Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F04%3A00001958" target="_blank" >RIV/00216275:25310/04:00001958 - 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
Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.
Original language description
Ten meta and para substituted benzoic acid with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethylsulfoxide). Dissociation constants of benzoic acid derivatives with other substituents H, CH3, NHCOCH3, OCH3, F, Cl, Br, I, COCH3, CN, NO2, SO2CH3 were taken from the literature (calibration set). Substituent constants sigma_m, sigma_p, sigma_I, sigma_R a sigma_i for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were calculated by nonlinear and PLS (partial least square, method with latent variables) calibration in three correlation models using calibration set. Nonlinear regression appears more suitable and more universal in comparison with PLS calibration. The advantage of nonlinear regression is independence on missing data in the solvent, evaluation of precision (standard deviation), the accessibility of n
Czech name
Reparametrizace a určení Hammettových, induktivních, mesomerních a AISE substitučních konstant pro pět substituentů N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.
Czech description
Nevyplněno

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F01%2F1093" target="_blank" >GA203/01/1093: The effect of electron distribution on the oxime reactivity towards esters</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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