QSPR Models for the Critical Temperature and Pressure of Cycloalkanes

Two QSPR models for the prediction of the critical temperature and pressure of cycloalkanes were developed. Geometrical optimization and frequency analysis were carried out with B3lyp method and 6-311g(d,p) basis set by Gaussian-16 software. Alvadsec software computes molecular descriptors based on the optimized geometry. Four and six molecular descriptors had significant contributions to the critical temperature and pressure of cycloalkanes,respectively. The determined coefficients are 0.9984 and 0.9979 for Tc and Pc models, respectively. The two models were proved to be robust and reliable with LOOCV, LMOCV, external validation and applica-bility domain analysis.