Correlation between structure and normal boiling points of acyclic carbonyl compounds

被引：21

作者：

Balaban, AT

Mills, D

Basak, SC

机构：

[1] Univ Minnesota, Nat Resources Res Inst, Duluth, MN 55811 USA

[2] Polytech Univ, Dept Organ Chem, Bucharest 77206, Romania

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1999年 / 39卷 / 04期

关键词：

D O I：

10.1021/ci990024t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 degrees C.

引用

页码：758 / 764

页数：7

共 58 条

[1]

Balaban A., 1986, MATCH Commun. Math. Comput. Chem, V21, P115

[2] CORRELATIONS BETWEEN CHEMICAL-STRUCTURE AND NORMAL BOILING POINTS OF ACYCLIC ETHERS, PEROXIDES, ACETALS, AND THEIR SULFUR ANALOGS [J].