Modeling of the critical micelle concentration (CMC) of nonionic surfactants with an extended group-contribution method

Industrial and Engineering Chemistry Research

Volumn 52, Issue 34, 2013, Pages 12236-12246

  Mattei, Michele ^a   Kontogeorgis, Georgios M ^a   Gani, Rafiqul ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER AIDED MOLECULAR DESIGN; CRITICAL MICELLE CONCENTRATION (CMC); GROUP CONTRIBUTION METHOD; MOLECULAR DESCRIPTIONS; POLYGLYCEROL ESTERS; PROPERTY PREDICTIONS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; SYSTEMATIC ANALYSIS;

AMIDES; CRITICAL MICELLE CONCENTRATION; ESTERIFICATION; ESTERS; ETHERS; MOLECULAR STRUCTURE; PRODUCT DESIGN;

NONIONIC SURFACTANTS;

EID: 84883402662     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie4016232     Document Type: Article

References (24)

1. IUPAC. Compendium of Chemical Terminology, 2 nd ed.; McNaught, A. D., Wilkinson, A., Eds.; Blackwell Scientific Publications: Oxford, U.K., 1997. XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi: 10.1351/goldbook
2. Rosen, M. J. Surfactants and Interfacial Phenomena, 3 rd ed.; John Wiley & Sons, Inc.: New York, 2004. ISBN 0-471-47818-0
3. Ray, A. Solvophobic Interactions and Micelle Formation in Structure Forming Nonaqueous Solvents Nature (London, U. K.) 1971, 231, 313
4. Mukerjee, P.; Mysels, K. J. Critical Micelle Concentration of Aqueous Surfactant Systems; NSRDS-NBS 36; U.S. Dept. of Commerce: Washington, DC, 1971.
5. Greiss, W. Über die Beziehungen zwischen der Konstitution und den Eigenschaffen von Alkylbenzolsulfonaten mit jeweils einer geraden oder verzweigten Alkylkette bis zu 18 Kohlenstoff-Atomen II Fette, Seifen, Anstrichm. 1955, 57, 168-172
6. Shinoda, K.; hirai, T. Ionic Surfactants Applicable in the Presence of Multivalent Cations. Physicochemical Properties J. Phys. Chem. 1977, 81, 1842
7. Klevens, H. B. Structure and Aggregation in Dilute Solutions of Surface Active Agents J. Am. Oil Chem. Soc. 1953, 30, 74
8. Sanders, S. A.; Sammalkorpi, M.; Panagiotopoulos, A. Z. Atomistic Simulations of Micellization of Sodium Hexyl, Heptyl, Octyl, and Nonyl Sulfates J. Phys. Chem. B 2012, 116, 2430-2437
9. LeBard, D. N.; Levine, B. G.; Mertemann, P.; Barr, S. A.; Jusufi, A.; Sanders, S.; Klein, M. L.; Panagiotopoulos, A. Z. Self-assembly of Coarse-grained Ionic Surfactants Accelerated by Graphics Processing Units Soft Matter 2012, 8, 2385-2397
10. Chen, C. C. Molecular Thermodynamic Model for Gibbs Energy of Mixing of Nonionic Surfactant Solutions AIChE J. 1996, 42, 3231
11. Voutsas, E. C.; Flores, M. V.; Spiliotis, N.; Bell, G.; Halling, P. J.; Tassios, D. P. Prediction of Critical Micelle Concentration of Nonionic Surfactants in Aqueous and Nonaqueous Solvents with UNIFAC Ind. Eng. Chem. Res. 2001, 40, 2362-2366
12. Viades-Trejo, J.; Abascal-Gonzalez, D. M.; Gracia-Fadrique, J. Critical Micelle Concentration of Poly(Oxy-1,2-Ethanediyl), alpha-Nonyl Phenol-omega-Hydroxy Ethers (C9H19C6H4Ei=6,10.5,12,17.5) by Surface Equations of State J. Surfactant Deterg. 2012, 15, 637-645
13. Li, X. S.; Lu, J. F.; Li, Y. G. Study on Ionic Surfactant Solutions by SAFT Equation incorporated with MSA Fluid Phase Equilib. 2000, 168, 107-123
14. Molyneux, P.; Rhodes, C. T.; Swarbrick, J. Thermodynamics of Micellization of N-Alkyl Betaines Trans. Faraday Soc. 1965, 61, 1043
15. Zdziennicka, A.; Szymczyk, K.; Krawczyk, J.; Janvzuk, B. Critical Micelle Concentration of Some Surfactants and Thermodynamic Parameters of their Micellization Fluid Phase Equilib. 2012, 322, 126-134
16. Hu, J.; Zhang, X.; Wang, Z. A Review on Progress in QSPR Studies for Surfactants Int. J. Mol. Sci. 2010, 11, 1020-1047
17. Zhu, Z. C.; Wang, Q.; Jia, Q. Z.; Tang, H. M.; Ma, P. S. Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants Acta Physico-Chimica Sinica 2013, 29, 30-34
18. Marrero, J.; Gani, R. Group-contribution-based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility Ind. Eng. Chem. Res. 2002, 41, 6623-6633
19. Katritzky, A. R.; Pacureanu, L. M.; Slavov, S. H.; Dobchev, D. A.; Karelson, M. QSPR Study of Critical Micelle Concentration of Nonionic Surfactants Ind. Eng. Chem. Res. 2008, 47, 9687-9695
20. +) Based Estimation of Properties of Pure Components: Improved Property Estimation and Uncertainty Analysis Fluid Phase Equilib. 2012, 321, 25-43
21. Marrero, J.; Gani, R. Group-contribution Based Estimation of Pure Component Properties Fluid Phase Equilib. 2001, 183-184, 183-208
22. Constantinou, L.; Gani, R. New Group-contribution Method for Estimation Properties of Pure Components AIChE J. 1994, 40, 1697-1710
23. Gani, R.; Harper, P. M.; Hostrup, M. Automatic Creation of Missing Groups Through Connectivity Index for Pure-component Property Prediction Ind. Eng. Chem. Res. 2005, 44, 7262-7269
24. Hukkerikar, A. S.; Meier, R. J.; Sin, G.; Gani, R. A Method to Estimate the Enthalpy of Formation of Organic Compounds with Chemical Accuracy Fluid Phase Equilib. 2013, 348, 23-32