Quantitative structure-property relationships for prediction of phase equilibrium related properties

Industrial and Engineering Chemistry Research

Volumn 49, Issue 2, 2010, Pages 900-912

  Shacham, Mordechai ^a   Cholakov, Georgi St ^b   Stateva, Roumiana P ^c   Brauner, Neima ^d  

^a BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

^b UNIVERSITY OF CHEMICAL TECHNOLOGY AND METALLURGY   (Bulgaria)

^c INSTITUTE OF CHEMICAL ENGINEERING   (Bulgaria)

^d TEL AVIV UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY INTERACTIONS; CUBIC EQUATIONS OF STATE; EXPERIMENTAL DATA; EXPERIMENTAL UNCERTAINTY; HOMOLOGOUS SERIES; NOVEL TECHNIQUES; PENG-ROBINSON EQUATIONS; PREDICTIVE COMPOUNDS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; REFERENCE COMPOUNDS; SATURATION TEMPERATURE; SOAVE-REDLICH-KWONG; STRUCTURAL INFORMATION; TARGET COMPOUND; VAPOR PRESSURE DATA;

BINARY MIXTURES; EQUATIONS OF STATE; PHASE EQUILIBRIA; SULFUR COMPOUNDS; TARGETS; VAPOR PRESSURE; VAPORS;

HYDROSTATIC PRESSURE;

EID: 75249099688     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie900807j     Document Type: Article

References (57)

