Application of molecular topology to liquid viscosity prediction for a group of organic compounds

被引:23
作者
García-Domenech, R
Villanueva, A
Gálvez, J
Gozalbes, R
机构
[1] Univ Valencia, Fac Pharm, Dept Chim Phys, Unite Rech Concept Medicaments & Connect Mol, E-46100 Valencia, Spain
[2] Univ Paris 07, Inst Topol & Dynam Syst, CNRS, UPRES A7086, F-75005 Paris, France
关键词
viscosity; connectivity indices; electrotopological indices; multilinear regression;
D O I
10.1051/jcp:1999205
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Molecular Topology has been applied to search for a mathematical model able to predict liquid viscosity values for an extensive group of organic compounds with C, H, O, N, S and halogenous atoms. The topological descriptors we have used are the connectivity indices from Kier et Hall -up to fourth order-, and the electrotopological indices. Quality of regression equation finally selected has been evaluated by a crossvalidation study.. Viscosity of ail compounds excepted 1,1,2-trichlorotrifluoro etane is correctly predicted by the model proposed.
引用
收藏
页码:1172 / 1185
页数:14
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