- InChI
- InChI=1S/C9H12O2/c1-3-8(10)6-9-5-4-7(2)11-9/h4-5H,3,6H2,1-2H3
- InChI Key
- ZPAROSZTOGYLPX-UHFFFAOYSA-N
- Formula
- C9H12O2
- SMILES
- CCC(=O)Cc1ccc(C)o1
- Molecular Weight1
- 152.19
- 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).
- 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 | 0.4769 | Relay (... Calculated Property | |
| ΔfG° | -114.11 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -330.95 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 49.23 | kJ/mol | Relay (... Calculated Property |
| IE | 8.07 | eV | Relay (... Calculated Property |
| log10WS | -1.13 | Relay (... Calculated Property | |
| logPoct/wat | 2.110 | Crippen Calculated Property | |
| McVol | 125.650 | ml/mol | McGowan Calculated Property |
| Pc | 3023.45 | kPa | Relay (... Calculated Property ⚠️ |
| I | [1636.00; 1647.00] |
|
|
| I | 1641.00 | NIST | |
| I | 1636.00 | NIST | |
| I | 1641.00 | NIST | |
| I | 1642.00 | NIST | |
| I | 1643.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1636.00 | NIST | |
| Tboil | 485.04 | K | Relay (... Calculated Property |
| Tc | 677.03 | K | Relay (... Calculated Property |
| Tfus | 290.84 | K | Relay (... Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1-(5-methyl-2-furanyl)-2-butanone.
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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