Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization.

ABSTRACT: Linear regression (LR) is used to predict thermochemical properties of alkanes at temperatures (0-1000) K to study chemical reaction equilibria inside zeolites. The thermochemical properties of C₁ until C₁₀ isomers reported by Scott are used as training data sets in the LR model which is used to predict these properties for alkanes longer than C₁₀ isomers. Second-order groups are used as independent variables which account for the interactions between the neighboring groups of atoms. This model accurately predicts Gibbs free energies, enthalpies, Gibbs free energies of formation, and enthalpies of formation for alkanes which exceeds the chemical accuracy of 1 kcal/mol and outperforms the group contribution methods developed by Benson et al., Joback and Reid

SUBMITTER: Sharma S 

PROVIDER: S-EPMC11457146 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature