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FENG Chang-jun, YANG Wei-hua
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Abstract: An atomic colouring number (fi) defined on the basis of the syst ematic n omenclature principle of organic compounds and the structure characteristics of bonding atoms has excellent selectivity for non-hydrogen atoms in alkanes and alkyl derivative molecules. On the basis of adjacency matrix, two novel connec tivity indexes (mQ and its converse index mQ ) are constructed from fi. The boiling points (Tb, K) of 85 alkanes can be expressed by means of 0Q1Qand δmax (the largest point valence of carbon atom): ln(714-Tb)=-0.1472 0Q-0.00411Q+0.0089δmax+6.5164, R=0.998 9; A satisfactory function for 72 aliphatic aldehydes and alkanones is established, i.e.: ln(693-Tb)=-0.22671< /sup> Q-0.00671Q+0.0301δmax+6.1425, R=0.999 0. The boiling points for above mentioned 157 organic compounds are expressed as: ln(690-Tb)=-0.03200Q+ 0.0005 1Q+0.0195δmax+6.1590, R=0.99 7 6. Their correlativities are more ideal than those by the literature method s. It is concluded that the indices bear good structure selectivity and property rel ativity. For this new method the calculation is convenient and the result is accurate.
Key words: atomic colouring number, connectivity index, converse index, alkane, a liphatic aldehydes and alkanones, boiling point, QSPR model
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FENG Chang-jun, YANG Wei-hua. QSPR Models of Boiling Points of Alkanes and Aliphatic Aldekydes, Alkanones with a Novel Connectivity Index and Its Converse Index[J].J4, 2003, 41(01): 97-101.
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http://xuebao.jlu.edu.cn/lxb/EN/Y2003/V41/I01/97
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