Title :
Estimation of Evaporation Enthalpy of Pure Compounds at 298.15K by a New Molecular Connectivity Index Method
Author :
Yi Shouzhi ; Xu Yu ; Wu Jiaquan
Author_Institution :
Sch. of Mater. Sci. & Chem. Eng., Tianjin Univ. of Sci. & Technol., Tianjin, China
Abstract :
A New Molecular Connectivity Index method used to calculate the vaporization enthalpy value at 298.15K is proposed. The valance values of the one hundred and seventy compounds include alkanes, alkenes, chloro or bromoalkanes, cycloalkanes and aromatic hydrocarbons were calculated. The result showed five closed correlations of their vaporization enthalpy value with their new molecular connectivity index, the correlation coefficients are 0.992, 0.994, 0.893, 0.996 and 0.981, the relative errors are 3.4%, 2.1%, 4.8%, 1.4% and 1.8%.
Keywords :
enthalpy; evaporation; heat of vaporisation; organic compounds; alkanes; alkenes; aromatic hydrocarbons; bromoalkanes; chloroalkanes; correlation coefficients; cycloalkanes; molecular connectivity index; pure compounds; vaporization enthalpy; Calorimetry; Chemical analysis; Chemical engineering; Chemical technology; Equations; Hydrocarbons; Materials science and technology; State estimation; Temperature; Thermodynamics;
Conference_Titel :
Bioinformatics and Biomedical Engineering (iCBBE), 2010 4th International Conference on
Conference_Location :
Chengdu
Print_ISBN :
978-1-4244-4712-1
Electronic_ISBN :
2151-7614
DOI :
10.1109/ICBBE.2010.5514766
