Second-order Group Contribution Method for Tc, Pc, ω, ∆Gf0, ∆Hf0 and Liquid Densities of Linear and Branched Alkanes
Z. Li (TU Delft - Mechanical Engineering)
P. Dey – Mentor (TU Delft - Team Poulumi Dey)
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Abstract
Accurate prediction of thermodynamic properties of hydrocarbons is essential for chemical process modeling. Conventional group contribution methods often used to predict these properties. However, these methods often require extensive parameter set to handle structural complexities. A refined group contribution method for predicting thermodynamic properties of hydrocarbon isomers with reduced complexity and improved accuracy is presented and discussed. By combining the structural framework of Constantinou and Gani (CG94) with a sensitivity-based selection of second-order groups, a reduced yet highly effective set of twelve second-order groups is identified. This reduced set retains the predictive power comparable to more complex models while significantly reducing the number of parameters. Linear regression is applied to model standard enthalpies and Gibbs free energies of formation for a wide temperature range. To test broader applicability, the model is further extended to properties that require nonlinear regression, including critical temperatures, critical pressures, acentric factors, and liquid densities. For all cases, the proposed model achieves high predictive accuracy, demonstrating its robustness and generalizability. This methodology balances interpretability, efficiency, and performance, making it suitable for both research and industrial thermodynamic modeling.