Solubility of crystalline nonelectrolyte solutes in organic solvents Mathematical correlation of 2-methoxybenzoic acid and 4-methoxybenzoic acid solubilities with the Abraham solvation parameter model
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Bibliographic record
Abstract
The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for 2-methoxybenzoic acid and 4-methoxybenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form of [Formula: see text] [Formula: see text] where C S and C W refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is the McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S denotes the solute dipolaritypolarizability descriptor, and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gassolvent and watersolvent systems. The Abraham solvation parameter model was found to describe the experimental solubility data and published literature partitioning data of 2-methoxybenzoic acid and 4-methoxybenzoic acid to within overall standard deviations of 0.146 log units and 0.114 log units, respectively.Key words: 2-methoxybenzoic acid solubilities, 4-methoxybenzoic acid solubilities, partition coefficients, molecular solute descriptors, solubility predictions.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it