Odhad tepelných kapacit čistých organických látek v rozsahu redukovaných teplot

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00004220" target="_blank" >RIV/44555601:13440/04:00004220 - 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 Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures

Popis výsledku v původním jazyce

Group contribution method1 was developed for estimation of heat capacity of pure organic liquids at 298.15 K and at several reduced temperatures from 0.2 to 0.6. This approach performing the estimation at three levels. The first level uses simple group contributions that enable a description of a wide variety of organic compounds. The second and third levels involve the bigger and more complex groups that permit a better description of polyfunctional compounds, differentiation between isomers and also the capturing of the proximity effect. Large databases of critically evaluated data2,3 were used to develop group contributions at temperatures mentioned above. All compounds had to be described by so called "SMILES format"4,5 before application of the method. SMILES - Simplified Molecular Input Line Entry System is widely used throughout the Daylight Toolkit. SMILES is a line notation (a typographical method using printable characters) for entering and representing molecules. There are f

Název v anglickém jazyce

Prediction of Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures

Popis výsledku anglicky

Group contribution method1 was developed for estimation of heat capacity of pure organic liquids at 298.15 K and at several reduced temperatures from 0.2 to 0.6. This approach performing the estimation at three levels. The first level uses simple group contributions that enable a description of a wide variety of organic compounds. The second and third levels involve the bigger and more complex groups that permit a better description of polyfunctional compounds, differentiation between isomers and also the capturing of the proximity effect. Large databases of critically evaluated data2,3 were used to develop group contributions at temperatures mentioned above. All compounds had to be described by so called "SMILES format"4,5 before application of the method. SMILES - Simplified Molecular Input Line Entry System is widely used throughout the Daylight Toolkit. SMILES is a line notation (a typographical method using printable characters) for entering and representing molecules. There are f

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

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

2004

Kód důvěrnosti údajů

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

Název periodika

Chemické listy

ISSN

0009-2770

e-ISSN

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Svazek periodika

98

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

1

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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