کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
216959 1426288 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole
چکیده انگلیسی

The standard (p° = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole, at T = 298.15 K, were derived from the standard molar energies of combustion in oxygen, measured by static-bomb combustion calorimetry. For these compounds, the standard molar enthalpies of sublimation, at T = 298.15 K, were determined from the temperature–vapour pressure dependence, obtained by the Knudsen mass-loss effusion method. Using estimated values for the heat capacity differences between the gas and the crystal phases of the studied compounds, the standard (p° = 0.1 MPa) molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived. From the experimental values, the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, were calculated.Additionally, the enthalpies of formation of both compounds were estimated using the composite G3(MP2)//B3LYP approach together with adequate gas-phase working reactions. There is a very good agreement between computational and experimental results.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Chemical Thermodynamics - Volume 42, Issue 6, June 2010, Pages 734–741
نویسندگان
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