Density functional theory calculations on saturated monobasic ketones, aldehydes, and ethers were carried out using Gaussian‐16 software. For each compound, the most stable molecule with the lowest energy and no imaginary frequency was found, and the molecular descriptors were calculated using the Alvadesc software based on the optimized geometry. The stepwise MLR method was used to develop a four‐parameter linear regression equation between the critical temperatures and molecular descriptors of 50 compounds in the training set, with a correlation coefficient of .9991. The QSPR model was robust and reliable, according to the Fisher and student‐t tests, the Durbin‐Watson test, cross‐validation and external validation, and application domain analysis.

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