- InChI
- InChI=1S/C5H6O/c1-5(2)3-4-6/h1-2H3
- InChI Key
- CULFHGAEORKRLD-UHFFFAOYSA-N
- Formula
- C5H6O
- SMILES
- CC(C)=C=C=O
- Molecular Weight1
- 82.10
- CAS
- 63364-70-5
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.1522 | Relay (... Calculated Property | |
| ΔfG° | 80.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -19.46 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 28.20 | kJ/mol | Relay (... Calculated Property |
| IE | 8.65 | eV | NIST |
| log10WS | -1.01 | Relay (... Calculated Property | |
| logPoct/wat | 0.939 | Crippen Calculated Property | |
| McVol | 74.280 | ml/mol | McGowan Calculated Property |
| Pc | 5327.93 | kPa | Joback Calculated Property |
| Tboil | 331.52 | K | Relay (... Calculated Property |
| Tc | 515.51 | K | Relay (... Calculated Property |
| Tfus | 246.46 | K | Relay (... Calculated Property |
| Vc | 0.263 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.20; 148.56] | J/mol×K | [311.10; 487.78] | 
|
| Cp,gas | 115.20 | J/mol×K | 311.10 | Joback Calculated Property |
| Cp,gas | 121.32 | J/mol×K | 340.55 | Joback Calculated Property |
| Cp,gas | 127.21 | J/mol×K | 369.99 | Joback Calculated Property |
| Cp,gas | 132.88 | J/mol×K | 399.44 | Joback Calculated Property |
| Cp,gas | 138.32 | J/mol×K | 428.88 | Joback Calculated Property |
| Cp,gas | 143.55 | J/mol×K | 458.33 | Joback Calculated Property |
| Cp,gas | 148.56 | J/mol×K | 487.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Butadienone, 3-methyl-.
Sources
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