Relationship between Heat Capacity and Topological Characteristics of Molecules in a Series of Gaseous Substituted Derivatives of Alkenes at a Pressure of 100 kPa and in the Temperature Range from 298.15 to 1000 K

Abstract

A structure–property multivariate nonlinear model for calculating the isobaric molar heat capacity of alkenes in the gas phase is proposed. The inclusion of topological descriptors, such as the Wiener index, Randich index, topological matrix eigenvalues, etc., as well as an index that takes into account the cis and trans isomers of alkenes, is a feature of this model. The resulting model adequately describes the specific heat of hydrocarbons with more than three carbon atoms. A relevant algorithm for calculating the molar heat capacity is developed. The proposed model can be used in chemical engineering and the technological design calculations of chemical reactors and petrochemical plants.