- InChI
- InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
- InChI Key
- AVVPOKSKJSJVIX-UHFFFAOYSA-N
- Formula
- C7H12O3
- SMILES
- COC(=O)CCCC(C)=O
- Molecular Weight1
- 144.17
- CAS
- 13984-50-4
- Other Names
-
- Methyl 4-acetylbutyrate
- Methyl 5-oxohexanoate
- 5-Oxohexanoic acid methyl ester
- Methyl ester of 5-oxohexanoic acid
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 |
|---|---|---|---|
| ΔfG° | -354.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -545.19 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.08 | kJ/mol | Joback Calculated Property |
| IE | 9.60 ± 0.20 | eV | NIST |
| log10WS | -0.90 | Crippen Calculated Property | |
| logPoct/wat | 0.919 | Crippen Calculated Property | |
| McVol | 118.500 | ml/mol | McGowan Calculated Property |
| Pc | 3152.62 | kPa | Joback Calculated Property |
| Tboil | 489.72 | K | Joback Calculated Property |
| Tc | 676.50 | K | Joback Calculated Property |
| Tfus | 290.74 | K | Joback Calculated Property |
| Vc | 0.458 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [255.79; 312.87] | J/mol×K | [489.72; 676.50] | 
|
| Cp,gas | 255.79 | J/mol×K | 489.72 | Joback Calculated Property |
| Cp,gas | 266.32 | J/mol×K | 520.85 | Joback Calculated Property |
| Cp,gas | 276.45 | J/mol×K | 551.98 | Joback Calculated Property |
| Cp,gas | 286.16 | J/mol×K | 583.11 | Joback Calculated Property |
| Cp,gas | 295.47 | J/mol×K | 614.24 | Joback Calculated Property |
| Cp,gas | 304.37 | J/mol×K | 645.37 | Joback Calculated Property |
| Cp,gas | 312.87 | J/mol×K | 676.50 | Joback Calculated Property |
| η | [0.0002983; 0.0027292] | Pa×s | [290.74; 489.72] |
|
| η | 0.0027292 | Pa×s | 290.74 | Joback Calculated Property |
| η | 0.0015623 | Pa×s | 323.90 | Joback Calculated Property |
| η | 0.0009920 | Pa×s | 357.07 | Joback Calculated Property |
| η | 0.0006804 | Pa×s | 390.23 | Joback Calculated Property |
| η | 0.0004951 | Pa×s | 423.39 | Joback Calculated Property |
| η | 0.0003773 | Pa×s | 456.56 | Joback Calculated Property |
| η | 0.0002983 | Pa×s | 489.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 5-oxo-, methyl ester.
Sources
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