Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data
Bibliographic record
Abstract
Abstract Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water were calculated between 298.15 and 1500 K using various low (semiempirical PM6) through high level (CBS-Q//B3 and G4 composite) theoretical methods. All levels of theory provided good agreement with experimental C~p,gas~ data (<+/-10% deviation) regardless of molecular size. A modest but progressive loss of C~p,gas~ predictive accuracy occurs with increasing molecular size among the n-alkanes. For most compounds at all levels of theory, the highest C~p,gas~ estimation accuracy occurs at elevated temperatures, with decreasing accuracy as the temperature is lowered or raised about the method specific accuracy maximum. In general, C~p,gas~ prediction accuracy appears to depend less on the level of theory applied compared to the temperature under consideration.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".