首页   按字顺浏览 期刊浏览 卷期浏览 Calculation of octanol-water partition coefficients of organic solutes from their molec...
Calculation of octanol-water partition coefficients of organic solutes from their molecular volumes

 

作者: John T Edward,  

 

期刊: Canadian Journal of Chemistry  (NRC Available online 1998)
卷期: Volume 76, issue 9  

页码: 1294-1303

 

ISSN:0008-4042

 

年代: 1998

 

DOI:10.1139/v98-162

 

出版商: NRC Research Press

 

数据来源: NRC

 

摘要:

Bodor and Buchwald (8) have produced a two-parameter equation for calculating the logarithm of the partition coefficient (logP) of an organic solute betweenn-octanol and water. They computed the first parameter, a van der Waals volume of the of the solute molecule, using an algorithm combining analytical and numerical techniques. This parameter can be obtained more simply by addition of increments for the various atoms making up the molecule. The second parameterN,an integer, is obtained by summation of the integralNvalues associated with the different polar groups present in the molecule, as long as these polar groups are not too close to each other. TheNterm results in a decrease in logP.TheNparameter is thought to measure the total number of H-bonds between the hydrogen of water and H-acceptor bonding sites of the various polar groups of the solute molecule. The detailed nature of the hydrogen bonds between a polar group and water can be elucidated by calculations involvingNandV0, the partial molal volume in water of a solute molecule containing this group.Key words: partition coefficient, molecular volume, hydrogen bonding, van der Waals volume.

 

点击下载:  PDF (121KB)



返 回