Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index AITranslate
Abstract AITranslate
A colored hydrogen depleted graph was proposed to replace molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the vertices. Furthermore,the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further adapted to the multiplybonds,heteroatom containing compounds by using the related bond length to C-C bond instead of the adjacent topological distance and the valence δ i instead of the degree of vertex ν i in this paper.The index was highly correlated with the heat capacity of alkanes, unsaturated hydrocarbons, aromatics and sulfur containing compounds,etc.,and the calculated values were in good agreement with experimental data. The proposed Xu index promised to be a useful parameter in QSPR/QSAR research.
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1姚瑜元 许禄 等.－[J].计算机与应用化学,1995,12(1):20-24.
1陈国斌,任碧野,许友.一个新的拓扑指数用于复杂化合物热容的预测[J].湖南理工学院学报：自然科学版,1998,0(2):55-60.
2任碧野,罗北平,张一甫.有机物溶解度及辛醇/水分配系数的QSPR研究[J].华南理工大学学报：自然科学版,1999,27(5):89-94. 被引量：5
3罗北平,任碧野,邓超群.有机物溶解度和辛醇/水分配系数的QSPR研究[J].湘潭大学自然科学学报,2000,22(2):63-67. 被引量：10
4罗北平.一个新的拓扑指数预测烃类化合物临界参数[J].岳阳师范学院学报：自然科学版,2001,14(1):24-27.
5罗北平,彭晓春,任碧野.有机物气相色谱保留指数的QSPR研究[J].吉首大学学报,2000,21(1):43-49. 被引量：3
6陈桂珍,张树棠,黄正国.一种新拓扑指数X用于烯烃的QSAR研究[J].唐山师范学院学报,2009,31(2):11-15. 被引量：7
7袁琳,史学芳.多杂原子化合物的设计与合成[J].齐齐哈尔大学学报：自然科学版,2014,30(4):53-55.
8彭国文,肖方竹,邹和辉,胡肇航,曾波,聂长明.饱和一元脂肪醇沸点QSPR研究[J].南华大学学报：自然科学版,2010,24(3):88-91. 被引量：4
9李新华,朱龙观,俞庆森.一种修正分子连接性指数杂原子点价的新方法[J].化学学报,2000,58(1):13-18. 被引量：16
10沐来龙,冯长君.不饱和链烃沸点的拓扑研究[J].有机化学,2004,24(2):173-183. 被引量：7
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DOI：
Chinese Library Classification Number:O621.13[理学—有机化学]
Citation Information:
A colored hydrogen depleted graph was proposed to replace molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the vertices. Furthermore,the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further adapted to the multiplybonds,heteroatom containing compounds by using the related bond length to C-C bond instead of the adjacent topological distance and the valence δ i instead of the degree of vertex ν i in this paper.The index was highly correlated with the heat capacity of alkanes, unsaturated hydrocarbons, aromatics and sulfur containing compounds,etc.,and the calculated values were in good agreement with experimental data. The proposed Xu index promised to be a useful parameter in QSPR/QSAR research.
quote
| GB/T 7714-2015 | [1] CHEN Guo-bin, REN Bi-ye, XU You. Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index[J]. Rare Metals and Cemented Carbides, 1999(1): 30-35. |
| MLA | [1] CHEN Guo-bin, et al., "Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index." Rare Metals and Cemented Carbides, no. 1, 1999, pp. 30-35. |
| APA | [1] CHEN Guo-bin, REN Bi-ye, & XU You. (1999). Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index. Rare Metals and Cemented Carbides(1), 30-35. |
| IEEE | [1] CHEN Guo-bin, REN Bi-ye, and XU You, "Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index," Rare Metals and Cemented Carbides, no. 1, pp. 30-35, 1999. keywords: {graph theory, topological indices, organic compounds, heat capacity, QSAR/QSPR} |