Methods to Estimate Temperature-dependent Properties

Most QPPRs, QSPRs, or GCMs yield properties at a reference temperature. Temperature-dependent property estimation is often restricted to compounds for which the compound-specific temperature coefficients in thermodynamic or empirical relationships have been evaluated. Compound-specific temperature functions have the following general form  

Many thermodynamic models can be considered as property-temperature-property relationships  

In certain cases structure-temperature-property relationships have been developed that allow the estimation of a property as a function of both structure and temperature but do not require any additional compound properties. The general model is 

GCMs that allow temperature-dependent property estimations are specific cases of model 1.9.3  

Selected compound-specific functions, property-temperature-property relationships, or structure-temperature-property relationships are supplied and discussed in this book for density (Section 3.5), refractive index (Section 4.5), surface tension (Section 5.4), viscosity (Section 6.4), vapor pressure (Section 7.4), enthalpy of vaporization (Section 8.5), aqueous solubility (Section 11.8), and air-water partition coefficients (Section 12.5). 

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