| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I0M |
| Formula | C2H4O2 |
| IUPAC InChI Key | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| IUPAC Name | acetic acid |
| Common Name | Aceticacid |
| Canonical SMILES (Daylight) | CC(=O)O |
| Number of atoms | 8 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 22 |
| Tautomer Group ID | 789 |
| ChemSpider ID | 171 |
| ChEMBL ID | 539 |
| Visibility | Public |
| Molecule Tags | ATB3.0 validation Boulanger et al. carboxylic acid Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al. |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 10 days, 14:26:47 (hh:mm:ss) |
Compare All Topologies (4)RMSD Matrix (4)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 370600 | C2H4O2 | acetic acid | 8 | 0 | ATB | 12.785 | Compare with |
| 305617 | C2H4O2 | acetic acid | 8 | 0 | ATB | 12.788 | Compare with |
| 704104 | C2H4O2 | acetic acid | 8 | 0 | ATB | 0.198 | Compare with |
| Molid | Formula | Iupac | Atoms | Charge | Curation |
|---|---|---|---|---|---|
| 581222 | C2H2O2 | acetic acid | 6 | -2 | ATB |
| 460505 | C2H3O2 | acetic acid | 7 | -1 | ATB |
| 370600 | C2H4O2 | acetic acid | 8 | 0 | ATB |
| 305617 | C2H4O2 | acetic acid | 8 | 0 | ATB |
| 704104 | C2H4O2 | acetic acid | 8 | 0 | ATB |
| 534734 | C2H3O2 | acetic acid | 7 | -1 | ATB |
| 460457 | C2H3O2 | acetic acid | 7 | -1 | ATB |
| 1609 | C2H3O2 | acetic acid | 7 | -1 | ATB |
| 369295 | C2H3O2 | acetic acid | 7 | 0 | Error |
| 312856 | C2H3O2 | acetic acid | 7 | 0 | Error |
| 369298 | C2H3O2 | acetic acid | 7 | 0 | Error |
| 366276 | C2O2 | acetate | 4 | 0 | Error |
| 312855 | C2H3O2 | acetic acid | 7 | 0 | Error |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
| Solvent > | Experimental Value (kJ.mol-1) | Experimental Uncertainty (kJ.mol-1) | Doi |
|---|---|---|---|
| water | -27.99 | 2.51 | doi:10.1021/ct050097l |
| water | -28.05 | None | doi:10.1007/bf00646936 |
| pentanol | -27.82 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| octanol | -26.57 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| isobutanol | -28.45 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexanol | -27.24 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexane | -11.84 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexadecane | -10.00 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| heptanol | -28.03 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| diethylether | -26.19 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| cyclohexanone | -26.90 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| cyclohexane | -7.24 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| chloroform | -19.83 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| butanone | -28.79 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| butanol | -28.49 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | ATB3.0 hexane |
| Result | -11.9 +/- 1.0 kJ.mol-1 |
| Experimental Solvent | hexane |
| Experimental Value | -11.8 +/- 0.8 kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -28.0 +/- 0.4 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -28.1 +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
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