Prediction of transport properties (viscosity and thermal conductivity coefficients) of organic compounds and their mixtures in the gas phase based on QSPR analysis

What priority area of ​​science and technology does it correspond to: energy and energy efficiency.

Research: applied.

Future prospect: to be completed

Research level: no analogues in the world.

Patent: no

Brief description, advantages, further prospects for application.

For the first time, within the framework of 1D-QSPR models, the possibility of estimating with acceptable accuracy (average relative error for approximation 2%, for prediction 3-5%) the viscosity and thermal conductivity of various organic substances (a training sample of about 5000 compounds) in the gas phase was discovered. In fact, for such an assessment, it is sufficient to know only the chemical composition of the corresponding molecule. It is shown that the key parameters for calculating these properties are the molecular weight, molecular refraction, and the sum of electronegativity of atoms. From the analysis of 1D-QSPR models for thermal conductivity, it follows that for polyatomic molecules, when thermal energy is transferred from one to another, part of this energy is spent on the polarization of another molecule. The relative part of this energy varies depending on the above three molecular parameters. This proportion is 0% for inert gases, for organic compounds it varies from 22% for small polar molecules (for example, diethyl carbonate) to 98% for polyatomic molecules that are easily polarized (for example, methylgentriacontylamine – C32H67N), the average for the sample is 87%. A computer expert system has been created and implemented to predict the indicated properties of new substances.

More details…