کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
217302 1426319 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Group additivity values for enthalpies of formation (298 K), entropies (298 K), and molar heat capacities (300 K < T < 1500 K) of gaseous fluorocarbons
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Group additivity values for enthalpies of formation (298 K), entropies (298 K), and molar heat capacities (300 K < T < 1500 K) of gaseous fluorocarbons
چکیده انگلیسی

A group additivity method was developed to estimate standard enthalpies of formation and standard entropies at 298 K of linear radical and closed-shell, gaseous fluorocarbon neutrals containing four or more carbon atoms. The method can also be used to estimate constant pressure molar heat capacities of the same compounds over the temperature range 300 K to 1500 K. Seventeen groups and seven fluorine–fluorine interaction terms were defined from 12 fluorocarbon molecules. Interaction term values from Yamada and Bozzelli [T. Yamada, J.W. Bozzelli, J. Phys. Chem. A 103 (1999) 7373–7379] were utilized. The enthalpy of formation group values were derived from G3MP2 calculations by Bauschlicher and Ricca [C.W. Bauschlicher, A. Ricca, J. Phys. Chem. A 104 (2000) 4581–4585]. Standard entropy and molar heat capacity group values were estimated from ab initio geometry optimization and frequency calculations at the Hartree–Fock level using the 6-31G(d) basis set. Enthalpies of formation for larger fluorocarbons estimated from the group additivity method compare well to enthalpies of formation found in the literature.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Chemical Thermodynamics - Volume 39, Issue 11, November 2007, Pages 1418–1422
نویسندگان
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