- InChI
- InChI=1S/C6H6O2/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
- InChI Key
- BLHZUMDWLLFLJC-UHFFFAOYSA-N
- Formula
- C6H6O2
- SMILES
- Cc1coc(C=O)c1
- Molecular Weight1
- 110.11
- 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 | 0.4100 | Relay (1.0) Calculated Property | |
| ΔfG° | -123.99 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -204.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 50.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.401 | Crippen Calculated Property | |
| McVol | 83.380 | ml/mol | McGowan Calculated Property |
| Pc | 4935.34 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [920.00; 920.00] |
|
|
| Inp | 920.00 | NIST | |
| Inp | 920.00 | NIST | |
| I | [1536.00; 1549.00] |
|
|
| I | 1549.00 | NIST | |
| I | 1549.00 | NIST | |
| I | 1536.00 | NIST | |
| I | 1537.00 | NIST | |
| I | 1537.00 | NIST | |
| I | 1537.00 | NIST | |
| I | 1537.00 | NIST | |
| Tboil | 443.08 | K | Relay (1.0) Calculated Property |
| Tc | 670.33 | K | Relay (1.0) Calculated Property |
| Tfus | 251.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.317 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-methyl-2-furfural.
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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