Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Molecules from Rather Simple Topological Descriptors
Pablo R. Duchowicz, Eduardo Alberto Castro · SSRN Electronic Journal · 2001
The simplest topological molecular parameters are applied to predict critical temperatures and critical pressures within the realm of the QSAR/QSPR theory. Throguh the development of four different calculation schemes, it is shown the convenience to use the atomic coordination numbers for the different atoms and the corresponding identity of the chemical bonds.The agreement between theoretical and experimental data is satisfactory. Some limitations of the present approach are pointed out.