Study on QSPR of alcohols with a novel edge connectivity index F-m
文献类型：期刊论文
| 作者 | Mu LL ; Feng CJ ; Xu L |
| 刊名 | match-communications in mathematical and in computer chemistry
 |
| 出版日期 | 2006 |
| 卷号 | 56期号:1页码:217-230 |
| 关键词 | TOPOLOGICAL INDEXES ADJACENCY RELATIONSHIPS GRAPH-THEORY DESCRIPTORS ALKANES CHEMISTRY QSPR/QSAR MATRIX VOLUME |
| ISSN号 | 0340-6253 |
| 通讯作者 | mu ll |
| 中文摘要 | a novel edge degree f(i) for heteroatom and multiple bonds in molecular graph is derived on the basis of the edge degree delta(e(r)). a novel edge connectivity index f-m is introduced. the multiple linear regression by using the edge connectivity index f-m and alcohol-type parameter delta, alcohol-distance parameter l can provide high-quality qspr models for the normal boiling points (bps), molar volumes (mvs), molar refraction (mrs), water solubility(log(1/s)) and octanol/water partition (logp) of alcohols with up to 17 non-hydrogen atoms. the results imply that these physical properties may be expressed as a liner combination of the edge connectivity index and alcohol-type parameter, 6, alcohol-distance parameter, l. for the models of the five properties, the correlation coefficient r and the standard errors are 0.9969,3.022; 0.9993, 1.504; 0.9992, 0.446; 0.9924,0.129 and 0.9973,0.123 for bps, mvs, mrs, log(1/s) and logp, respectively. the cross-validation by using the leave-one-out method demonstrates the models to be highly reliable from the point of view of statistics. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000240967000013 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16775]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Mu LL,Feng CJ,Xu L. Study on QSPR of alcohols with a novel edge connectivity index F-m[J]. match-communications in mathematical and in computer chemistry,2006,56(1):217-230. |
| APA | Mu LL,Feng CJ,&Xu L.(2006).Study on QSPR of alcohols with a novel edge connectivity index F-m.match-communications in mathematical and in computer chemistry,56(1),217-230. |
| MLA | Mu LL,et al."Study on QSPR of alcohols with a novel edge connectivity index F-m".match-communications in mathematical and in computer chemistry 56.1(2006):217-230. |
入库方式： OAI收割
来源：长春应用化学研究所
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