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Prediction of boiling points of organic compounds by QSPR tools

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成果类型:
期刊论文
作者:
Dai Yi-min*;Zhu Zhi-ping;Cao Zhong;Zhang Yue-fei;Zeng Ju-lan;...
通讯作者:
Dai Yi-min
作者机构:
[Cao Zhong; Zhang Yue-fei; Zhu Zhi-ping; Zeng Ju-lan; Dai Yi-min; Li Xun] Changsha Univ Sci & Technol, Sch Chem & Biol Engn, Hunan Prov Key Lab Mat Protect Elect Power & Tran, Changsha 410004, Hunan, Peoples R China.
通讯机构:
[Dai Yi-min] C
Changsha Univ Sci & Technol, Sch Chem & Biol Engn, Hunan Prov Key Lab Mat Protect Elect Power & Tran, Changsha 410004, Hunan, Peoples R China.
语种:
英文
关键词:
Equilibrium electro-negativity;Molecular descriptor;Normal boiling point;Organic compound;Quantitative structure-property relationship (QSPR)
期刊:
Journal of Molecular Graphics and Modelling
ISSN:
1093-3263
年:
2013
卷:
44
页码:
113-119
机构署名:
本校为第一且通讯机构
院系归属:
化学与生物工程学院
摘要:
The novel electro-negativity topological descriptors of YC, WC were derived from molecular structure by equilibrium electro-negativity of atom and relative bond length of molecule. The quantitative structure-property relationships (QSPR) between descriptors of YC, WC as well as path number parameter P3 and the normal boiling points of 80 alkanes, 65 unsaturated hydrocarbons and 70 alcohols were obtained separately. The high-quality prediction models were evidenced by coefficient of determination (R2), the standard error (S), average absolute errors (AAE) and predictive parameters (Q ext2, R2V,...

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