Quantitative Structure-property Relationships for Aqueous Solubilities of Halogenated Aromatic Compounds
作者:
TerenceT. Blair,
Eric Gifford,
WilliamE. Acree,
Chun-Che Tsai,
期刊:
Physics and Chemistry of Liquids
(Taylor Available online 1992)
卷期:
Volume 24,
issue 3
页码: 137-160
ISSN:0031-9104
年代: 1992
DOI:10.1080/00319109208027264
出版商: Taylor & Francis Group
关键词: Molecular connectivity indices;halogenated aromatics;polyhalogenated biphenyls;QSPR;water solubility
数据来源: Taylor
摘要:
Quantitative structure-property relationships (QSPRs) have been examined for the aqueous solubility of halogenated benzenes, polychlorobiphenyls, polybromobiphenyls, and polychloronaphthalenes at 20 to 25°C. Multiple regression correlations of aqueous mole fraction solubility (X) with molecular size descriptors (molecular weight, total molecular surface area, or various zero-order molecular connectivity indices) and a combined molecular symmetry and structure descriptor (R* Molecular size descriptor) are reported. A generalized correlation takes the form ofwhere 1 ≤ m ≤ 2,airefers to theith regression coefficient, andRis a molecular redundancy index. The best correlation found, from the standpoint of reduced standard deviations and calculational simplicity, does not contain a melting temperature term (a2= 0). Derived QSPRs enable estimation of aqueous solubilities based solely on structural information.
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