Solubihty

Prediction of various physicochemical properties such as solubihty, lipophhicity log P, pfQ, number of H-donor and acceptor atoms, number of rotatable bonds, polar surface area), drug-likeness, lead-likeness, and pharmacokinetic properties (ADMET profile). These properties can be applied as a filter in the prescreening step in virtual screening. 

Moat phenols are crystalline solids notable exceptions are m-cresol and o-bromophenol. The monohydric phenols generally have characteristic odours. The solubihty in water increases with the number of hydroxl groups in the molecule. 

A compound is most soluble in that solvent to which il is most closely related in structure. Thus re-hexane, which is sparingly soluble in water, dissolves in three volumes of methyl alcohol, is more soluble in anhydrous ethyl ilcohol, and is completely miscible with re-butyl and higher alcohols. As the chain length increases the compound tends to resemble the hydrocarbon more and more, and hence the solubihty increases. 

An indication whether a water-insoluble compound is an acid or a phenol (or enol) will be obtained from the Solubihty Tests water-soluble acids will bberate carbon dioxide from 5 per cent, sodium bicarbonate solution see Section III,85,(i). ... 

Separations based upon differences in the chemical properties of the components. Thus a mixture of toluene and anihne may be separated by extraction with dilute hydrochloric acid the aniline passes into the aqueous layer in the form of the salt, anihne hydrochloride, and may be recovered by neutralisation. Similarly, a mixture of phenol and toluene may be separated by treatment with dilute sodium hydroxide. The above examples are, of comse, simple apphcations of the fact that the various components fah into different solubihty groups (compare Section XI,5). Another example is the separation of a mixture of di-n-butyl ether and chlorobenzene concentrated sulphuric acid dissolves only the w-butyl other and it may be recovered from solution by dilution with water. With some classes of compounds, e.g., unsaturated compounds, concentrated sulphuric acid leads to polymerisation, sulphona-tion, etc., so that the original component cannot be recovered unchanged this solvent, therefore, possesses hmited apphcation. Phenols may be separated from acids (for example, o-cresol from benzoic acid) by a dilute solution of sodium bicarbonate the weakly acidic phenols (and also enols) are not converted into salts by this reagent and may be removed by ether extraction or by other means the acids pass into solution as the sodium salts and may be recovered after acidification. Aldehydes, e.g., benzaldehyde, may be separated from liquid hydrocarbons and other neutral, water-insoluble hquid compounds by shaking with a solution of sodium bisulphite the aldehyde forms a sohd bisulphite compound, which may be filtered off and decomposed with dilute acid or with sodium bicarbonate solution in order to recover the aldehyde. 

Step 1. Extraction and separation of the acidic components. Shake 5-10 g. of the sohd mixture (or of the residue R obtained after the removal of the solvent on a water bath) with 50 ml. of pure ether. If there is a residue (this probably belongs to Solubihty Group II or it may be a polysaccharide), separate it by filtration, preferably through a sintered glass funnel, and wash it with a Uttle ether. Shake the resulting ethereal solution in a smaU separatory funnel with 15 ml. portions of 5 per cent, aqueous sodium hydroxide solution until all the acidic components have been removed. Three portions of alkaU are usuaUy sufficient. Set aside the residual ethereal solution (Fj) for Step 2. Combine the sodium hydroxide extracts and wash the resulting mixture with 15-20 ml. of ether place the ether in the ETHER RESIDUES bottle. Render the alkaline extract acid to litmus with dilute sulphuric acid and then add excess of sohd sodium bicarbonate. 

Positive-Tone Photoresists based on Dissolution Inhibition by Diazonaphthoquinones. The intrinsic limitations of bis-azide—cycHzed mbber resist systems led the semiconductor industry to shift to a class of imaging materials based on diazonaphthoquinone (DNQ) photosensitizers. Both the chemistry and the imaging mechanism of these resists (Fig. 10) differ in fundamental ways from those described thus far (23). The DNQ acts as a dissolution inhibitor for the matrix resin, a low molecular weight condensation product of formaldehyde and cresol isomers known as novolac (24). The phenoHc stmcture renders the novolac polymer weakly acidic, and readily soluble in aqueous alkaline solutions. In admixture with an appropriate DNQ the polymer s dissolution rate is sharply decreased. Photolysis causes the DNQ to undergo a multistep reaction sequence, ultimately forming a base-soluble carboxyHc acid which does not inhibit film dissolution. Immersion of a pattemwise-exposed film of the resist in an aqueous solution of hydroxide ion leads to rapid dissolution of the exposed areas and only very slow dissolution of unexposed regions. In contrast with crosslinking resists, the film solubiHty is controUed by chemical and polarity differences rather than molecular size. 

