Pregled bibliografske jedinice broj: 669886
Theoretical Model for the Carboxylic Group Acidity Constant Based on Connectivity Index 3χv
Theoretical Model for the Carboxylic Group Acidity Constant Based on Connectivity Index 3χv // Bulletin of the Chemical Society of Japan, 86 (2013), 5; 594-599 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 669886 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Theoretical Model for the Carboxylic Group Acidity Constant Based on Connectivity Index 3χv
Autori
Miličević, Ante ; Raos, Nenad
Izvornik
Bulletin of the Chemical Society of Japan (0009-2673) 86
(2013), 5;
594-599
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
carboxylic acids; dissociation constants; topological indices
Sažetak
We developed a regression model for prediction of COOH acidity constant on 19 amino and 16 aliphatic monocarboxylic acids. As variables we employed two subsummations of 3χv index terms, 3χv(chain) and 3χv(side). The calculation of 3χv(chain) includes only atoms constituting the main chain in a molecule, whereas the calculation of 3χv(side) includes atoms from the side chains. The model yielded r = 0.998, S.E. = 0.053 and r = 0.974, S.E. = 0.017, for amino and aliphatic monocarboxylic acids, respectively. As a test set we used three amino acids, valine, leucine, and isoleucine, predicting their pKa values with root-mean-square error, rms = 0.07 (I = 0) and 0.10 (I = 0.1 mol kg-1).
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
022-1770495-2901 - Razvoj modela za procjenu vrijednosti konstanti stabilnosti (Raos, Nenad, MZOS ) ( CroRIS)
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
