- InChI
- InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
- InChI Key
- AXLMPTNTPOWPLT-UHFFFAOYSA-N
- Formula
- C7H10O3
- SMILES
- C=CCOC(=O)CC(C)=O
- Molecular Weight1
- 142.15
- CAS
- 1118-84-9
- Other Names
-
- Acetoacetic acid, allyl ester
- Allyl acetoacetate
- Allyl acetylacetate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -498.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.695 | Crippen Calculated Property | |
| McVol | 114.200 | ml/mol | McGowan Calculated Property |
| Tboil | 463.09 | K | Relay (1.0) Calculated Property |
| Tfus | 222.54 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [235.38; 289.48] | J/mol×K | [468.53; 656.01] | 
|
| Cp,gas | 235.38 | J/mol×K | 468.53 | Joback Calculated Property |
| Cp,gas | 245.51 | J/mol×K | 499.78 | Joback Calculated Property |
| Cp,gas | 255.19 | J/mol×K | 531.02 | Joback Calculated Property |
| Cp,gas | 264.43 | J/mol×K | 562.27 | Joback Calculated Property |
| Cp,gas | 273.21 | J/mol×K | 593.52 | Joback Calculated Property |
| Cp,gas | 281.56 | J/mol×K | 624.76 | Joback Calculated Property |
| Cp,gas | 289.48 | J/mol×K | 656.01 | Joback Calculated Property |
| η | [0.0002826; 0.0040244] | Pa×s | [259.15; 468.53] |
|
| η | 0.0040244 | Pa×s | 259.15 | Joback Calculated Property |
| η | 0.0019877 | Pa×s | 294.05 | Joback Calculated Property |
| η | 0.0011403 | Pa×s | 328.94 | Joback Calculated Property |
| η | 0.0007277 | Pa×s | 363.84 | Joback Calculated Property |
| η | 0.0005024 | Pa×s | 398.74 | Joback Calculated Property |
| η | 0.0003682 | Pa×s | 433.63 | Joback Calculated Property |
| η | 0.0002826 | Pa×s | 468.53 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 467.70 | K | 98.30 | NIST |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-oxo-, 2-propenyl ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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