Hydrogenation of aromatics compounds: Calculation of thermodynamic properties using molecular index connectivity
Bibliographic record
Abstract
Abstract In this work, calculation of relevant thermodynamics properties, for hydrogenation reaction of aromatics compounds, was performed using the approach of molecular topology. Among the several molecular topological indexes, the molecular connectivity indexes have been used widely for calculation methods like quantitative structure properties relationships (QSPR) and quantitative structure and activity relationships (QSAR). Standard enthalpy of formation (ΔH° f ), standard Gibbs free energy of formation (ΔG° f ), and heat capacity at constant pressure (C p °) at 298.15 K for naphthalene, 1‐methylnaphthalene, 2‐methylnaphthalene, tetralin, and t ‐decalin and equilibrium reaction constants were calculated and compared with experimental data reported in literature. Additionally, the results obtained for naphthalene, tetralin, and t‐ decalin were compared to those obtained from Benson's method. Results show that the thermodynamics properties calculated from molecular connectivity index presented an error less than 2 % and are closer to experimental data than those from Benson's method, showing that molecular connectivity index is a promising tool for estimation of thermodynamic properties to be used in design of chemical process.
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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".