporization heat of alcohols, the deviation from linearity is taken into account by the cluster length reduction parameter. It is shown that the considered dependencies modulation by the cluster length allows to describe their anomalies and increases the calculation convergence.