Fragment descriptors in the QSPR method: Their use for calculating the enthalpies of vaporization of organic substances
N. I. Zhokhova, Vladimir A. Palyulin, Igor I. Baskin, Alexey N. Zefirov, N. S. Zefirov · Russian Journal of Physical Chemistry A · 2007
The quantitative structure-property relationship (QSPR) method was used to study the enthalpy of vaporization at 25°C of 65 organic compounds representing 13 different classes. As an alternative to the dependence of the enthalpy of vaporization on the boiling temperature, a neural network QSPR model is suggested that allows this property to be predicted with the use of descriptors taking into account the fragment composition of molecules.