| Molecule Type | heteromolecule |
| Residue Name (RNME) | ISOP |
| Formula | C3H8O |
| IUPAC InChI Key | KFZMGEQAYNKOFK-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 |
| IUPAC Name | propan-2-ol |
| Common Name | Isopropanol |
| Canonical SMILES (Daylight) | CC(C)O |
| Number of atoms | 12 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 113 |
| ChemSpider ID | 3644 |
| ChEMBL ID | 582 |
| PDB Ligand | IOH , IPA Matched to the PDB Chemical Component Dictionary by structure. |
| Visibility | Public |
| Molecule Tags | alcohol II ATB4.0 Validation Boulanger et al. 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 (ωB97X/6-31G*) | DFT (ωB97X/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 | 2:21:01 (hh:mm:ss) |
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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.
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| Status | Completed |
| TI Solvent | SPC water |
| Result | -31.4 +/- 1.3 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -19.9 +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2026-07-05 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -31.7 +/- 0.7 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -19.9 +/- NA kJ.mol-1 |
| ATB Version | 4.0 |
| Completion Date | 2026-09-14 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC/E water |
| Result | -31.9 +/- 0.7 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -19.9 +/- NA kJ.mol-1 |
| ATB Version | 4.0 |
| Completion Date | 2026-09-15 |
Access to this feature is currently restricted
Properties of the neat liquid simulated with this molecule's ATB topology, beside the experimental values stored for its compound. Each row is the latest result for its property, engine, protocol and temperature. The experimental reference is the mean over sources at the closest measured temperature (within 5 K). How these compare across the ATB.
| Property | Value | T (K) | P (kPa) | Source | DOI | Where |
|---|---|---|---|---|---|---|
| ρ Density | 780.0 kg·m-3 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 117; code 2PL; printed "780.00a" |
| ΔHvap Heat of vaporisation | 45.52 kJ·mol-1 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 117; code 2PL; printed "45.52a" |
| D Self-diffusion coefficient | 0.5890 10-9 m2·s-1 | 298.15 | 101.325 | baba2022 | 10.1002/jcc.26975 | SI Appendix S1 Table S3 No. 187 measured in this study (PFG NMR); printed log10(D/(m2/s)) = -9.23 (2 dp, so value carries +/-1.2% rounding); value = 10^logD |
| D Self-diffusion coefficient | 0.5820 10-9 m2·s-1 | 298.16 | 101.325 | suarez_iglesias2015 | 10.1021/acs.jced.5b00323 | SI xlsx sheet 'tracer numbers' row 1683 primary: Pratt and Wakeham (1977); method: i-C3H7OD, liquid chromatography; median of 2 references within 0.2 K of 298.15 K; range 0.582-0.649 |
| ε Static dielectric constant | 19.10 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 116; code 2PL; printed "19.10b" |
| η Shear viscosity | 2.063 ± 0.013 mPa·s | 298.15 | 101.325 | viscosity_thermoml | 10.1016/j.tca.2011.06.003 | ThermoML 10.1016/j.tca.2011.06.003.xml data set 7 primary: Dubey et al., Thermochim. Acta 2011, 524, 7-17; via NIST TRC ThermoML archive; U(95%) assessed by TRC compiler; median of 42 ThermoML sources at this T (range 1.9102-2.134) |
| κT Isothermal compressibility | 1.332 GPa-1 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 117; converted from 13.32 10-5 bar-1; code 2PL; printed "13.32a" |
| αP Thermal expansion coefficient | 1.064 10-3 K-1 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 117; converted from 10.64 10-4 K-1; code 2PL; printed "10.64a" |
| CP Isobaric heat capacity | 154.6 J·mol-1·K-1 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 117; code 2PL; printed "154.60a" |
| γ Surface tension | 20.93 mN·m-1 | 298.15 | 100.000 | horta2016 | 10.1021/acs.jctc.6b00187 | SI B (ct6b00187_si_002.pdf) Table B.3 p.9 main-article ref. 122; code 2PL; printed "20.93f" |
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