摘要
烷烃以及醇在水中形成的空腔表面积CSA可由下式计算:CSA=122.984+8.65736SBL-103.862△MPEI。其中SBL是分子中所有化学键长度的总和,△MPEI是含有相同碳原子数目的(烷烃或者醇)支链异构体分子极化效应指数MPEI_支与直链异构体分子极化效应指数MPEI_直的差值。
The cavity surface area(CSA) of paraffin and alcohol in water can be calculated by the expression: CSA = 122.984 + 8.65736SBL - 103. 862AMPEI. Where the parameter SBL is the sum of bond length in the molecule, AMPEI is the difference of molecular polarizability effect index between the normal chain isomer and the branched chain isomer which bearing same carbon atom number for the paraffin or alcohol.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1998年第3期248-252,共5页
Chinese Journal of Organic Chemistry
关键词
烷烃
醇
空腔表面积
分子极化效应
水溶解性
paraffin, alcohol, cavity surface area, molecular polarizability effect index
