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Description
  • 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 %22SMILES format%224,5 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 five g
  • 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 %22SMILES format%224,5 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 five g (en)
  • K odhadu tepelných kapacit čistých organických kapalin při teplotě 298,15 K a při několika hodnotách redukované teploty v rozsahu 0,2 až 0,6 byla vyvinuta nová příspěvková metoda. Tento proces odhaduje tepelnou kapacitu ve třech úrovních. Pro výpočet parametrů byly vytvořeny velké databáze vstupních, kriticky zhodnocených experimentálních údajů. Průměrné relativní chyby odhadu byly následující: § tepelná kapacita při teplotě 298,15 K: 1,7 % (pro 678 látek) § tepelná kapacita při teplotách Tr = 0,4, 0,5, 0,6: 2 % (pro 320, 450, 300 látek, resp.). (cs)
Title
  • Odhad tepelných kapacit čistých organických látek v rozsahu redukovaných teplot (cs)
  • Prediction of Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures
  • Prediction of Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures (en)
skos:prefLabel
  • Odhad tepelných kapacit čistých organických látek v rozsahu redukovaných teplot (cs)
  • Prediction of Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures
  • Prediction of Heat Capacities of Pure Organic Compounds at Some Range of Reduced Temperatures (en)
skos:notation
  • RIV/44555601:13440/04:00004220!RIV09-MSM-13440___
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  • 581265
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  • RIV/44555601:13440/04:00004220
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  • heat kapacity; temperature dependence; group contribution methods (en)
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  • CZ - Česká republika
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  • [F8A0149372A9]
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http://linked.open...v/svazekPeriodika
  • 98
http://linked.open...iv/tvurceVysledku
  • Kolská, Zdeňka
  • Růžička, V.
  • Zábranský, M.
  • Gani, R.
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  • 0009-2770
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  • 13440
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