摩尔响应值与分子连接性指数关系的再研究

对链烷烃、链烷醇、苯系列和酮类化合物选择适当的分子连接性指数，用摩尔响应值对它们进行多元线性回归，结果表明两者之间存在良好的相关性。

A Further Study on the Correlation Between Molar Response Value and Molecular Connectivity Indices

It has been shown that there exists very good correlation between molar response values and corresponding molecular connectivity indices for alkane, benzene series and alkanol on both TCD and FID and for ketone on TCD. The results of multivariate linear regression are as follows. Molar response values (SM) on TCD: alkanes SM = 32.55 + 32.71 1X + 1.20 2X - 7.33 3X, r = 0.9951, S = 1.6313, N = 32 (1) benzene series SM = 30.00 + 20.30 1Xv + 13.32 2X, r = 0.9880, S = 2.7689, N = 13 (3) alkanols SM =42.22 + 23.71 1Xv + 4.52 2X, r = 0.9914, S = 3.9610, N = 17 (5) ketones SM = 55.10 + 21.46 1Xv + 4.82 2Xv, r = 0.9914, S = 3.1361, N = 11 (7) Molar response values (SM) on FID: alkanes SM = 14.58 + 23.76 1X + 7.77 2X + 2.52 3X, r = 0.9967, S = 2.1762, N = 50 (2) benzene series SM = 39.45 + 22.25 1Xv + 6.63 2X, r = 0.9880, S = 2.4137, N = 20 (4) alkanols SM = -5.31 + 25.48 1Xv + 8.92 2Xv r = 0.9930, S = 4.8979, N = 14 (6) where r and S are regression coefficient and residual standard deviation, respectively; N is the data number; 1X, 2X and 3X are the first, second and third order molecular connectivity indices, respectively. 1Xv and 2Xv are the first and second order molecular connectivity indices for which the oxygen atom and the degree of unsaturation has been revised, respectively.