Solubility data sources

The main primary sources of solid-liquid solubility data, i.e. those which report experimental measurements together with the full literature source references, are those of Stephen and Stephen (1963), Seidell (1958) and the continuing multivolume lUPAC Solubility Data Series (1980-91) which by the end of 1991 had reached its 48th volume. The series covers gas-liquid, liquid-liquid and solid liquid equilibria, but up to the present time fewer than one quarter of the published volumes are devoted to solid-liquid systems. In all these publications, ternary as well as binary data are reported and solvents other than water are considered. Blasdale (1927) and Teeple (1929) give extensive data on equilibria in aqueous salt solutions relevant to natural brines and natural salt deposits, ranging from binary to quinary complex systems. The compilation by Wisniak and Herskowitz (1984) is an excellent literature source reference, but no actual data are recorded. 

Among the secondary sources of data available, i.e. summaries assembled from several sources, sometimes smoothed , include the compilations of Njwlt (1977), and Broul, Nyvlt and Sohnel (1981) and Appendices A4 and A5 in this book. 

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Selection of Solubility Data Solubility values determine the liquid rate necessaiy for complete or economic solute recoveiy and so are essential to design. Equihbrium data generally will be found in one of three forms (1) solubility data expressed either as solubility in weight or mole percent or as Heniy s-law coefficients, (2) pure-component vapor pressures, or (3) equilibrium distribution coefficients (iC values). Data for specific systems may be found in Sec. 2 additional references to sources of data are presented in this section. 

Other solubility data from various sources quoted in AMCP 706-177 are shown on the following page ... 

No comprehensive compilation of published hydrogen solubility data is available. However, useful data sources can be found elsewhere [7, 8, 15, 16]. As a well-known general trend for mono- or di-atomic non-polar gases, the solubility... 

Sources of Solubility Data for Trichlorides in Monohydroxylic Alcohols... 

Solubility data for mucus are not available, but Table 7-1 indicates that the Henry s law constant for ozone in water under the conditions of the lung is 9,700. Solubility data for pure ozone and other physical properties are available from various sources. Air Quality Criteria for Photochemical Oxidants reports an ozone solubility of 0.494 ml/ 100 ml of water at 0 C for ozone at 760 mm Hg extrapolation of data from Thorp indicates 1.09 g/liter of water at 0 C and approximately 0.31 g/liter of water at 37 C for 100% ozone. The value for 37 C agrees closely with the solubility calculated from the Henry s law constant for pure ozone at 760 mm Hg. 

Solubility data obtained from materia] safety data sheets (MSDS), CRC Handbook of Chemistry and Physics (Lide, 2004-2005), and a U.S. patent (Fox et al, 1993a). Sensory descriptions acquired from various sources (Kuntz, 2003 Puspitasari et al, 1991 Quilid-Timmcke, 2002 Tordoff, 2001 Wade, 2004 Yang and Lawless, 2005). 

The most critically reviewed solubility data are those in the IUPAC Solubility Data series (1984, 1985, 1989a, 1989b). Other sources include the Handbooks by Howard et al. (1989, 1990,1991,1993), Mackay et al. (1997), and Verschueren (1996) and the papers and texts by Horvath (1973,1975,1982) and Yalkowsky and Bannerjee (1992). Commercial databases are also available from a variety of sources, e.g., the AQUASOL database of Yalkowsky and Dannenfelser (1991). 

A solvent or combination of solvents must be chosen so that the analyte is soluble and compatible with chromatographic procedures. The solvents most commonly used to solubilize bulk drugs are acetone, acetonitrile, chloroform, ethanol, methanol, and water. Besides the USP, two other sources contain useful solubility data on pharmaceuticals [42,43]. 

Gas solubility has been treated extensively (7). Alethods for the prediction of phase equilibria and actual solubility data have been given (8,9) and correlations of the equilibrium K values of hydrocarbons have been developed and compiled (10). Several good sources for experimental information on gas— and vapor—liquid equilibrium data of nonideal systems are also available (6,11,12). 

Fig. 5.10. Calculations of the properties of olivine solid solutions (see Ottonello, 1987, for full details and data sources) (a) Calculated phase field boundaries in the system (Mn,Mg),Si04 full circles are calculated boundaries, dashed curves are extrapolated, dotted lines are experimental solubility gap. (b) Plot of site occupancy versus molar composition along the binary join (Ni,Mg)2Si04-...

Williams and Amidon investigated a method that introduces estimates of solvent-solvent, and solute-solvent interactions into the basic log-linear expression. In their approach, cosolvent-water interactions are estimated from vapor pressure data of the solvent mixtures. The data are obtained from literature sources, if available, or determined experimentally. Solvent-solute interactions are estimated from experimental solubility data. An alternate approach, as described by Khossravi and Connors, divides the free energy of solubility into crystal, cavity, and solvation components. While the free energy associated with... 

Table 3. Values of B Obtained from Experimental Solubility Data (for the Sources of Experimental Solubility Data, See Table 1)...

Solubility is a complex property, and this complexity confounds our ability to develop computational models to predict it. Most computational solubility models are empirical QSPR models, trained on solubility data sets either sourced from the literature and corporate databases or generated specifically for the purposes of modeling. Hence, it is not surprising that the quality of the computational model depends on the quality of the data set of experimental measurements used to train the model. 

Although solubility data are reported in various forms such as y, w, M, S, or W (see Abbreviations listing for details). In this book, solubility data are presented as mole fraction solubility, y X 10 , for easy comparison of the solubilities. Therefore, the molar or mass solubility, including M, S, or W, were converted to y with known MW or FW of the compound. For materials such as polymers or mixtures whose molecular weights are not known, the solubility (M, S, or W) in the source was converted to the mass fraction solubility, wX 10 . 

The mole fraction solubility data were published wrong and thus were recalculated from S in the original article. Source Shamsipur, M. Karami, A. R. Yamini, Y. Sharghi, H. J. Chem. Eng. Data (2003), 48(1), 71-74. 

The mole fraction solubility data were published wrong and thus were recalculated from S in the original source. 

Supplies the most complete source of published CO solubility data on more than 780 solutes in over 1200 tables... 

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