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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 alkanes and alcohols formed in water can be calculated as follows: CSA = 122.984 + 8.65736SBL-103.862ΔMPEI. Where SBL is the sum of all the chemical bond lengths in the molecule, and Δ MPEI is the molecular orbital polarization index of the (alkane or alcohol) branched isomer with the same number of carbon atoms. The MPEI-branch and the linear isomer molecular polarization index MPEI _ Straight difference.