- InChI
- InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
- InChI Key
- JXZJRYDTSDCGLO-UHFFFAOYSA-N
- Formula
- C7H6O3
- SMILES
- CC(=O)C(=O)c1ccco1
- Molecular Weight1
- 138.12
- CAS
- 1438-92-2
- Other Names
-
- 1,2-Propanedione, 1-(2-furanyl)-
- 1-(2-furanyl)-1,2-propadione
- 1-(2-furanyl)-1,2-propanedione
- 1-(2-furanyl)-1,2-propandione
- 1-(2-furyl)propane-1,2-dione
- 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.
- I : 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 | 0.4684 | Relay (1.0) Calculated Property | |
| ΔfG° | -259.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -322.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 56.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.051 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| Pc | 3757.22 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1023.00; 1072.00] |
|
|
| Inp | 1042.00 | NIST | |
| Inp | 1034.00 | NIST | |
| Inp | 1035.00 | NIST | |
| Inp | 1035.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | Outlier 1072.00 | NIST | |
| Inp | 1034.00 | NIST | |
| Inp | 1035.00 | NIST | |
| I | [1734.00; 1772.00] |
|
|
| I | 1746.00 | NIST | |
| I | 1753.00 | NIST | |
| I | 1772.00 | NIST | |
| I | 1759.00 | NIST | |
| I | 1760.00 | NIST | |
| I | 1760.00 | NIST | |
| I | 1761.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1734.00 | NIST | |
| I | 1753.00 | NIST | |
| I | 1734.00 | NIST | |
| I | 1746.00 | NIST | |
| Tboil | 475.99 | K | Relay (1.0) Calculated Property |
| Tc | 698.29 | K | Relay (1.0) Calculated Property |
| Tfus | 313.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1-(2-furyl)-1,2-propanedione.
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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.