SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 186-197.doi: 10.1016/j.cjche.2020.12.013

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Estimating Hansen solubility parameters of organic pigments by group contribution methods

Markus Enekvist1,2,3, Xiaodong Liang1, Xiangping Zhang4, Kim Dam-Johansen2, Georgios M. Kontogeorgis1,2   

  1. 1 Center for Energy Resources Engineering(CERE), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
    2 Hempel Foundation Coatings Science and Technology Centre(CoaST), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
    3 Sino-Danish Center for Education and Research(SDC), IPE, University of Chinese Academy of Sciences, Beijing 100049, China;
    4 Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2020-05-15 Revised:2020-12-03 Online:2021-03-28 Published:2021-05-13
  • Contact: Georgios M. Kontogeorgis E-mail:gk@kt.dtu.dk

Abstract: The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa1/2, 1.35 MPa1/2, and 1.09 MPa1/2 for the partial dispersion (δD), polar (δP) and hydrogen-bonding (δH) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δD and lower average errors for δP and δH.

Key words: Hansen solubility parameters, Group contribution method, Organic pigments, Computer-aided product design, Parameter estimation, Uncertainty analysis