Odhad výparných enthalpií čistých organických strukturně příspěvkovou metodou

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

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

Popis výsledku anglicky

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).

Druh

A - Audiovizuální tvorba

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2003

Kód důvěrnosti údajů

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

ISBN

80-86238-37-7

Místo vydání

Praha

Název nakladatele resp. objednatele

Ústav fyzikální chemie VŠCHT v Praze

Verze

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Identifikační číslo nosiče

CD ROM