Matches in SemOpenAlex for { <https://semopenalex.org/work/W36649660> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W36649660 endingPage "727" @default.
- W36649660 startingPage "721" @default.
- W36649660 abstract "Based on quantum chemical calculations, TLSER model (theoretical linear solvation energy relationships) and atomic charge approach were applied to model the partition properties(water solubility and octanol/water partition coefficient) of 96 aromatic sulfur-containing carboxylates, including phenylthio, phenylsulfinyl and phenylsulfonyl carboxylates. In comparison with TLSER models, the atomic charge models are more accurate and reliable to predict the partition properties of the kind of compounds. For the atomic charge models, the molecular descriptors are molecular surface area( S ), molecular shape( O ), weight( Mw ), net charges on carboxyl group( QOC ), net charges of nitrogen atoms(Q N), and the most negative atomic charge( q- ) of the solute molecule. For water solubility (log Sw ) and octanol/water partition coefficient(log Kow), the correction coefficients r2adj(adjusted for degrees of freedom) are 0.936 and 0.938, and the standard deviations are 0.364 and 0.223, respectively." @default.
- W36649660 created "2016-06-24" @default.
- W36649660 creator A5005403068 @default.
- W36649660 creator A5021980008 @default.
- W36649660 creator A5043765958 @default.
- W36649660 date "2003-01-01" @default.
- W36649660 modified "2023-09-23" @default.
- W36649660 title "Quantitative structure－property relationship of aromatic sulfurcontaining carboxylates" @default.
- W36649660 hasPublicationYear "2003" @default.
- W36649660 type Work @default.
- W36649660 sameAs 36649660 @default.
- W36649660 citedByCount "0" @default.
- W36649660 crossrefType "journal-article" @default.
- W36649660 hasAuthorship W36649660A5005403068 @default.
- W36649660 hasAuthorship W36649660A5021980008 @default.
- W36649660 hasAuthorship W36649660A5043765958 @default.
- W36649660 hasConcept C114614502 @default.
- W36649660 hasConcept C121332964 @default.
- W36649660 hasConcept C12892243 @default.
- W36649660 hasConcept C147597530 @default.
- W36649660 hasConcept C147789679 @default.
- W36649660 hasConcept C148093993 @default.
- W36649660 hasConcept C155574463 @default.
- W36649660 hasConcept C178790620 @default.
- W36649660 hasConcept C185592680 @default.
- W36649660 hasConcept C192552737 @default.
- W36649660 hasConcept C2776226600 @default.
- W36649660 hasConcept C2991951333 @default.
- W36649660 hasConcept C2993467848 @default.
- W36649660 hasConcept C32909587 @default.
- W36649660 hasConcept C33923547 @default.
- W36649660 hasConcept C42812 @default.
- W36649660 hasConcept C518881349 @default.
- W36649660 hasConcept C97355855 @default.
- W36649660 hasConceptScore W36649660C114614502 @default.
- W36649660 hasConceptScore W36649660C121332964 @default.
- W36649660 hasConceptScore W36649660C12892243 @default.
- W36649660 hasConceptScore W36649660C147597530 @default.
- W36649660 hasConceptScore W36649660C147789679 @default.
- W36649660 hasConceptScore W36649660C148093993 @default.
- W36649660 hasConceptScore W36649660C155574463 @default.
- W36649660 hasConceptScore W36649660C178790620 @default.
- W36649660 hasConceptScore W36649660C185592680 @default.
- W36649660 hasConceptScore W36649660C192552737 @default.
- W36649660 hasConceptScore W36649660C2776226600 @default.
- W36649660 hasConceptScore W36649660C2991951333 @default.
- W36649660 hasConceptScore W36649660C2993467848 @default.
- W36649660 hasConceptScore W36649660C32909587 @default.
- W36649660 hasConceptScore W36649660C33923547 @default.
- W36649660 hasConceptScore W36649660C42812 @default.
- W36649660 hasConceptScore W36649660C518881349 @default.
- W36649660 hasConceptScore W36649660C97355855 @default.
- W36649660 hasIssue "6" @default.
- W36649660 hasLocation W366496601 @default.
- W36649660 hasOpenAccess W36649660 @default.
- W36649660 hasPrimaryLocation W366496601 @default.
- W36649660 hasRelatedWork W1003467399 @default.
- W36649660 hasRelatedWork W1967709788 @default.
- W36649660 hasRelatedWork W1986208920 @default.
- W36649660 hasRelatedWork W2006102960 @default.
- W36649660 hasRelatedWork W2021415169 @default.
- W36649660 hasRelatedWork W2022841318 @default.
- W36649660 hasRelatedWork W2042855672 @default.
- W36649660 hasRelatedWork W2047553925 @default.
- W36649660 hasRelatedWork W2124276345 @default.
- W36649660 hasRelatedWork W2167439791 @default.
- W36649660 hasRelatedWork W2313968233 @default.
- W36649660 hasRelatedWork W2315858636 @default.
- W36649660 hasRelatedWork W2347887143 @default.
- W36649660 hasRelatedWork W2353863195 @default.
- W36649660 hasRelatedWork W2379347821 @default.
- W36649660 hasRelatedWork W2380803900 @default.
- W36649660 hasRelatedWork W2404951550 @default.
- W36649660 hasRelatedWork W3151131347 @default.
- W36649660 hasRelatedWork W3151716657 @default.
- W36649660 hasRelatedWork W940890874 @default.
- W36649660 hasVolume "15" @default.
- W36649660 isParatext "false" @default.
- W36649660 isRetracted "false" @default.
- W36649660 magId "36649660" @default.
- W36649660 workType "article" @default.