Structural vector description and estimation of normal boiling points for 66 aromatic hydrocarbons

被引：0

作者：

Liu, SS

Yin, CS

Cai, SX

Li, ZL

机构：

[1] Chongqing Univ, Coll Biomed Engn, Chongqing 400044, Peoples R China

[2] Univ Sci & Technol China, Dept Appl Chem, Hefei 230026, Peoples R China

[3] Guilin Inst Technol, Dept Appl Chem, Guilin 541004, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 2000年 / 11卷 / 12期

关键词：

molecular vector-type descriptor; aromatic hydrocarbon; normal boiling point;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability.

引用

页码：1089 / 1092

页数：4

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