Relationships of Critical Temperatures to Calculated Molecular Properties

J. Chem. Inf. Comput. Sci., 38 (2), 293 -299, 1998. ci970071q S0095-2338(97)00071-1
Web Release Date: February 24, 1998

Relationships of Critical Temperatures to Calculated Molecular Properties

Alan R. Katritzky* and Lan Mu

University of Florida, Center for Heterocyclic Compounds, Department of Chemistry, P.O. Box 117200, Gainesville, Florida 32611-7200

Mati Karelson

Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu, EE 2400, Estonia

Received August 30, 1997

Abstract:

Quantitative structure-property relationships (QSPR) of critical temperatures with small numbers of physically significant molecular descriptors are developed using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant one-parameter model correlates to the critical temperatures of 76 hydrocarbons at R² = 0.953. A successful three-parameter model for 165 diverse compounds (R² = 0.955) reveals fundamental structural influences on liquid-state properties.

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