Estimation of the temperature dependence of the vaporization enthalpies of monofunctional aliphatic compounds

An approach for prediction of the temperature dependence of the vaporization enthalpies of monofunctional aliphatic compounds was developed and validated, based on 782 vaporization enthalpies of 303 monofunctional aliphatic compounds at the temperature range from 220 to 600 K. RMS (root-mean-square deviation between the predicted and experimental data) was 1.6 kJ•mol−1 and AD (average deviation) was 0.0 kJ•mol−1. Within the proposed approach, the recommended vaporization enthalpies at 298.15 K or derived using solution calorimetry approach were adjusted to an arbitrary temperature according to Kirchhoff's law of thermochemistry with the heat capacity change on vaporization also calculated from the vaporization enthalpies at 298.15 K. It was shown that the heat capacity change on vaporization of functionalized aliphatic compounds may be predicted from the correlation with the vaporization enthalpy that is general for aliphatic compounds.