On the basis of
the linear free energy relationships theory and thermodynamics formulas,
a new method predicting critical temperature (T
c) of pure fluids is proposed for the first time. Sixteen homologues
of 616 substances have been regressed and correlation equations between T
c and molecular descriptors are obtained. The
mean relative deviations of the 16 equations are from 0.01% to 2.73%,
and most of them are under 2%. In addition, the squared correlation
coefficients are from 0.90 to 0.98. Moreover, the equations are tested
through cross-validation by the leave-one-out procedure and most of
the squared correlation coefficients are greater than 0.90. The results
reveal that the equations exhibit better effect with simple form of
equation, high prediction accuracy, and definitude theory meaning.
This study successfully combines macroscopic physical properties of
fluids with their molecular microstructure and breaks through the
experimental or theoretical application scope, perfecting calculation
of critical temperature for pure liquids.
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