کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6307517 1618833 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of enthalpy and standard Gibbs energy of vaporization of haloaromatics from atomic properties
ترجمه فارسی عنوان
پیش بینی انرژی اندپالی و انرژی گابز در تبخیر هالوآاروماتیک از خواص اتمی
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
چکیده انگلیسی
Halogenated benzenes form a class of pollutants with a huge number of members - 1504 distinct benzene compounds, where one or more hydrogen atoms are replaced by halogens, may exist theoretically. This study presents a user friendly method for accurate prediction of vapor pressures and enthalpies of vaporization, at 298.15 K, of any mono or poly halobenzene compound. The derived equations for the prediction of those vaporization properties depend just on the number of each constituent halogen atom. This is a consequence of the absence of intramolecular interactions between the halogen atoms, revealed after examining vaporization results of ca. 40 halogenated benzenes. In order to rationalize the estimation equations, the contribution of the halogen atoms for the referred to above properties of vaporization was decomposed into two atomic properties - the volume and electron affinity. Extension of the applicability of the estimation method to substituted benzenes containing other substituent groups beyond halogen atoms as well as to some polycyclic aromatic species was tested with success.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 138, November 2015, Pages 478-485
نویسندگان
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