Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds
Alexandrù T. Balaban, Denise R. Mills, Subhash C. Basak · Journal of Chemical Information and Computer Sciences · 1999
Acyclic saturated and unsaturated carbonyl compounds (mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids) with various degrees of branching but devoid of hydrogen bonding were included in a quantitative structure−property relationship study for correlating chemical structure with normal boiling points. Three separate correlations are presented in terms of five topological indices: for 127 mono- and dialdehydes and -ketones, for 73 esters, and for the combined set of all 200 carbonyl compounds. Standard deviations are lower than 7 °C.