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Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K
Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.
Date:
February 17, 2021
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
System:
The UNT Digital Library