分子诱导效应指数与脂肪族醛酮的沸点  

Molecular Inductive Effect Index and Boiling Point ofAliphatic Aldehydes and Alkanones

作　　者：张秀利[1] 汪勇先[1] 李俊玲[1] 林英武[1] 

机构地区：[1]中国科学院上海原子核研究所,上海201800

出　　处：《有机化学》2002年第11期897-901,共5页Chinese Journal of Organic Chemistry

摘　　要：利用分子诱导效应指数 ,建立了三参数方法计算脂肪族醛酮沸点的关系式 :ln(82 0 .5 -Tb) =6 .3832 7-1.2 396 1× 10 - 1 Nc+1.95 35 3ΔI +6 .6 84 34× 10 - 2 N ,式中Nc 为脂肪族醛酮中烷基部分的有效碳链长度 ;ΔI为具有相同碳原子数目的支链烷基与直链烷基的诱导效应指数的差值 ,它表示羟基对醛酮沸点的影响 ;Based on the molecular inductive effect index, a formula consisting of three parameters was proposed to calculate the boiling point of aliphatic aldehydes and alkanones. In( 820.5 - T-b) = 6.38327 - 23961 x 10(-1) N-e + 1.95353DeltaI + 6.68434 x 10(-2) N, where the N-e is the effective length of carbon chain of alkyl group in the aliphatic aldehydes and allcanones. The DeltaI is the inductive effect index difference between the corresponding branched and normal alkyl isomer containing the same carbon atom number, which expresses the effect of carbonyl group on the boiling point of aliphatic aldehydes and alkanones. N is the numbers of carbon atoms of aliphatic aldehydes and alkanones.

关 键 词：分子诱导效应指数 沸点 QSPR研究 脂肪族醛 脂肪族酮 定量结构一活性相关性 

分 类 号：O621[理学—有机化学]