Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F03%3A00003033" target="_blank" >RIV/44555601:13440/03:00003033 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Prediction of Vaporization Enthalpies for Pure Organic Compounds by a Group Contribution Method

Original language description

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 792compounds) 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).

Czech name

Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou

Czech description

Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou

Type

A - Audiovisual production

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2003

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

ISBN

80-86238-37-7

Place of publication

Praha

Publisher/client name

Ústav fyzikální chemie VŠCHT v Praze

Version

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Carrier ID

CD ROM