- InChI
- InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
- InChI Key
- GRBKWAXRYIITKG-QFMFQGICSA-N
- Formula
- C13H10O
- SMILES
- CC=CC#CC#CC=Cc1ccco1
- Molecular Weight1
- 182.22
- CAS
- 55290-63-6
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2239 | Relay (1.0) Calculated Property | |
| ΔfG° | 493.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 511.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 67.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.876 | Crippen Calculated Property | |
| McVol | 154.640 | ml/mol | McGowan Calculated Property |
| Pc | 3244.10 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1686.00 | NIST | |
| Tboil | 500.29 | K | Relay (1.0) Calculated Property |
| Tc | 703.31 | K | Relay (1.0) Calculated Property |
| Tfus | 314.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.532 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Atractylodin.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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