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Thermochemistry of Heteroatomic Compounds:Calculation of the heat of Combustion and the heat ofFormation of some Bioorganic Molecules with DifferentHydrophenanthrene Rows

DOI: 10.4236/ojpc.2011.11001    4,485 Downloads   11,149 Views   Citations

ABSTRACT

On the basis of the known experimental heats of combustions of the seventeen alkanes in condensed state, the general equation has been deduced, in which i and f are correlation coefficients, N and g are a numbers of valence electrons and lone electron pairs of heteroatoms in molecule. The presented dependence has been used for the calculation of the heats of combustion of thirteen organic molecules with biochemical properties: holestan, cholesterol, methyl-cholesterol, ergosterol, vitamin-D2, estradiol, androstenone, testosterone, androstanedione, morphine, morphinanone, codeine and pentasozine. It is noted that good convergence was obtained within the limits of errors of thermochemical experiments known in the literature and calculations of the heats of combustion for some of them were conducted. With the application of Hess law and the heats of vaporization , which has been calculated with the use of a topological solvation index of the first order , the heats of formation for condensed and gaseous phases were calculated for the listed bioorganic molecules.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

V. Ovchinnikov, "Thermochemistry of Heteroatomic Compounds:Calculation of the heat of Combustion and the heat ofFormation of some Bioorganic Molecules with DifferentHydrophenanthrene Rows," Open Journal of Physical Chemistry, Vol. 1 No. 1, 2011, pp. 1-5. doi: 10.4236/ojpc.2011.11001.

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