Quantitative Structure-Retention Relationships for Alkane and Its Derivatives Based on Electrotopological State Index and Molecule Shape Index

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Abstract Quantitative structure-property relationships(QSPR) have been demonstrated to be a powerful tool in chromatography and used to obtain simple models to explain and predict the chromatographic behavior of various classes of compounds.On the basis of the characteristics of atomic types in molecule,Hall's electrotopological state indices(E_n) and Kier's molecule shape index((()~mK)) are calculated for 117 alkanes,cyclanes,aliphatic alcohol,aliphatic ketones.(()~mK) and E_n are developed for research on gas chromatography retention indices(R.I.) of such compounds.With this,4 satisfactory relationships between R.I.and E_n,(()~mK) are abtained by using Stepwise and Partial Least Squares(PLS),and the bivariate correlation coefficients are more than 0.991.The calculated values were in good agreement with experimental data and favorable with literature data.These models can better elucidate the change rules of gas chromatography retention indices for such compounds.

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Received 2007-03-15; published 2007-03-15

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FENG Hui,MU Lai-long.Quantitative Structure-Retention Relationships for Alkane and Its Derivatives Based on Electrotopological State Index and Molecule Shape Index[J] Chemcial Industry and Engineering, 2007,V24(2): 161-168

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