Solubility of anthracene in binary alcohol + alkoxyalcohol solvent mixtures. Comparison of observed versus predicted values based upon Mobile Order theory

1997 ◽  
Vol 75 (10) ◽  
pp. 1403-1408 ◽  
Author(s):  
Mary E.R. McHale ◽  
Karen S. Coym ◽  
Lindsay E. Roy ◽  
Carmen E. Hernández ◽  
William E. Acree Jr.
Keyword(s):  
Order Theory ◽  
Binary Solvent ◽  
Solvent Mixtures ◽  
Absolute Deviation ◽  
Bond Stability ◽  
Solubility Behavior ◽  
Mobile Order Theory ◽  
Self Association ◽  
Predicted Values ◽  
Mobile Order

Experimental solubilities are reported for anthracene dissolved in eight binary mixtures containing 2-isopropoxyethanol with 1-propanol, 2-propanol, 1-butanol, 2-butanol, 1-pentanol, 2-pentanol, 3-methyl-1-butanol, and 1-octanol at 25 °C. Results of these measurements, along with previously published solubility data for anthracene in binary alcohol + alkoxyalcohol (2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, 2-butoxyethanol, 3-methoxy-1-butanol) solvent mixtures, are used to test the limitations and applications of expressions derived from Mobile Order theory. For the 50 different binary solvent systems considered, the derived expressions were found to provide reasonably accurate predictions for the observed anthracene solubility behavior, with the average absolute deviation between measured and predicted values being on the order of 3% or less. A single numerical value of Keq = 5000 cm3 mol−1 was assumed for all self-association and cross-association hydrogen-bond stability constants. Keywords: anthracene solubilities, alcohol solvents, solubility predictions, hydrogen-bonding, model.

Solubility of the pesticide diuron in organic nonelectrolyte solvents. Comparison of observed vs. predicted values based upon Mobile Order theory

2000 ◽  
Vol 78 (2) ◽  
pp. 184-190 ◽  
Author(s):  
Karina M De Fina ◽  
Tina L Sharp ◽  
Michael A Spurgin ◽  
Ivette Chuca ◽  
William E Acree, Jr. ◽  
...  
Keyword(s):  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Mobile Order Theory ◽  
Dimethyl Urea ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Alcohol Solvents ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for diuron (also called 3-(3,4-dichlorophenyl)-1,1-dimethyl urea) dissolved in 49 different organic nonelectrolyte solvents containing ether-, chloro-, hydroxy-, ester-, methyl-, and tert-butyl-functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 28 nonalcoholic solvents for which predictions could be made computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 60.1%. Diuron solubilities in the alcohol solvents are used to calculate stability constants for presumed solute-solvent hydrogen bonds that are believed to occur in solution.Key words: pesticide, diuron solubilities, organic nonelectrolyte solvents, solubility predictions.

Solubility of trans-stilbene in organic nonelectrolyte solvents. Comparison of observed versus predicted values based upon mobile order theory

1997 ◽  
Vol 75 (3) ◽  
pp. 258-261 ◽  
Author(s):  
Kristin A. Fletcher ◽  
Mary E.R. McHale ◽  
Karen S. Coym ◽  
William E. Acree Jr.
Keyword(s):  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Ideal Solution Behavior ◽  
Trans Stilbene ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Mobile Order

Experimental solubilities are reported at 25.0 °C for trans-stilbene dissolved in 28 different organic nonelectrolyte solvents containing methyl, ether, hydroxy, and tert-butyl functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 20 solvents for which predictions could be made, computations show that Mobile Order theory does provide fairly reasonable (although by no means perfect) estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is ca. 24%. In comparison, the average absolute deviation increases significantly to 935% when ideal solution behavior is assumed. KeyWords: trans-stilbene solubilities, organic nonelectrolyte solvents, solubility predictions.

