Tool for group contribution methods - computational fragmentation.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F10%3A00005516" target="_blank" >RIV/44555601:13440/10:00005516 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/10:00485716
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Tool for group contribution methods - computational fragmentation.
Original language description
Group contribution methods are presently one of the universal and the most frequently used approach to estimate many physico-chemical properties of compounds. One of the important steps in development of group contribution method is a correct division ofchemical structures of compounds into defined structural fragments. Computational program dividing automatically chemical structures of compounds (hydrocarbons and halogenated hydrocarbons) into structural fragments are now presented. For description ofchemical structures of compounds and structural fragments we used SMILES format. New database of fragments and new record of fragments were created. DOI: 10.1135/cccc2009533
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/IAA400720710" target="_blank" >IAA400720710: Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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