Bulletin of the Korean Chemical Society

  • 제28권9호
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  • Pages.1477-1484
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  • 2007
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Prediction Partial Molar Heat Capacity at Infinite Dilution for Aqueous Solutions of Various Polar Aromatic Compounds over a Wide Range of Conditions Using Artificial Neural Networks

  • Habibi-Yangjeh, Aziz (Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili) ;
  • Esmailian, Mahdi (Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili)
  • 발행 : 2007.09.20
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초록

Artificial neural networks (ANNs), for a first time, were successfully developed for the prediction partial molar heat capacity of aqueous solutions at infinite dilution for various polar aromatic compounds over wide range of temperatures (303.55-623.20 K) and pressures (0.1-30.2 MPa). Two three-layered feed forward ANNs with back-propagation of error were generated using three (the heat capacity in T = 303.55 K and P = 0.1 MPa, temperature and pressure) and six parameters (four theoretical descriptors, temperature and pressure) as inputs and its output is partial molar heat capacity at infinite dilution. It was found that properly selected and trained neural networks could fairly represent dependence of the heat capacity on the molecular descriptors, temperature and pressure. Mean percentage deviations (MPD) for prediction set by the models are 4.755 and 4.642, respectively.

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