CAJ | 학술논문

采用Materials Studio7.0软件分别模拟计算了30种常见脂肪醛的摩尔折射率（MR）、Balaban JY指数（BI）和Wiener指数（WI）.然后以这30种脂肪醛为样本集，三种量子化学参数为自变量，采用SPSS 13.0软件对30种脂肪醛的沸点做了多元线性逐步回归分析， Tb.p=263.108+5.878· MR-14.939·BI-0.098·WI（R=0.999 R2=0.998 s=4.313 F=4109.681 P<0.000 N=30）， QSPR模型相关系数达到优级，样本容量远大于统计学要求的数量，理论计算值与实验值基本吻合，模型稳定，对饱和脂肪醛的沸点有较好的预测能力.
채용Materials Studio7.0연건분별모의계산료30충상견지방철적마이절사솔（MR）、Balaban JY지수（BI）화Wiener지수（WI）.연후이저30충지방철위양본집，삼충양자화학삼수위자변량，채용SPSS 13.0연건대30충지방철적비점주료다원선성축보회귀분석， Tb.p=263.108+5.878· MR-14.939·BI-0.098·WI（R=0.999 R2=0.998 s=4.313 F=4109.681 P<0.000 N=30）， QSPR모형상관계수체도우급，양본용량원대우통계학요구적수량，이론계산치여실험치기본문합，모형은정，대포화지방철적비점유교호적예측능력.
The quantum chemical parameters for Molecular refractivity, Balaban index JY and Wiener index are calculated for 30 different aldehydes. The model for Quantum structure property relation(QSPR) QSPR of 30 aldehydes is set up with stepwise regress by SPSS 13.0. Tb.p=263.295+5.879·MR-15.005·BI-0.098·WI(R=0.999 R2=0.998 F=4121.964 s=4.31285 P<0.000 N=30). The correlation coefficient of the QSPR model comes to optimal level. The sample size is much greater than the number of statistical requirements. The theoretical calculation data is almost the same with experimental da?ta. It is shown that the QSPR model has a good stability. The model is capable of forecasting the boiling point of aldehydes.