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Octanol Water Parti...
Octanol Water Partition-Coefficients Expressed In Terms Of Solute Molecular-Surface Areas And Electrostatic Potentials
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- Brinck, Tore, Professor, 1965- (författare)
- KTH,Molekylär elektronik, CMD,Tillämpad fysikalisk kemi,University of New Orleans
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Murray, JS (författare)
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Politzer, P (författare)
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(creator_code:org_t)
- 2002-05-01
- 1993
- Engelska.
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Ingår i: Journal of Organic Chemistry. - : American Chemical Society (ACS). - 0022-3263 .- 1520-6904. ; 58:25, s. 7070-7073
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- For 70 molecules of various types and sizes, it is shown that their experimental octanol/water partition coefficients can be represented quantitatively in terms of the solute's molecular surface area in conjunction with two statistically-based quantities calculated from its surface electrostatic potential; the latter are the average deviation of the potential and its total variance. An ab initio SCF approach was used to compute STO-3G*-optimized geometries and STO-5G* electrostatic potentials.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
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