- InChI
- InChI=1S/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
- InChI Key
- QSTNBMLCULGCQE-UHFFFAOYSA-N
- Formula
- C8H14O3
- SMILES
- CCC(C)OC(=O)CC(C)=O
- Molecular Weight1
- 158.20
- Other Names
-
- Acetoacetic acid, sec-butyl ester
- sec-Butyl Acetoacetate
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -670.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.307 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Tboil | 467.00 | K | NIST |
| Tfus | 235.74 | 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 | [294.74; 359.98] | J/mol×K | [494.29; 680.03] | 
|
| Cp,gas | 294.74 | J/mol×K | 494.29 | Joback Calculated Property |
| Cp,gas | 306.92 | J/mol×K | 525.25 | Joback Calculated Property |
| Cp,gas | 318.57 | J/mol×K | 556.20 | Joback Calculated Property |
| Cp,gas | 329.70 | J/mol×K | 587.16 | Joback Calculated Property |
| Cp,gas | 340.31 | J/mol×K | 618.12 | Joback Calculated Property |
| Cp,gas | 350.40 | J/mol×K | 649.07 | Joback Calculated Property |
| Cp,gas | 359.98 | J/mol×K | 680.03 | Joback Calculated Property |
| η | [0.0002468; 0.0063052] | Pa×s | [257.18; 494.29] |
|
| η | 0.0063052 | Pa×s | 257.18 | Joback Calculated Property |
| η | 0.0025639 | Pa×s | 296.70 | Joback Calculated Property |
| η | 0.0012882 | Pa×s | 336.22 | Joback Calculated Property |
| η | 0.0007481 | Pa×s | 375.74 | Joback Calculated Property |
| η | 0.0004817 | Pa×s | 415.25 | Joback Calculated Property |
| η | 0.0003349 | Pa×s | 454.77 | Joback Calculated Property |
| η | 0.0002468 | Pa×s | 494.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to SEC-BUTYL ACETOACETATE.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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