title: Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: part 1. Boiling point and melting point.
abstract: The UPPER (Unified Physicochemical Property Estimation Relationships) model uses enthalpic and entropic parameters to estimate 20 biologically relevant properties of organic compounds. The model has been validated by Lian and Yalkowsky on a data set of 700 hydrocarbons. The aim of this work is to expand the UPPER model to estimate the boiling and melting points of polyhalogenated compounds. In this work, 19 new group descriptors are defined and used to predict the transition temperatures of an additional 1288 compounds. The boiling points of 808 and the melting points of 742 polyhalogenated compounds are predicted with average absolute errors of 13.56 K and 25.85 K, respectively.
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA. Electronic address: admire@pharmacy.arizona.edu.
authors.forename: Brittany
authors.initials: B
authors.lastname: Admire
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA.
authors.forename: Bo
authors.initials: B
authors.lastname: Lian
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA.
authors.forename: Samuel H
authors.initials: SH
authors.lastname: Yalkowsky
mesh_terms: D005227:Fatty Acids / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D008956:Models, Chemical; D012984:Software; D044366:Transition Temperature
chemical_list: D005227:Fatty Acids; D006841:Hydrocarbons, Aromatic; D006846:Hydrocarbons, Halogenated
keywords: Boiling point; Melting point; Polybromodiphenyl ethers (PBDEs); Polychlorinated biphenyls (PCBs); Polychlorinated dibenzo-p-dioxins (PCDDs); Polychlorinated dibenzofurans (PCDFs)