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| O/I和量化参数值对脂肪醇-lgSw,lgKow的QSPR研究 | |
| 引用本文： | 曹红翠,吴启勋,周莲.O/I和量化参数值对脂肪醇-lgSw,lgKow的QSPR研究[J].河南师范大学学报(自然科学版),2009,37(6). |
| 作者姓名： | 曹红翠 吴启勋 周莲 |
| 作者单位： | 1. 青海大学,化工学院,西宁,810016;青海民族学院,化学系,西宁,810007 2. 青海民族学院,化学系,西宁,810007 3. 青海大学,化工学院,西宁,810016 |
| 摘 要： | 应用Chem3D8.0软件计算了与脂肪醇的lgSw,lgKow相关的O/I和结构参数,对51种脂肪醇的-lgSw,lgKow做了定量结构-性质关系(QSPR)的研究.给出了新的模型方程,它能表征定量结构关系.计算了脂肪醇的-lgSw,lgKow值,并与理论值进行了比较,证实了新模型的计算值与实验值比较接近.模型中自变量不存在相关关系,残差呈正态分布. |
| 关 键 词： | O/I值 量子化学参数 脂肪醇 定量结构———性质关系研究 |
Qspr of -lgSw,lgKow of Fatty Alcohols based on O/I and Quantum Chemical properties |
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| CAO Hong-cui,WU Qi-xun,ZHOU Lian.Qspr of -lgSw,lgKow of Fatty Alcohols based on O/I and Quantum Chemical properties[J].Journal of Henan Normal University(Natural Science),2009,37(6). | |
| Authors: | CAO Hong-cui WU Qi-xun ZHOU Lian |
| Abstract: | The quantitative structure property relationship (QSPR)of -lgSw,lgKow for 51 fatty alcohols is set up with O/I and quantum-chemical by chem3D 8.0.A new model is given out which can be used to characterize the structure-property relationship.The properties of fatty alcohols system are calculated and compared with theoretical values.It is proven that the calculated values of the new model coincide better with the experimental values.The independent variables in the models do not interrelate mutually and the residuals present normal distribution. |
| Keywords: | O/I quantum chemicals aliphatic alcohols quantities structure property relationship (QSPR) |
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