[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.
Su
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Department of Chemistry, University of Science & Technology of China, Hefei, 230026.
Wu
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N
Shi
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D000473:Alkanes / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D007659:Ketones / Q000737:chemistry*
D000473:Alkanes; D006841:Hydrocarbons, Aromatic; D007659:Ketones