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standard-enthalpy
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Prediction of standard enthalpy of combustion of pure compounds using a very accurate group-contribution-based method
, Article Energy and Fuels ; Volume 25, Issue 6 , April , 2011 , Pages 2651-2654 ; 08870624 (ISSN) ; Mirkhani, S. A ; Tofangchi Mahyari, A. R ; Sharif University of Technology
2011
Abstract
The artificial neural network-group contribution (ANN-GC) method is applied to estimate the standard enthalpy of combustion of pure chemical compounds. A total of 4590 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the squared correlation coefficient (R 2) of 0.999 99, root mean square error of 12.57 kJ/mol, and average absolute deviation lower than 0.16% for the estimated properties from existing experimental values
Charge-transfer complexes of 4-nitrocatechol with some amino alcohols
, Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Volume 75, Issue 3 , 2010 , Pages 970-977 ; 13861425 (ISSN) ; Najafpour, M. M ; Boghaei, D. M ; Sharif University of Technology
2010
Abstract
Charge-transfer (CT) complexes formed from the reactions of 4-nitropyrocatechol (4-nCat) as an electron acceptor with four amino alcohols: 2-aminoethanol, 1-amino-2-propanol, 4-aminobutanol and N-(2-hydroxyethyl)-1,3-diaminopropane (NHEDAP) as electron donors, have been studied spectrophotometrically in H2O and H2O/EtOH at 20, 25, 30, 35 and 40 °C. The calculated values of the oscillator strength and transition moment confirm the formation of CT-complexes. The thermodynamic and spectroscopic parameters were also evaluated for the formation of CT-complexes. The equilibrium constants ranged from 9.00 to 2.20 l mol-1 (M-1). These interactions are exothermic and have relatively large standard...