Solubility of fluoranthene in organic nonelectrolyte solvents. Comparison of observed versus predicted values based upon Mobile Order theory

1998 ◽  
Vol 76 (9) ◽  
pp. 1312-1316 ◽  
Author(s):  
Carmen E Hernández ◽  
William E Acree, Jr.
Keyword(s):  
Order Theory ◽  
Ideal Solution ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Ideal Solution Behavior ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for fluoranthene dissolved in 36 different organic nonelectrolyte solvents containing ester, ether, hydroxy, chloro, methyl, and tert-butyl functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 28 solvents for which predictions could be made, computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 53%. In comparison, the average absolute deviation is 1574% when ideal solution behavior is assumed.Key words: fluoranthene solubilities, organic nonelectrolyte solvents, solubility predictions.

Solubility of diphenyl sulfone in organic nonelectrolyte solvents. Comparison of observed vs. predicted values based upon Mobile Order theory

2000 ◽  
Vol 78 (4) ◽  
pp. 449-453 ◽  
Author(s):  
Karina M De Fina ◽  
Tiffany T Van ◽  
Kristin A Fletcher ◽  
William E Acree, Jr.
Keyword(s):  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Diphenyl Sulfone ◽  
Solubility Predictions ◽  
Ideal Solution Behavior ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for diphenyl sulfone dissolved in 25 different organic nonelectrolyte solvents containing ether-, chloro-, hydroxy-, ester, methyl-, and tert-butyl-functional groups. Results of these measurements, combined with previously reported diphenyl sulfone solubilities taken from the chemical literature, are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 34 solvents for which predictions could be made, computations show that mobile order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 49.3%. In comparison, the average absolute deviation is 5 500% when ideal solution behavior is assumed.Key words: diphenyl sulfone solubilities, organic nonelectrolyte solvents, solubility predictions.

Solubility of acenaphthene in organic nonelectrolyte solvents. Comparison of observed versus predicted values based upon Mobile Order theory

1999 ◽  
Vol 77 (9) ◽  
pp. 1537-1541 ◽  
Author(s):  
Karina M De Fina ◽  
Tina L Sharp ◽  
William E Acree, Jr.
Keyword(s):  
Order Theory ◽  
Ideal Solution ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Ideal Solution Behavior ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for acenaphthene dissolved in 36 different organic nonelectrolyte solvents containing ether-, carbonyl-, hydroxy-, ester, methyl-, and tert-butyl functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 29 solvents for which predictions could be made computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 37.8%. In comparison, the average absolute deviation is 1080% when ideal solution behavior is assumed.Key words: acenaphthene solubilities, organic nonelectrolyte solvents, solubility predictions.

Solubility of biphenyl in organic nonelectrolyte solvents. Comparison of observed versus predicted values based upon Mobile Order theory

1999 ◽  
Vol 77 (10) ◽  
pp. 1589-1593 ◽  
Author(s):  
Karina M De Fina ◽  
Tina L Sharp ◽  
William E Acree, Jr.
Keyword(s):  
Key Words ◽  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Alcohol Solvents ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for biphenyl dissolved in 26 different alkane, dialkyl ether, and alcohol solvents. Results of these measurements, combined with previously published biphenyl solubility data, are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 40 solvents for which predictions could be made computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 13.0%.Key words: biphenyl solubilities, organic nonelectrolyte solvents, solubility predictions.

Article

1999 ◽  
Vol 77 (9) ◽  
pp. 1465-1470 ◽  
Author(s):  
Carmen E Hernández ◽  
Karina M De Fina ◽  
Lindsay E Roy ◽  
Tina L Sharp ◽  
William E Acree, Jr.
Keyword(s):  
Order Theory ◽  
Ideal Solution ◽  
Amino Ester ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Ideal Solution Behavior ◽  
Mobile Order Theory ◽  
Organic Nonelectrolyte ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for phenanthrene dissolved in 41 different organic nonelectrolyte solvents containing ether, carbonyl, hydroxy, chloro, amino, ester, methyl and tert-butyl functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 31 solvents for which predictions could be made, computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 41.3% (excluding acetonitrile). In comparison, the average absolute deviation is 1610% when ideal solution behavior is assumed. Also reported are experimental solubilities at 26°C for pyrene dissolved in 1-hexanol, 1-heptanol, ethylbenzene, aniline, and 2-butanone.Key words: phenanthrene solubilities, organic nonelectrolyte solvents, solubility predictions.

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