- InChI
- InChI=1S/C7H6O/c1-3-5-6-7(8)4-2/h1H,4H2,2H3
- InChI Key
- TXQOFPBBUQTJSD-UHFFFAOYSA-N
- Formula
- C7H6O
- SMILES
- C#CC#CC(=O)CC
- Molecular Weight1
- 106.12
- CAS
- 29743-27-9
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 305.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 263.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.93 | kJ/mol | Joback Calculated Property |
| log10WS | -1.62 | Crippen Calculated Property | |
| logPoct/wat | 0.602 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 4333.96 | kPa | Joback Calculated Property |
| Inp | [868.00; 868.00] |
|
|
| Inp | 868.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 868.00 | NIST | |
| Tboil | 412.55 | K | Joback Calculated Property |
| Tc | 630.27 | K | Joback Calculated Property |
| Tfus | 371.65 | K | Joback Calculated Property |
| Vc | 0.357 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.09; 204.48] | J/mol×K | [412.55; 630.27] |
|
| Cp,gas | 162.09 | J/mol×K | 412.55 | Joback Calculated Property |
| Cp,gas | 170.16 | J/mol×K | 448.84 | Joback Calculated Property |
| Cp,gas | 177.80 | J/mol×K | 485.12 | Joback Calculated Property |
| Cp,gas | 185.03 | J/mol×K | 521.41 | Joback Calculated Property |
| Cp,gas | 191.88 | J/mol×K | 557.70 | Joback Calculated Property |
| Cp,gas | 198.35 | J/mol×K | 593.99 | Joback Calculated Property |
| Cp,gas | 204.48 | J/mol×K | 630.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,6-Heptadiyn-3-one.
Sources
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