| 用GC-K1基团贡献法估算烃类物质的正辛醇-水分配系数 |
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| 引用本文： | 陈红萍,梁英华,刘永新. 用GC-K1基团贡献法估算烃类物质的正辛醇-水分配系数[J]. 石油化工, 2004, 33(12): 1152-1154 |
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| 作者姓名： | 陈红萍 梁英华 刘永新 |
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| 作者单位： | 河北理工大学,化工与生物技术学院,河北,唐山,063009 |
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| 摘 要： | 提出了一种新的估算烃类物质的正辛醇水分配系数的基团贡献法———GC-K1基团贡献法,该方法仅需要物质的常压沸点和相对分子质量。将烃类物质的基团划分为25个,用6类143种烃类物质的实验值进行回归,得到基团对正辛醇水分配系数的贡献值和模型参数。用三水平基团贡献法、AFC碎片常数法和分子连接性指数法分别预测烃类化合物的正辛醇水分配系数,结果表明,新模型的平均相对偏差为5 55%,均优于其它3种方法。
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| 关 键 词： | 基团贡献法 正辛醇-水分配系数 物性 参数 估算 |
| 文章编号： | 1000-8144(2004)12-1152-03 |
| 修稿时间： | 2004-08-02 |
Estimation of Octanol-Water Partition Coefficient of Hydrocarbon by GC-K1 Group Contribution |
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| Chen Hongping,Liang Yinghua,Liu Yongxin. Estimation of Octanol-Water Partition Coefficient of Hydrocarbon by GC-K1 Group Contribution[J]. Petrochemical Technology, 2004, 33(12): 1152-1154 |
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| Authors: | Chen Hongping Liang Yinghua Liu Yongxin |
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| Abstract: | A new model named GC-K1 group contribution method for estimating octanol-water partition coefficient of hydrocarbons was presented.The model only consisted of normal boiling points and relative molecular mass of compounds.Various hydrocarbons were divided into 25 groups.Group-contribution parameters of 25 groups were obtained by correlating experimental octanol-water partition coefficients of 143 hydrocarbons including alkanes,alkenes,alkynes,cyclohydrocarbons, aromatics and condensed aromatics.Compared with previous three-level group-contribution approach,atom/fragment contribution method(AFC) and molecular connectivity method,the average relative error of the new method was 5.55% and was obviously superior to other three methods. |
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| Keywords: | group-contribution octanol-water partition coefficient properties of matter parameter estimation |
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