Information Content Measures and Prediction of Physical Entropy of Organic Compounds

Classification of isentropic molecules in terms of Shannon entropy

“…The properties of this structural descriptor were deeply studied in previous works of the Bonchev and Basak groups (see their key papers [3,5]). In general, Shannon entropy provides numerical estimates of the molecules' complexity, reflects their symmetry, and correlates with important physical and chemical properties (e.g., thermodynamic entropy or abundance) [2,3,[5][6][7][8][9]. There are also works on the link between Shannon estimates and probabilities of chemical processes are discussed [9][10][11][12][13].…”