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- W2003296523 abstract "Aqueous functional group activity coefficients (AQUAFAC) is a group‐contribution method for estimating the aqueous coefficients. We have written a program for the calculation of these coefficients. The solubility S w of alkanes shows variation of 8 orders of magnitude. The comparison with experiment shows that AQUAFAC gives good S w estimations. For 4'‐substituted acetanilides, I‐, Br‐, nitro‐, Cl‐, F‐ and methoxy‐substituents decrease S w, while formyl‐ and amino‐substituents increase S w. For acetaminophen esters, S w decreases from the acetate to the decanoate. The S w of 29 barbiturates shows typical errors of 0.4 log S w units. For the cyclo‐alkane‐l’,5‐spirobarbituric acids, S w decreases from the cyclopropane to cyclooctane." @default.
- W2003296523 created "2016-06-24" @default.
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- W2003296523 date "1999-12-01" @default.
- W2003296523 modified "2023-09-24" @default.
- W2003296523 title "Aqueous coefficient calculations for chemicals and drugs" @default.
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- W2003296523 doi "https://doi.org/10.1080/02772249909358858" @default.
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