ESTIMATION METHOD OF EXPERIMENTALLY UNKNOWN CRITICAL PARAMETERS AND ACENTRIC FACTOR FOR MULTIATOMIC COMPOUNDS
DOI:
https://doi.org/10.18198/j.ind.gases.2014.0714Keywords:
Thermodynamic properties, Molecular structure, Critical parameters, Acentric factorAbstract
Each year there are new multiatomic chemical compounds synthesized. Their implication into different technological processes are restricted by lack of the reliable experimental p,v,T-data for these compounds. To predict their thermodynamic properties, i.e. critical temperatures, pressures, volumes and acentric factor, the QSPR (Quantitative Structure-Property Relationship) method can be used. Molecular structure description was performed using Simplex Representation of Molecular Structure (SiRMS). The correlations was developed using non-linear Random Forest method. The SiRMS approach shown to be perspective investigation and estimation method for thermodynamic properties of organic compounds. According to more than sufficient statistical characteristic sofmodels as to simple des-criptors’ interpretation, simplex method could be recommended as the instrument for the critical properties investigation and prediction.
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