1. Brüggemann, S.; Marquardt, W. Rapid Screening of Design Alternatives for Nonideal Multiproduct Distillation Processes. Comput.Chem.Eng. 2005, 29, 165-179.
2. Briiggemann, S.; Marquardt, W. Shortcut Methods for Non-ideal Multi-component Distillation: 3. Extractive Distillation Columns. AIChE J. 2004, 50, 1129-1149.
3. Lee, J. W.; Brüggemann, S.; Marquardt, W. : Shortcut Method for Kinetically Controlled Reactive Distillation Systems. AIChE J. 2003, 49, 1471-1487.
4. Horwath, A. L. Molecular Design; Elsevier: Amsterdam, 1992.
5. Cholakov, G. Some Approaches to Computer Aided Design of Lubricants. Oxid. Commun. 1994, 4, 303.
6. Stanulov, K.; Harhara, N.; Cholakov, G. An Opportunity for Partial Replacement of Phosphates and Dithiophosphates in EP Packages with Boron Containing Additives. Trib. Int. 1998, 31, 257-263.
7. Cholakov, G.; Stanulov, K.; Devenski, P.; Iontchev, H. Quantitative Estimation and Prediction of Tribological Performance of Pure Additive Compounds through Computer Modeling. Wear 1998, 216, 194-201.
8. Cholakov, G.; Rowe, J. Lubricating Properties of Grinding Fluids: II. Comparison of Fluids in Four Ball Tribometer Tests. Wear 1992, 155, 331.
9. Wakeham, W. A.; Cholakov, G., St.; Stateva, R. P. Consequences of Property Errors on the Design of Distillation Columns. Fluid Phase Equilib. 2001, 185, 1-12.
10. Brauner, N.; Shacham, M.; Cholakov, G., St.; Stateva, R. P. Property Prediction by Similarity of Molecular Structures - Practical Application and Consistency Analysis. Chem. Ens. Sci. 2005, 60, 5458-5471.
11. Cholakov, G., St.; Stateva, R. P.; Shacham, M.; Brauner, N. Consistency Analysis of Pure Component Property Data Based on Structure-Structure Correlations. 7th World Congress of Chemical Engineering, Glasgow, Scotland, July 10-14, 2005.
12. Cholakov, G., St.; Stateva, R. P.; Shacham, M.; Brauner, N. Prediction of Properties in Homologous Series with a Short-Cut QS2PR Method. AIChE J. 2007, 53, 150-159.
13. Shacham, M.; Brauner, N.; Cholakov, G., St.; Stateva R. P. Combining Stepwise Regression with Outlier Detection for Identification of Collinear Groups. 7th World Congress of Chemical Engineering, Glasgow, Scotland, July 10-14, 2005.
14. Shacham, M.; Brauner, N.; Cholakov, G., St.; Stateva, R. P. Property Prediction by Correlations Based on Similarity of Molecular Structures. AIChE J. 2004, 50, 2481-2492.
15. Shacham, M.; Brauner, N.; Cholakov, G., St.; Stateva, R. P. A Unified Correlation For Prediction of Pure Component Properties Based on Similarity of Molecular Descriptors of Various Compounds. Proceedings of the 6th International Conference on Foundations of Computer Aided Process Design, Princeton, NJ, July 11- 16, 2004;
16. Floudas, C. A., Agrawal, R., Eds.; p 391-394.
17. Brauner, N.; Stateva, R. P.; Cholakov, G., St.; Shacham, M. A. Structurally " Targeted" QSPR Method for Property Prediction. Ind. Eng. Chem. Res. 2006, 45, 8430-8437.
18. Brauner, N.; Cholakov, G., St.; Kahrs, O.; Stateva, R. P.; Shacham, M. Linear QSPRs for Predicting Pure Compound Properties in Homologous Series. AIChE J. 2008, 54, 978-990.
19. Cholakov, G., St.; Stateva, R. P.; Brauner, N.; Shacham, M. Estimation of Properties of Homologous Series with Targeted Quantitative Structure-Property Relationships. J. Chem. Eng. Data 2008, 53, 2510-2520.
20. Poling, B. E.; Prausnitz, J. M.; O'Connel, J. P. Properties of Gases and Liquids, 5th ed.; McGraw-Hill: New York, 2001.
21. Prausnitz, J. M.; Tavares, F. W. Thermodynamics of Fluid-Phase Equilibria for Standard Chemical Engineering Operations. AIChE J. 2004, 50, 739-761.
22. Seader, J. D.; Henley, E. J. Separation Process Principles; John Wiley & Sons: New York, 1998.
23. Dearden, J. C. Quantitative Structure-Property Relationships for Prediction of Boiling Point, Vapor Pressure, and Melting Point. Environ. Toxicol. Chem. 2003, 22, 1696-1709.
24. Goll, E. S.; Jurs, P. C. Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model. J. Chem. Inf. Comput. Sci. 1999, 39, 1081-1089.
25. Rajer-Kanduc, K.; Zupan, J.; Majcen, N. Separation of Data on the Training and Test Set for Modelling: a Case Study for Modelling of Five Colour Properties of a White Pigment. Chemom. Intell. Lab. Syst. 2003, 65, 221-229.
26. Li, Q.; Chen, X.; Zhide Hu, Z. Quantitative Structure-Property Relationship Studies for Estimating Boiling Points of Alcohols Using Calculated Molecular Descriptors with Radial Basis Function Neural Networks. Chemom. Intell. Lab. Syst. 2004, 72, 93-100.
27. Chen, C. C.; Mathias, P. M. Applied Thermodynamics for Process Modeling. AIChE J. 2002, 48, 194-200.
28. Orbey, H.; Sandler, S. I. Modeling Vapor-Liquid Equilibria. Cubic Equation ofState and Their Mixing Rules; Cambridge University Press: New York, 1998.
