Prediction of thermodynamic properties: centerpiece approach—how do we avoid confusion and get reliable results?

Sergey P Verevkin,Irina V Andreeva,Kseniya V Zherikova,Aleksey A Pimerzin

doi:10.1007/s10973-021-11115-4

Abstract

The absolute vapor pressures of three amino-alcohols were measured using the transpiration method. The consistent set of standard molar enthalpies of vaporization for eighteen amino-alcohols was evaluated using empirical and structure–property correlations. The averaged values of vaporization enthalpies were recommended as reliable benchmark properties for the heat management of CO2 capture technologies. Centerpiece approach based on the group-additivity principles was developed toward amino-alcohols.Graphic abstract

Highlights

The group-additivity (GA) approach offers an excellent way of assessing the thermodynamic properties of molecules whose properties have not been measured
Vapor pressures of 1-(dimethylamino)-2-propanol, 2-(phenyl-amino)-ethanol, and 2-(benzyl-amino)-ethanol at different temperatures were measured by using the transpiration method with a self-made setup [10, 11]
The experimental absolute vapor pressures, pi, and temperature dependences measured with the help of the transpiration method for amino-alcohols were fitted with the following equation [10]: R × ln(pi∕pref)

Summary

Introduction

The group-additivity (GA) approach offers an excellent way of assessing the thermodynamic properties of molecules whose properties have not been measured. Vapor pressures of 1-(dimethylamino)-2-propanol, 2-(phenyl-amino)-ethanol, and 2-(benzyl-amino)-ethanol at different temperatures were measured by using the transpiration method with a self-made setup [10, 11].

Results

Conclusion