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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 9
BKCSDE 28(9)
September 20, 2007 

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
Aziz Habibi-Yangjeh*, Mahdi Esmailian
Artificial neural networks, Partial molar heat capacity, Aqueous solutions, Polar aromatic compounds, Theoretical descriptors
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.
1477 - 1484
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