کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417644 | 1506928 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model](/preview/png/5417644.png)
چکیده انگلیسی
The applicability of the Conductor-like Screening Model for Real Solvents (COSMO-RS) for the prediction of the liquid phase vapour pressure of chlorobenzenes (CBzs) and polychlorinated biphenyls (PCBs) is presented. The liquid phase vapour pressures of 12 CBzs, biphenyl and 26 PCBs, and their enthalpies of vaporization derived from the temperature dependence of the predicted vapour pressure using the Clausius-Clapeyron equation. These predicted values using COSMO-RS method were compared not only with the literature data but also with the empirical vapour pressure data, obtained using the Knudsen effusion method in our previous papers. In general, COSMO-RS method successfully predicts the vapour pressures of CBzs and PCBs over a wide temperature range including room temperature. In particular, a good agreement was observed between the COSMO-RS predicted and experimental vapour pressures of low-chlorinated CBzs and non-ortho PCBs. For PCBs, the errors between the predicted and experimentally measured values were larger for the congeners that have more chlorine substitutions in the ortho-position. The Root Mean Square Errors (RMSEs) of the COSMO-RS predictions for CBzs, and the non-ortho, mono-ortho, di-ortho and tri-ortho congeners of PCBs were in the range of 0.035-0.539, 0.079-0.21, 0.28-0.58, 0.47-0.74 and 0.77-0.87, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 9-17
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 9-17
نویسندگان
Katsuhiko Nakajoh, Mariusz Grabda, Sylwia Oleszek-Kudlak, Etsuro Shibata, Frank Eckert, Takashi Nakamura,