- 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
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -342.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -597.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.75 | kJ/mol | Joback Calculated Property |
| log10WS | -1.25 | Crippen Calculated Property | |
| logPoct/wat | 1.411 | Crippen Calculated Property | |
| McVol | 146.680 | ml/mol | McGowan Calculated Property |
| Pc | 2611.07 | kPa | Joback Calculated Property |
| Tboil | 534.60 | K | Joback Calculated Property |
| Tc | 724.87 | K | Joback Calculated Property |
| Tfus | 283.28 | K | Joback Calculated Property |
| Vc | 0.557 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [344.13; 414.54] | J/mol×K | [534.60; 724.87] | 
|
| Cp,gas | 344.13 | J/mol×K | 534.60 | Joback Calculated Property |
| Cp,gas | 357.29 | J/mol×K | 566.31 | Joback Calculated Property |
| Cp,gas | 369.87 | J/mol×K | 598.02 | Joback Calculated Property |
| Cp,gas | 381.89 | J/mol×K | 629.74 | Joback Calculated Property |
| Cp,gas | 393.33 | J/mol×K | 661.45 | Joback Calculated Property |
| Cp,gas | 404.21 | J/mol×K | 693.16 | Joback Calculated Property |
| Cp,gas | 414.54 | J/mol×K | 724.87 | Joback Calculated Property |
| η | [0.0002286; 0.0049091] | Pa×s | [283.28; 534.60] |
|
| η | 0.0049091 | Pa×s | 283.28 | Joback Calculated Property |
| η | 0.0021186 | Pa×s | 325.17 | Joback Calculated Property |
| η | 0.0011076 | Pa×s | 367.05 | Joback Calculated Property |
| η | 0.0006613 | Pa×s | 408.94 | Joback Calculated Property |
| η | 0.0004346 | Pa×s | 450.83 | Joback Calculated Property |
| η | 0.0003067 | Pa×s | 492.71 | Joback Calculated Property |
| η | 0.0002286 | Pa×s | 534.60 | 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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