CAS OpenIR
Estimating Hansen solubility parameters of organic pigments by group contribution methods
Enekvist, Markus1,2,3; Liang, Xiaodong1; Zhang, Xiangping4; Dam-Johansen, Kim2; Kontogeorgis, Georgios M.1,2
2021-03-01
Source PublicationCHINESE JOURNAL OF CHEMICAL ENGINEERING
ISSN1004-9541
Volume31Pages:186-197
AbstractThe 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 (delta(D)), polar (delta(P)) and hydrogen-bonding (delta(H)) 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 delta(D) and lower average errors for delta(P) and delta(H). (C) 2020 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.
KeywordHansen solubility parameters Group contribution method Organic pigments Computer-aided product design Parameter estimation Uncertainty analysis
DOI10.1016/j.cjche.2020.12.013
Language英语
WOS KeywordDESIGN ; MODELS
Funding ProjectSino-Danish Center for Education and Research (SDC) ; Hempel Foundation ; Hempel A/S
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationSino-Danish Center for Education and Research (SDC) ; Hempel Foundation ; Hempel A/S
WOS IDWOS:000651052400021
PublisherCHEMICAL INDUSTRY PRESS CO LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/48896
Collection中国科学院过程工程研究所
Corresponding AuthorKontogeorgis, Georgios M.
Affiliation1.Tech Univ Denmark, Ctr Energy Resources Engn CERE, Dept Chem & Biochem Engn, Bldg 229,Soltofts Pl 229, DK-2800 Lyngby, Denmark
2.Tech Univ Denmark, Hempel Fdn Coatings Sci & Technol Ctr CoaST, Dept Chem & Biochem Engn, Bldg 229,Soltofts Pl 229, DK-2800 Lyngby, Denmark
3.Univ Chinese Acad Sci, Sino Danish Ctr Educ & Res SDC, IPE, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Enekvist, Markus,Liang, Xiaodong,Zhang, Xiangping,et al. Estimating Hansen solubility parameters of organic pigments by group contribution methods[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING,2021,31:186-197.
APA Enekvist, Markus,Liang, Xiaodong,Zhang, Xiangping,Dam-Johansen, Kim,&Kontogeorgis, Georgios M..(2021).Estimating Hansen solubility parameters of organic pigments by group contribution methods.CHINESE JOURNAL OF CHEMICAL ENGINEERING,31,186-197.
MLA Enekvist, Markus,et al."Estimating Hansen solubility parameters of organic pigments by group contribution methods".CHINESE JOURNAL OF CHEMICAL ENGINEERING 31(2021):186-197.
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