SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds
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چکیده
منابع مشابه
SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds
The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure po L (atm) and enthalpy of vaporization 1Hvap (kJ mol−1) of organic compounds as functions of temperature (T ). For each compound i, the method assumes log10 p o L,i(T )= ∑ k νk,i bk(T ) where νk,i is the number of groups of type k, and bk(T ) is the contribution to log10 p o L,i(T ) by each group of ty...
متن کاملComment on “prediction of vapor pressures of solid organic compounds with a group contribution method”
In a recent paper appearing in this journal, Coutsikos et al. [1] presented a group contribution method for estimating vapor pressures of organic solids. The estimation required the compound’s molar entropy of fusion, fusSm, which was also calculated by a group contribution method developed by the authors. The proposed method gave satisfactory vapor pressure predictions for many organic compoun...
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Experimental vapor pressures, vaporization, fusion and sublimation enthalpies of a number of dialkyl benzenedicarboxylates have been examined by correlation gas chromatography (CGC) experiments in order to identify a series of experimental measurements that appear to be internally self-consistent. The compounds studied in this regard include dimethyl phthalate dimethyl terephthalate, dimethyl i...
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We have developed a general predictive method for vapor pressures and enthalpies of vaporization based on the calculation of the solvation free energy that consists of three components; the electrostatic, dispersion, and cavity formation contributions. The electrostatic contribution is determined using the quantum mechanical COSMO solvation model. Thermodynamic perturbation theory for hard-core...
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ژورنال
عنوان ژورنال: Atmospheric Chemistry and Physics
سال: 2008
ISSN: 1680-7324
DOI: 10.5194/acp-8-2773-2008