Determination of Partitioning Coefficients of Numerous Organic Solutes between a Long-Chain Aliphatic Alcohol and the Gas Phase as a Function of Temperature
Bibliographic record
Abstract
Partitioning coefficients of 44 organic solutes between hexadecan-1-ol and the gas phase at temperatures between 333.15 K and 383.15 K were determined with the phase ratio variation (PRV) method based on headspace gas chromatography. It was first established that the PRV method is suitable to determine partition coefficients using a solid matrix containing multiple solutes. Hexadecane/air partition coefficients for nonane and octan-1-ol measured using the PRV method agreed well with data from the literature. Homogeneous “solutions” of solid hexadecano-1-ol were prepared through melting, quick re-coagulation, and grinding. Exact phase ratios were determined by measuring mass and density. Comparison of partition coefficients determined using solutions containing either a single or multiple solutes showed that, in dilute solutions, the impact of the other solutes on the partitioning behavior can be neglected. Using very large phase ratios, the upper limit of partition coefficients that can be measured by the PRV method could be extended to approximately 20 000. The hexadecan-1-ol/air partition coefficients extrapolated to 298.15 K were well-correlated with both liquid-state vapor pressure and the octan-1-ol/air partition coefficient, suggesting that the partitioning behavior of most organic solutes in aliphatic alcohols can be estimated from their vapor pressure with a precision of approximately 1 order of magnitude simply by assuming that the activity coefficient is 1. The free energies, enthalpies, and entropies of hexadecan-1-ol/air phase transfer were derived from the measured data, and the phase transfer enthalpy was found to be correlated with the partition coefficient at 298.15 K.
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How this classification was reachedexpand
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 | 0.000 | 0.000 |
| 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 | 0.000 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".