Estimation of Chromatographic Retention Index of Chlorinated Hydroxybenzaldehyde by Correlated Indexes

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Abstract Based on the chemical topological theory,Kier's molecular connectivity index((()~mX~p_v)) and Hall's electrotopological state index(E_n)of 25 chlorinated hydroxybenzaldehyde derivatives were calculated.The quantitative structure-retention index relationships(QSRR) between the chromatographic retention index(R.I.) of 25 chlorinated hydroxylbenzaldehydes and E_n,()~mX~p_v,were investigated with multiple regression.By forstepwise regression analysis,the best QSRR model is set up as follows: R.I.=-649.379+824.837 E_6+461.030()~1X~p_v,n′=22,R=0.988,F=398.22,S=28.78.Detected by Jackknife method,the model showed better predictability and stability.The calculated values were in good agreement with experimental data and were favorable with literature data.

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Received 2006-11-15; published 2006-11-15

Cite this article:

FENG Chang-jun~1,YUE Wei~2,LI Ming-jian~2 .Estimation of Chromatographic Retention Index of Chlorinated Hydroxybenzaldehyde by Correlated Indexes[J] Chemcial Industry and Engineering, 2006,V23(6): 486-490

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