Prediction method of solubility parameter based on molecular structure

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  • YONEZAWA Setsuko
    Department of Chemical Engineering, Faculty of Engineering
  • KOBUCHI Shigetoshi
    Department of Environmental Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University
  • FUKUCHI Kenji
    Department of Chemical and Biological Engineering, Ube National College of Technology
  • SHIMOYAMA Yusuke
    Department of Chemical Engineering, Faculty of Engineering
  • ARAI Yasuhiko
    Department of Chemical Engineering, Faculty of Engineering

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Other Title
  • 分子構造に基づく溶解度パラメータの推算法
  • ブンシ コウゾウ ニ モトヅク ヨウカイド パラメータ ノ スイサンホウ

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Abstract

A prediction method for solubility parameters has been proposed based on a molecular structure. Solubility parameters δ25 and molar volumes ν25 at 25°C are estimated by using Fedors' additive methods of atomic groups. Further, molar volumes at t [°C] are also estimated by a group contribution method previously proposed by the authors. The solubility parameter at t [°C] is given by δt= (ν25/νt) δ25. The reliability is examined by adopting the present method to heptane and toluene.

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