Predictive Correlation for <i>C</i><i><sub>p</sub></i> of Organic Solids Based on Elemental Composition
Bibliographic record
Abstract
A correlation for the constant pressure heat capacity ( C p ) valid from 50 K to the fusion temperature for pure organic solids is presented. The predictive correlation includes seven universal coefficients. The variables are temperature and a parameter α, which possesses a value proportional to the number of atoms in a molecule divided by molar mass. This parameter is shown to be more robust than molecular structure or composition as a descriptor for C p . The training set comprises 72 organic solids with a wide range of molecular structures and elemental compositions including nitrogen-, oxygen-, and sulfur-substituted organic compounds. Solid−solid transition regions were excluded from the data set. The average absolute deviation for the comparison test set including 93 additional compounds with 2080 specific heat capacity values is less than 0.06 J·K -1 ·g -1 . The principal applications for the correlation are estimation of heat capacities for large organic molecules, where data are normally unavailable, and for poorly defined mixed organic solids such as asphaltenes where elemental analysis but not molecular structures are available.
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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 | 0.002 | 0.010 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.001 |
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".