- InChI
- InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
- InChI Key
- DMIFFKCVURTPTG-UHFFFAOYSA-N
- Formula
- C9H16O3
- SMILES
- CCOC(=O)C(C(C)=O)C(C)C
- Molecular Weight1
- 172.22
- CAS
- 1522-46-9
- Other Names
-
- Acetoacetic acid, 2-isopropyl-, ethyl ester
- Ethyl «alpha»-isopropylacetoacetate
- Ethyl 2-acetyl-3-methylbutanoate
- Ethyl 2-isopropylacetoacetate
- 2-Isopropylacetoacetic acid ethyl ester
- ethyl 2-acetyl-3-methylbutyrate
- 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).
- 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 | 0.4778 | Relay (1.0) Calculated Property | |
| ΔfG° | -419.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -665.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.411 | Crippen Calculated Property | |
| McVol | 146.680 | ml/mol | McGowan Calculated Property |
| Pc | 2505.01 | kPa | Joback Calculated Property |
| Tboil | 453.72 | K | Relay (1.0) Calculated Property |
| Tc | 661.87 | K | Relay (1.0) Calculated Property |
| Tfus | 264.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.515 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [339.37; 411.03] | J/mol×K | [516.73; 704.29] | 
|
| Cp,gas | 339.37 | J/mol×K | 516.73 | Joback Calculated Property |
| Cp,gas | 352.82 | J/mol×K | 547.99 | Joback Calculated Property |
| Cp,gas | 365.66 | J/mol×K | 579.25 | Joback Calculated Property |
| Cp,gas | 377.89 | J/mol×K | 610.51 | Joback Calculated Property |
| Cp,gas | 389.53 | J/mol×K | 641.77 | Joback Calculated Property |
| Cp,gas | 400.57 | J/mol×K | 673.03 | Joback Calculated Property |
| Cp,gas | 411.03 | J/mol×K | 704.29 | Joback Calculated Property |
| η | [0.0002134; 0.0091475] | Pa×s | [253.45; 516.73] |
|
| η | 0.0091475 | Pa×s | 253.45 | Joback Calculated Property |
| η | 0.0030800 | Pa×s | 297.33 | Joback Calculated Property |
| η | 0.0013721 | Pa×s | 341.21 | Joback Calculated Property |
| η | 0.0007350 | Pa×s | 385.09 | Joback Calculated Property |
| η | 0.0004473 | Pa×s | 428.97 | Joback Calculated Property |
| η | 0.0002985 | Pa×s | 472.85 | Joback Calculated Property |
| η | 0.0002134 | Pa×s | 516.73 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [369.50; 370.70] | K | [2.70; 2.70] |
|
| Tboilr | 370.70 | K | 2.70 | NIST |
| Tboilr | 369.50 ± 0.50 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-acetyl-3-methyl-, ethyl ester.
Sources
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