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.
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