Graph theory and group contributions in the estimation of boiling points.
Estimation of normal boiling points of organic compounds using a group contribution method is known to be unsatisfactory and an attempt has been made to improve the accuracy of the estimations by including chemical graph information in the regressions. This leads to a measurable improvement in the results obtained for both a set of 63 alcohols and also a set of 541 structurally diverse organic compounds. This new approach was found to have better predictive ability than the group contribution approach both in the cross-validation tests and in predicting the normal boiling points for 32 new compounds.
Wang
S
S
Laboratory of Medicinal Chemistry, National Cancer Institute, National Institutes of Health, Bethesda, Maryland 20892.
Milne
G W
GW
Klopman
G
G
D000438:Alcohols / Q000737:chemistry*; D002625:Chemistry, Organic / Q000379:methods*; D002627:Chemistry, Physical / Q000379:methods*; D016208:Databases, Factual; D008956:Models, Chemical; D013816:Thermodynamics
D000438:Alcohols