Descriptor of a Structure–Property Model for Calculating the Critical Temperature of a Liquid–Vapor Phase Transition with the Topological Characteristics of Alkene Molecules

Dolomatov, M. Yu.; Аубекеров, Т. М.; Koledin, O. S.; Akhtyamova, K. R.; Vagapova, E. V.; Kovaleva, E. A.

doi:10.1134/s0036024419120069

Cited by 7 publications

(1 citation statement)

References 6 publications

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“…The QSPR approach has been applied to forecast many physicochemical properties, such as normal boiling point [3–5], thermal conductivity [6], retention time [7], critical micelle concentration (CMC) [8], standard enthalpies [9], toxicity degree [10], lower flammability limits [11], piC50 [12] and logP [13], and so forth. In the past 30 years, the relationship between the critical temperature and molecular descriptors of compounds has aroused widespread interest among chemists [14–24].…”

Section: Introductionmentioning

confidence: 99%

Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors

Huoyu

Zhiqiang

Zhanggao

et al. 2022

Int J of Quantum Chemistry

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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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