中国科学技术大学学报 ›› 2010, Vol. 40 ›› Issue (10): 1004-1010.DOI: 10.3969/j.issn.0253-2778.2010.10.003
• 原创论文 • 上一篇 下一篇
谢 昆
收稿日期:
修回日期:
出版日期:
发布日期:
通讯作者:
作者简介:
基金资助:
XIE Kun
Received:
Revised:
Online:
Published:
摘要： 应用电拓扑状态指数为描述符，建立了乙腈溶剂中43个有机化合物的pKa数值的定量构效关系（QSPR）模型.“逐一剔除”交叉验证的结果证明模型具有良好的稳定性和较强的预测能力.建立的最佳七元回归模型为
关键词: 电拓扑状态指数, QSPR, pKa值, 有机化合物, 乙腈
Abstract: The quantitative structure-property relationships (QSPR) model for pKa values of 43 organic compounds in acetonitrile were established by using electrotopological state indices as descriptors. Leave-one-out cross validation was performed, which confirmed the good stability and powerful prediction of this model. A satisfactory relationship is expressed as
Key words: electrotopological state indices, QSPR, pKa value, organic compounds, acetonitrile
谢 昆，乔 澍，付 川，程 聪. QSPR方法预测乙腈溶剂中有机化合物的酸性解离常数[J]. 中国科学技术大学学报, 2010, 40(10): 1004-1010.
XIE Kun, QIAO Shu, FU Chuan, CHENG Cong. Prediction of pKa of organic compounds in acetonitrile with QSPR method[J]. Journal of University of Science and Technology of China, 2010, 40(10): 1004-1010.
0 / / 推荐
导出引用管理器 EndNote|Ris|BibTeX
链接本文: http://just-cn.ustc.edu.cn/CN/10.3969/j.issn.0253-2778.2010.10.003
http://just-cn.ustc.edu.cn/CN/Y2010/V40/I10/1004
