QSPR of Critical Volumes for Organic Compounds

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Abstract The quantitative structure-property relationship(QSPR) of structurally diverse organic compounds and their critical volumes was studied using molecule modeling and the stepwise selection regression method.Based on 108 compounds of a total of 121 compounds,a new critical volume model was achieved,which contained 4 molecule descriptors with S=11.80 cm~3/mol and R~2=(0.994 2).Generally,the prediction results of the new model are satisfying.The new model indicated that critical volume was strongly related with the molecular volume,the molecular shape and the electric distribution on the molecular surface. It was suggested that quantitative structure parameters or molecular descriptors can give effective prediction of the critical volume.

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

Cite this article:

LI Shi-yu,QUE Hui-ling.QSPR of Critical Volumes for Organic Compounds[J] Chemcial Industry and Engineering, 2007,V24(2): 134-138

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