Inductive modeling of physico-chemical properties: Flash point of alkanes

Journal of Hazardous Materials

Volumn 179, Issue 1-3, 2010, Pages 1161-1164

  Mathieu, D ^a  

^a DIF   (France)

Author keywords

Flash points; Molecular modeling; Prediction; Quantitative structure property relationships

Indexed keywords

CARBON CHAINS; FLASH POINTS; INDUCTIVE MODELING; MOLECULAR FORMULA; N-ALKANES; NEW MODEL; PHYSICOCHEMICAL PROPERTY; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; REGRESSION TECHNIQUES;

CHEMICAL PROPERTIES; FORECASTING; MOLECULAR MODELING; SULFUR COMPOUNDS;

PARAFFINS;

ALKANE DERIVATIVE; HYDROCARBON;

ALKANE; NUMERICAL MODEL; PHYSICOCHEMICAL PROPERTY; PREDICTION; QUANTITATIVE ANALYSIS; REGRESSION ANALYSIS; TEMPERATURE EFFECT;

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; PHYSICAL CHEMISTRY; PREDICTION; SIMULATION; STRUCTURE ACTIVITY RELATION; VALIDITY;

ALGORITHMS; ALKANES; EXPLOSIONS; MODELS, CHEMICAL; MODELS, MOLECULAR; NONLINEAR DYNAMICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; SOFTWARE; TEMPERATURE; THERMODYNAMICS;

EID: 77952398751     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.03.081     Document Type: Article

References (28)

1. Kier L.B., Hall L.H. Molecular Structure Description: The Electrotopological State 1999, Academic Press, New York.
2. Wang K.Q. A new method for predicting the densities of alkanes from the information of molecular structure-group bond contribution method. Chin. J. Org. Chem. 1999, 19:304-308.
3. Karelson M. Molecular Descriptors in QSAR/QSPR 2000, Wiley-Interscience, Mannheim.
4. Todeschini R., Consonni V. Handbook of Molecular Descriptors 2002, Wiley-VCH, Weinheim.
5. Zupan J., Gasteiger J. Neural Networks for Chemists 1993, Wiley-VCH, Weinheim.
6. Buyukbingol E., Sisman A., Akyildiz M., Alparslan F.N., Adejare A. Adaptive Neuro-fuzzy inference system (ANFIS): a new approach to predictive modeling in QSAR applications: a study of neuro-fuzzy modeling of PCP-based NMDA receptor antagonists. Bioorg. Med. Chem. 2007, 15:4265-4289.
7. Pan Y., Jiang J., Wang R., Cao H. Advantages of support vector machine in QSPR studies for predicting auto-ignition temperatures of organic compounds. Chemomet. Intell. Lab. Syst. 2008, 92:169-178.
8. Liu P., Long W. Current mathematical methods used in QSAR/QSPR studies. Int. J. Mol. Sci. 2001, 10:1978-1998.
9. Mathieu D., Becker J.-P. Improved evaluation of liquid densities using van der Waals molecular models. J. Phys. Chem. B 2006, 110:17182-17187.
10. Mathieu D., Bougrat P. Model equations for estimating sublimation enthalpies of organic compounds. Chem. Phys. Lett. 1999, 303:369-375.
11. Politzer P., Murray J., Grice M., Desalvo M., Miller E. Calculation of heats of sublimation and solid phase heats of formation. Mol. Phys. 1997, 91:923-928.
12. Kim C., Lee K., Hyun K., Park H., Kwack I., Kim C., Lee H., Lee B. Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials. J. Comput. Chem. 2004, 25:2073-2079.
13. Rice B.M., Byrd E.F.C., Mattson W.D. Computational aspects of nitrogen-rich HEDM. High Energy Density Materials, vol. 125. Structure and Bonding 2007, Springer-Verlag, Berlin, pp. 153-194.
14. A. Osmont, personal communication.
15. Mathieu D., Simonetti P. Thermochim. Acta 2002, 384:369-375.
16. Lees F.P. Loss Prevention in the Process Industries 1996, vol. 1. Butterworth-Heinemann, Oxford. 2nd ed.
17. Kozak G.D., Vasin A.Y., D'yachkova A.V. Estimating the explosion hazard of aromatic azo compounds. Combust. Explos. Shock Waves 2008, 44:579-582.
18. Horvath A.L. Molecular Design 1992, Elsevier, Amsterdam.
19. Catoire L., Naudet V. A unique equation to estimate flash points of selected pure liquids. Application to the correction of probably erroneous flash point values. J. Phys. Chem. Ref. Data 2004, 33:1083-1111.
20. Vazhev V.V., Aldabergenov M.K., Vazheva N.V. Estimation of flash points and molecular masses of alkanes from their IR spectra. Petrol. Chem. 2006, 46:136-139.
21. Suzuki T., Ohtaguchi K., Koide K. A method for estimating flash points of organic compounds from molecular structures. J. Chem. Eng. Jpn. 1991, 24:258-261.
22. Katritzky A.R., Petrukhin R., Jain R., Karelson M. QSPR analysis of flash points. J. Chem. Inf. Comput. Sci. 2001, 41:1521-1530.
23. Albahri T. Flammability characteristics of pure hydrocarbons. Chem. Eng. Sci. 2003, 58:3629-3641.
24. Katritzky A.R., Stoyanova-Slavova I.B., Dobchev D.A., Karelson M. QSPR modeling of flash points: an update. J. Mol. Graph. Model. 2007, 26:529-536.
25. Pan Y., Jiang J., Wang Z. Quantitative structure-property relationship studies for predicting flash points of alkanes using group bond contribution method with back-propagation neural network. J. Hazard. Mater. 2007, 147:424-430.
26. Pan Y., Jiang J., Wang R., Cao H., Zhao J. Quantitative structure-property relationship studies for predicting flash points of organic compounds using support vector machines. QSAR Comb. Sci. 2008, 27:1013-1019.
27. Patel S.J., Ng D., Mannan M.S. QSPR flash point prediction of solvents using topological indices for application in computer aided molecular design. Ind. Eng. Chem. Res. 2009, 48:7378-7387.
28. Evaluated Standard Thermophysical Property Values DIPPR 801. URL http://dippr.byu.edu/.