The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/f905ae7e-2950-4a9b-91b4-b592e4c788e9

Sharma, Shrinjay; Sleijfer, Josh J.; van der Zeeuw, Stach; Zorzos, Daniil; Lasala, Silvia et. al. (2025): Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/f905ae7e-2950-4a9b-91b4-b592e4c788e9.v1

Categories

• Physical Chemistry (incl. Structural)
• Organic Chemistry
• Theoretical and Computational Chemistry
• Chemical Engineering
• Engineering
• Chemical Sciences

Keywords

Alkanes Hydroisomerization Isomers Linear Regression Thermochemical properties Thermodynamics

Licence

CC0

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by Shrinjay Sharma , Josh J. Sleijfer , Stach van der Zeeuw , Daniil Zorzos , Silvia Lasala , Marcello S. Rigutto , Erik Zuidema, Umang Agarwal , Richard Baur, Sofia Calero , David Dubbeldam , Thijs Vlugt

Sample simulation files for "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization". Please read the README file for more information, and refer to the main manuscript for more details.

The training data set for the thermochemical properties of all isomers ranging from C1to C10 obtained from Scott's tables are listed in Thermochem_properties_C1-C10_isomers_Scotts_tables.xlsx. The Python script for the linear regression model is provided in Python_script_linear_regression.py. Thermochem_properties_C1-C14_linear_regression.xlsx contains the predicted thermo-chemical properties of all isomers till C14 molecules with temperatures ranging from (0−1000) K. The coefficients of the occurrences of the second order groups obtained using linear regression and the corresponding temperature dependent quadratic polynomial fits are also listed in this file. The reaction equilibrium distribution data of hydroisomerization of C10 and C14 molecules in the gas phase and MTW-type zeolite at 500 K are tabulated in in this excel file.

History

• 2025-03-20 first online, published, posted

Publisher

4TU.ResearchData

Format

worksheet/xlsx, script/py

Associated peer-reviewed publication

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

Organizations

TU Delft, Faculty of Mechanical Engineering, Department of Process and Energy, Engineering Thermodynamics