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  • Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou (cs)
  • Enthalpy of vaporization have been estimated by a new group contribution methods. In this presentation the new group contribution method is presented. Estimation is performed at three levels. As a result this method is able to distinguish between some isomers, which is its unique feature in comparison with other common group contribution methods. Vaporization enthalpy prediction at 250C was performed by this approach with an absolute and a relative average errors of 1.01 kJ/mol and 2.3 %, resp. (for 792 compounds) whereas the errors for estimation at the normal boiling temperature were as follows: 0.96 kJ/mol and 2.6 % (for 601 compounds). Vaporization entropy estimation with following results: 3,32 J.mol-1.K-1 and 2,2% (at 250C) and 1,82 J.mol-1.K-1 and 1,9% (at normal boiling temperature).
  • Enthalpy of vaporization have been estimated by a new group contribution methods. In this presentation the new group contribution method is presented. Estimation is performed at three levels. As a result this method is able to distinguish between some isomers, which is its unique feature in comparison with other common group contribution methods. Vaporization enthalpy prediction at 250C was performed by this approach with an absolute and a relative average errors of 1.01 kJ/mol and 2.3 %, resp. (for 792 compounds) whereas the errors for estimation at the normal boiling temperature were as follows: 0.96 kJ/mol and 2.6 % (for 601 compounds). Vaporization entropy estimation with following results: 3,32 J.mol-1.K-1 and 2,2% (at 250C) and 1,82 J.mol-1.K-1 and 1,9% (at normal boiling temperature). (en)
Title
  • Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method
  • Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method (en)
  • Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou (cs)
skos:prefLabel
  • Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method
  • Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method (en)
  • Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou (cs)
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  • RIV/44555601:13440/03:00003033!RIV07-MSM-13440___
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  • enthalpy of vaporization; vaporization entropy; structural contribution methods (en)
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