Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model

Katsuhiko Nakajoh, Mariusz Grzegorz Grabda, Sylwia Oleszek-Kudlak, Etsuro Shibata, Frank Eckert, Takashi Nakamura

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)9-17
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume895
Issue number1-3
DOIs
Publication statusPublished - 2009 Feb 15
Externally publishedYes

Fingerprint

Chlorobenzenes
Vapor Pressure
chlorobenzenes
polychlorinated biphenyls
Polychlorinated Biphenyls
Vapor pressure
vapor pressure
Screening
screening
conductors
predictions
congeners
Temperature
liquid phases
Volatilization
root-mean-square errors
Chlorine
Liquids
Vaporization
Mean square error

Keywords

  • Chlorobenzenes
  • Conductor-like Screening Model for Real Solvents
  • Polychlorinated biphenyls
  • Vapour pressure

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model. / Nakajoh, Katsuhiko; Grabda, Mariusz Grzegorz; Oleszek-Kudlak, Sylwia; Shibata, Etsuro; Eckert, Frank; Nakamura, Takashi.

In: Journal of Molecular Structure: THEOCHEM, Vol. 895, No. 1-3, 15.02.2009, p. 9-17.

Research output: Contribution to journalArticle

Nakajoh, Katsuhiko ; Grabda, Mariusz Grzegorz ; Oleszek-Kudlak, Sylwia ; Shibata, Etsuro ; Eckert, Frank ; Nakamura, Takashi. / Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model. In: Journal of Molecular Structure: THEOCHEM. 2009 ; Vol. 895, No. 1-3. pp. 9-17.
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AU - Nakamura, Takashi

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AB - 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.

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