Numerous studies have probed how novolac microstmcture influences resist hthographic properties. In one example, a series of resists were formulated from novolacs prepared with varying feed ratios ofpara-jmeta-cmso. These researchers found that the dissolution rate decreased, and the resist contrast increased, as thepara-jmeta-cmso feed ratio increased (33). Condensation can only occur at the ortho position ofpara-cmso but can occur at both the ortho- and i ra-positions of meta-cmso. It is beheved that increased steric factors and chain rigidity that accompany increasedpara-cmso content modify the polymer solubihty. 

Temperature, °C Solubihty ia water, g/100 g solution Density, g/cm Viscosity mPa-s(=cP) H2O vapor pressure, kPa... 

Fig. 7. (a) Impurity elements are rejected into the Hquid between the dendritic solidification fronts, (b) Corresponding impurity concentration profiles. Cq, weld metal composition k, impurity partitioning coefficient in the Hquid maximum impurity soHd solubiHty eutectic composition at grain... 

Properties. The DPXs are all crystalline soHds melting points and densities are given in Table 1. Their solubiUty in aromatic hydrocarbons is Limited. At 140°C, the solubiUty of DPXN in xylene is only about 10%. DPXC is more readily soluble in chlorinated solvents, eg, in methylene chloride at 25°C its solubihty is 10%. In contrast, the corresponding figure for DPXN is 1.5%. 

A more general way of expressing solubiHties is through the vapor—Hquid equiHbrium constant m defined by... 

Gas solubihty has been treated extensively (7). Methods for the prediction of phase equiUbria and actual solubiUty data have been given (8,9) and correlations of the equiUbrium iC values of hydrocarbons have been developed and compiled (10). Several good sources for experimental information on gas— and vapor—hquid equiUbrium data of nonideal systems are also available (6,11,12). 

Genera.1 Ca.se, The simple adiabatic model just discussed often represents an oversimplification, since the real situation implies a multitude of heat effects (/) The heat of solution tends to increase the temperature and thus to reduce the solubihty. 2) In the case of a volatile solvent, partial solvent evaporation absorbs some of the heat. (This effect is particularly important when using water, the cheapest solvent.) (J) Heat is transferred from the hquid to the gas phase and vice versa. (4) Heat is transferred from both phase streams to the shell of the column and from the shell to the outside or to cooling cods. 

Esters. Most acryhc acid is used in the form of its methyl, ethyl, and butyl esters. Specialty monomeric esters with a hydroxyl, amino, or other functional group are used to provide adhesion, latent cross-linking capabihty, or different solubihty characteristics. The principal routes to esters are direct esterification with alcohols in the presence of a strong acid catalyst such as sulfuric acid, a soluble sulfonic acid, or sulfonic acid resins addition to alkylene oxides to give hydroxyalkyl acryhc esters and addition to the double bond of olefins in the presence of strong acid catalyst (19,20) to give ethyl or secondary alkyl acrylates. 

Acrylic Acid Recovery. The process flow sheet (Fig. 3) shows equipment and conditions for the separations step. The acryUc acid is extracted from the absorber effluent with a solvent, such as butyl acetate, xylene, diisobutyl ketone, or mixtures, chosen for high selectivity for acryUc acid and low solubihty for water and by-products. The extraction is performed using 5—10 theoretical stages in a tower or centrifiigal extractor (46,61—65). 

Acrylate CAS Registry Number Molecular weight bp, glcirr Flash poiat. Water solubihty, g/100gH2O Heat of evaporatioa, Vi Specific heat, J/g-K ... 

Table 4 presents the solubiHty of acrylonitrile in water as a function of temperature (6). Vapor—Hquid equiHbria for acrylonitrile in combination with... 

Antioxidants have been shown to improve oxidative stabiHty substantially (36,37). The use of mbber-bound stabilizers to permit concentration of the additive in the mbber phase has been reported (38—40). The partitioning behavior of various conventional stabilizers between the mbber and thermoplastic phases in model ABS systems has been described and shown to correlate with solubiHty parameter values (41). Pigments can adversely affect oxidative stabiHty (32). Test methods for assessing thermal oxidative stabiHty include oxygen absorption (31,32,42), thermal analysis (43,44), oven aging (34,45,46), and chemiluminescence (47,48). 

Special techniques for experimentation with the actinide elements other than Th and U have been devised because of the potential health ha2ard to the experimenter and the small amounts available (15). In addition, iavestigations are frequently carried out with the substance present ia very low coaceatratioa as a radioactive tracer. Such procedures coatiaue to be used to some exteat with the heaviest actinide elements, where only a few score atoms may be available they were used ia the earHest work for all the transuranium elements. Tracer studies offer a method for obtaining knowledge of oxidation states, formation of complex ions, and the solubiHty of various compounds. These techniques are not appHcable to crystallography, metallurgy, and spectroscopic studies. 

For good adhesion, the adhesive and the adherend should, if possible, display mutual solubiHty to the extent that both diffuse into one another, providing an interphasal zone. 

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