Reparametrization and/or determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five substituents

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F04%3A00012343" target="_blank" >RIV/60461373:22310/04:00012343 - 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

Original language description

Ten meta- and para- substituted benzoic acids with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethyl sulfoxide) at 25 °C. 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 sm, sp, sI, sR and si for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were calculated by nonlinear and PLS (partial least-square method with latent variables) calibration in three correlation models using the calibration set. Nonlinear regression appears more suitable and more universal than PLS calibration. The advantage of nonlinear regression is its independence on possibly missing data in the given solvent, evaluation of precision (standard deviation), the accessibility of

Czech name

Reparametrizace a/nebo stanovení Hammettových, inductivních, mesomerních a AISE substitučních konstant pro pět substituentů: N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2

Czech description

Reparametrizace a/nebo stanovení Hammettových, inductivních, mesomerních a AISE substitučních konstant pro pět substituentů: N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2

Type

J_x - 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

Name of the periodical

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

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Volume of the periodical

69

Issue of the periodical within the volume

12

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

13

Pages from-to

2239-2252

UT code for WoS article

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EID of the result in the Scopus database

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