首页   按字顺浏览 期刊浏览 卷期浏览 Quantitative Structure Property Relationship in the Prediction of Melting Point and Boi...
Quantitative Structure Property Relationship in the Prediction of Melting Point and Boiling Point of Rigid Non-Hydrogen Bonding Organic Molecules

 

作者: P. Simamora,   S.H. Yalkowsky,  

 

期刊: SAR and QSAR in Environmental Research  (Taylor Available online 1993)
卷期: Volume 1, issue 4  

页码: 293-300

 

ISSN:1062-936X

 

年代: 1993

 

DOI:10.1080/10629369308029893

 

出版商: Taylor & Francis Group

 

关键词: melting point;boiling point;symmetry;entropy

 

数据来源: Taylor

 

摘要:

Simple techniques to predict the melting point (Tm) and boiling point (Tb) of non-hydrogen bonding rigid molecules have been developed. The compounds used include halogen, methyl, cyano, and nitro derivatives of benzene and polycyclic compounds. Melting point prediction uses additive constitutive properties e.g., molecular fragments and a non-additive non-constitutive property, molecular symmetry. Boiling point estimation employs only additive constitutive properties. It was found that symmetry affects the entropy of melting which in turn affects the melting point.

 

点击下载:  PDF (342KB)



返 回