Literature DB >> 11277723

Correlation of the solubilities of gases and vapors in methanol and ethanol with their molecular structures.

A R Katritzky1, D B Tatham, U Maran.   

Abstract

Two four-parameter quantitative structure-property relations, with R2 = 0.95 and R2 = 0.97, respectively, gave good correlations for the solubilities of 87 gases and vapors in methanol and 61 in ethanol. All the descriptors used are derived solely from the structures of the molecules, making it possible to predict solubilities for unavailable or unknown compounds.

Entities:  

Year:  2001        PMID： 11277723     DOI： 10.1021/ci000124v

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  3 in total

1.  Solubility prediction by recursive partitioning.

Authors:  Xiaoyang Xia; Edward Maliski; Janet Cheetham; Leszek Poppe
Journal:  Pharm Res       Date:  2003-10       Impact factor: 4.200

2.  QSAR and classification models of a novel series of COX-2 selective inhibitors: 1,5-diarylimidazoles based on support vector machines.

Authors:  H X Liu; R S Zhang; X J Yao; M C Liu; Z D Hu; B T Fan
Journal:  J Comput Aided Mol Des       Date:  2004-06       Impact factor: 3.686

3.  Machine Learning Quantitative Structure-Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons.

Authors:  Karl Marti Toots; Sulev Sild; Jaan Leis; William E Acree; Uko Maran
Journal:  Int J Mol Sci       Date:  2022-07-07       Impact factor: 6.208
  3 in total

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