A new connectivity index and inverse index of alkanes, fatty aldehydes and ketones of the quantitative relationship between the boiling point.pdf
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Organic system of nomenclature based on the principle of atomic structure and bonding characteristics, the definition of atomic ordinal number of the staining (fi), alkanes and derivatives of its hydrogen atoms to achieve molecular Africa characterization of uniqueness. In the adjacency matrix of molecular graphs based on the new construction by the fi connectivity index (mQ) and its inverse index (mQ). 85 kinds of alkanes boiling point (Tb) with one of 0Q, 1Q and carbon atoms of the largest degree of support (δmax) regression equation: ln (714-Tb) =- 0.14720 Q-0.00411 Q +0.0089 δmax +6.5164, R = 0.9989; 72 species of aliphatic aldehydes and Tb and 1Q, 1Q, and the ternary δmax equation: ln (693-Tb) =- 0.22671Q-0.00671Q +0.0301 δmax +6.1425, R = 0.9990. 157 kinds of organic matter that Tb and 0Q, 1Q and δmax the QSPR model: ln (690-Tb) =- 0.03200 Q +0.00051 Q +0.0195 δmax +6.1590, R = 0.9976. The results showed that the production index has good selectivity and the nature of the structure of relevance, the calculation method is simple, accurate and reliable.
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All languages:English Chinese (Simplified) Chinese (Traditional)
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