Relationships of Critical Temperatures to Calculated Molecular Properties

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.