A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient

1996/01/01 by Subhash C. Basak, Brian D. Gute, Gregory D. Grunwald · 1 citation
Computer Science · Chemistry · #Computational Drug Discovery Methods #Free Radicals and Antioxidants #Analytical Chemistry and Chromatography

paper · doi:10.1021/ci960024i

openalex publication_date 1996/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26

Abstract

We have used topological, topochemical and geometrical parameters in predicting: (a) normal boiling point of a set of 1023 chemicals and (b) lipophilicity (log P, octanol/water) of 219 chemicals. The results show that topological and topochemical variables can explain most of the variance in the data. The addition of geometrical parameters to the models provide marginal improvement in the model's predictive power. Among the three classes of descriptors, the topochemical indices were the most effective in predicting properties.

Citations

• Characterization of molecular branching
• Correlation between Structure and Normal Boiling Points of Haloalkanes C1-C4 Using Neural Networks
• Topological indices based on topological distances in molecular graphs
• Discrimination of isomeric structures using information theoretic topological indices
• Structural Determination of Paraffin Boiling Points

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