QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals.
We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.
González
Maykel Pérez
MP
Department of Drug Design, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Villa Clara, C.P. 53100, Cuba.
Toropov
Andrey A
AA
Duchowicz
Pablo R
PR
Castro
Eduardo A
EA
D002627:Chemistry, Physical / Q000379:methods* / Q000706:statistics & numerical data; D003198:Computer Simulation; D047028:Macrocyclic Compounds / Q000737:chemistry; D008956:Models, Chemical; D008970:Molecular Weight; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D044366:Transition Temperature
D047028:Macrocyclic Compounds; D009930:Organic Chemicals