Solubility predictions for crystalline nonelectrolyte solutes dissolved in organic solvents based upon the Abraham general solvation model
Bibliographic record
Abstract
The Abraham general solvation model is used to predict the saturation solubility of crystalline nonelectrolyte solutes in organic solvents. The derived equations take the form of log (CS/CW) = c + rR2 + sπ2H + aΣα2H + bΣβ2H + vVx and log (CS/CG) = c + rR2 + sπ2H + aΣα2H + bΣβ2H + l log L(16) where CS and CW refer to the solute solubility in the organic solvent and water, respectively, CG is a gas-phase concentration, R2 is the solute's excess molar refraction, Vx is McGowan volume of the solute, Σα2H and Σβ2H are measures of the solute's hydrogen-bond acidity and hydrogen-bond basicity, π2H denotes the solute's dipolarity and (or) polarizability descriptor, and log L(16) is the solute's gas-phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known equation coefficients, which have been determined previously for a large number of gassolvent and watersolvent systems. Computations show that the Abraham general solvation model predicts the observed solubility behavior of anthracene, phenanthrene, and hexachlorobenzene to within an average absolute deviation of about ±35%.Key words: solubility predictions, organic solvents, nonelectrolyte solutes, partition coefficients.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".