title: 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.
abstract: 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.
authors.affiliation: Department of Drug Design, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Villa Clara, C.P. 53100, Cuba.
authors.forename: Maykel Pérez
authors.initials: MP
authors.lastname: González
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
mesh_terms: 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
chemical_list: D047028:Macrocyclic Compounds; D009930:Organic Chemicals