- InChI
- InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
- InChI Key
- ZYXNLVMBIHVDRH-UHFFFAOYSA-N
- Formula
- C8H14O3
- SMILES
- CC(=O)CC(=O)OCC(C)C
- Molecular Weight1
- 158.19
- CAS
- 7779-75-1
- Other Names
-
- Acetoacetic acid, isobutyl ester
- Isobutyl acetoacetate
- 2-Methyl-1-propyl acetoacetate
- Isobutyl 3-ketobutanoate
- Isobutyl 3-ketobutyrate
- ω : Acentric Factor.
- 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).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5374 | Relay (1.0) Calculated Property | |
| ΔfG° | -348.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -654.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.165 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Pc | 2862.74 | kPa | Joback Calculated Property |
| I | [1586.00; 1586.00] |
|
|
| I | 1586.00 | NIST | |
| I | 1586.00 | NIST | |
| Tboil | 477.00 | K | NIST |
| Tc | 651.64 | K | Relay (1.0) Calculated Property |
| Tfus | 241.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.488 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [298.94; 362.98] | J/mol×K | [512.16; 700.78] |
|
| Cp,gas | 298.94 | J/mol×K | 512.16 | Joback Calculated Property |
| Cp,gas | 310.84 | J/mol×K | 543.60 | Joback Calculated Property |
| Cp,gas | 322.24 | J/mol×K | 575.03 | Joback Calculated Property |
| Cp,gas | 333.16 | J/mol×K | 606.47 | Joback Calculated Property |
| Cp,gas | 343.58 | J/mol×K | 637.91 | Joback Calculated Property |
| Cp,gas | 353.52 | J/mol×K | 669.35 | Joback Calculated Property |
| Cp,gas | 362.98 | J/mol×K | 700.78 | Joback Calculated Property |
| η | [0.0002635; 0.0036492] | Pa×s | [287.01; 512.16] |
|
| η | 0.0036492 | Pa×s | 287.01 | Joback Calculated Property |
| η | 0.0018279 | Pa×s | 324.53 | Joback Calculated Property |
| η | 0.0010567 | Pa×s | 362.06 | Joback Calculated Property |
| η | 0.0006771 | Pa×s | 399.58 | Joback Calculated Property |
| η | 0.0004683 | Pa×s | 437.11 | Joback Calculated Property |
| η | 0.0003434 | Pa×s | 474.63 | Joback Calculated Property |
| η | 0.0002635 | Pa×s | 512.16 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 373.20 | K | 2.90 | NIST |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-oxo-, 2-methylpropyl ester.
Sources
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