Dataset for: Pooling solvent mixtures for solvation free energy predictions

DOI10.5281/zenodo.14238055Zenodo14238055MaRDI QIDQ6693483FDOQ6693483

Dataset published at Zenodo repository.

William H. Green, Florence H. Vermeire, Nathan Morgan, Emad al-Lbrahim, Roel Leenhouts

Publication date: 1 December 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

The datasets and supplementary materials for the manuscript "Pooling solvent mixtures for solvation free energy predictions" by Roel J. Leenhouts, Nathan Morgan, Emad Al Ibrahim, William H. Green, and Florence H. Vermeire.Citations should refer directly to the manuscript (Submitted). The preprint version of of the manuscript is available at: (Forthcoming) This data collection contains thermodynamic properties of organic solutes in mixed solvents comprized of organic solvents and water. The thermodyamic properties include solvation free energy at 298K (dGsolv) and solvation enthalpy at 298K (dHsolv). The dataset is limited to neutral solutes and solvents. Detailed information can be found in the "README.txt" file.

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