29. Wong, D. S. H.; Sandler, S. I. A Theoretically Correct Mixing Rule for Cubic Equations of State. AIChE J. 1992, 38, 671.
30. Cholakov, G., St; Wakeham, W. A.; Stateva, R. P. Estimation of Normal Boiling Temperature of Industrially Important Hydrocarbons from Descriptors of Molecular Structure. Fluid. Phase Equil. 1999, 163, 21-42.
31. Wakeham, W. A.; Cholakov, G., St.; Stateva, R. P. Liquid Density and Critical Properties of Hydrocarbons Estimated from Molecular Structure. J. Chem. Eng. Data 2002, 47, 559-570.
32. Jaubert, J.-N.; Mutelet, F. VLE Predictions with the Peng-Robinson Equation of State and Temperature Dependent ki Calculated Through a Group Contribution Method. Fluid Phase Equilib. 2004, 224, 285-304.
33. Jaubert, J.-N.; Vitu, St.; Mutelet, F.; Corriou, J.-P. Extension of the PPR78 model (predictive 1978, Peng-Robinson EOS with temperature dependent ki calculated through a group contribution method) to systems containing aromatic compounds. Fluid Phase Equilib. 2005, 237, 193-211.
34. ij calculated through a group contribution method) to such systems. Fluid Phase Equilib. 2005, 238, 157-168.
35. ij calculated through a group contribution method) to systems containing naphthenic compounds. Fhuud Phase Eqquuilib. 2006, 243, 9-28.
36. ij calculated through a group contribution method). J. Supercrit. Fluids 2008, 45, 1-26.
37. ij Calculated through a Group Contribution Method). Ind. Eng. Chem. Res. 2008, 47, 2033-2048.
38. ij calculated through a group contribution method). J. Chem. Thermodyn. 2008, 40, 1331-1341.
39. Privat, R.; Jaubert, J.-N.; Mutelet, F. Use of the PPR78 Model To Predict New Equilibrium Data of Binary Systems Involving Hydrocarbons and Nitrogen. Comparison with Other GCEOS. Ind. Eng. Chem. Res. 2008, 47, 7483-7489.
40. ij Calculated through a Group Contribution Method). Ind. Eng. Chem. Res. 2008, 47, 10041-10052.
41. Shacham, M.; Kahrs, O.; Cholakov, G., St.; Stateva, R. P.; Marquardt, W.; Brauner, N. The Role of the Dominant Descriptor in Targeted Quantitative Structure Property Relationships. Chem. Eng. Sci. 2007, 62, 6222-6233.
42. Kahrs, O.; Brauner, N.; Cholakov, G., St.; Stateva, R. P.; Marquardt, W.; Shacham, M. Analysis and Refinement of the Targeted QSPR Method. Comp. Chem. Eng. 2008, 32, 1397-1410.
43. Paster, I.; Shacham, M.; Brauner, N. Investigation of the Relationships between Molecular Structure, Molecular Descriptors, and Physical Properties. Ind. Eng. Chem. Res. 2009, 48, 9723-9734.
44. Rowley, R. L.; Wilding, W. V.; Oscarson, J. L.; Yang, Y.; Zundel, N. A. DIPPR Data Compilation of Pure Chemical Properties Design Institute for Physical Properties; Brigham Young University: Provo, Utah, 2006; http://dippr.byu.edu (accessed Jan 2009).
45. ChemistryWebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology (NIST): Gaithersburg, MD, June 2005; http://webbook.nist. gov (accessed Jan 2009).
46. Dragon, version 5.4; http://www.talete.mi.it (accessed Jan 2009).
47. Todeschini, R.; Consonni, V.; Mauri, A.; Pavan, M. DRAGON user manual; Talete SRL: Milano, Italy, 2006.
48. HyperChemprogram, version 7.01; http://www.hyper.com/ (accessed Jan 2009).
49. Honeywell UniSim. http://hpsweb.honeywell.com/Cultures/en-US/default.htm (accessed Jan 2009).
50. MATLAB, version 7.04. (R14); The MathWorks Inc.: Natick, MA, 2005.
51. Shacham, M.; Brauner, N. The SROV Program for Data Analysis and Regression Model Identification. Comp. Chem. Eng. 2003, 27, 701-714.
52. Shacham, M.; Brauner, N.; Shore, H.; Benson-Karhi, D. Predicting Temperature-Dependent Properties by Correlations Based on Similarity of Molecular Structures - Application to Liquid Density. Ind. Eng. Chem. Res. 2008, 47, 4496-4504.
53. Ghiassee, N. B.; Ambrose, D. Vapor Pressures and Critical Temperatures and Critical Pressures of Some Alkanoic Acids: C1 to C10. J. Chem. Thermodyn. 1987, 19, 505.
54. Ralston, A. W.; Pool, W. O. Boiling Points of n-Alkyl Acids. Ind. Eng. Chem. 1942, 34, 1104.
55. Brauner, N.; Shacham, M. Prediction of Saturated Vapor Pressure with Simple Structure Property- Property Relationships, AIChE's 2009 National Annual Meeting, Nashville, TN, Nov 8-13, 2009; paper 180ab.
56. Ambrose, D.; Patel, N. C. The Correlation and Estimation of Vapor-Pressures 4. Extrapolation of Vapor-Pressures and Estimation of Critical Pressures by the Principle of Corresponding States Using 2 Reference Fluids with Non-Spherical Molecules. J. Chem. Thermodyn. 1984, 16, 459-468.
57. Rodrigues, W. L.; Mattedi, S.; Abreu, J. C. N. Experimental Vapor-Liquid Equilibria Data for Binary Mixtures of Xylene Isomers. Braz. J. Chem. Eng. 2005, 22, 453-462.