- InChI
- InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
- InChI Key
- JKUYRAMKJLMYLO-UHFFFAOYSA-N
- Formula
- C8H14O3
- SMILES
- CC(=O)CC(=O)OC(C)(C)C
- Molecular Weight1
- 158.19
- CAS
- 1694-31-1
- Other Names
-
- 3,3-dimethylbutyryl chloride
- Acetoacetic acid, tert-butyl ester
- t-Butyl acetoacetate
- ter'-Butylacetoacetate
- tert-Butyl 3-Oxobutyrate
- tert-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).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -670.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.307 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Pc | 2773.00 | kPa | Joback Calculated Property |
| Tboil | 457.00 | K | NIST |
| Tfus | 235.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.99; 430.65] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.91100e+00 | |||
| Coefficient B | 8.06880e-01 | |||
| Coefficient C | -4.69900e-04 | |||
| Coefficient D | 8.97600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 273.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 307.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 336.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 362.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 384.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 403.01 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 418.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 430.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0188474; 0.0002820] | Pa×s | [235.15; 479.21] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.22222e+01 | |||
| Coefficient B | 1.94017e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 235.15 | |||
| Temperature range, max. | 479.21 | |||
| η | 0.0188474 | Pa×s | 235.15 | Calculated Property |
| η | 0.0080308 | Pa×s | 262.27 | Calculated Property |
| η | 0.0040151 | Pa×s | 289.38 | Calculated Property |
| η | 0.0022606 | Pa×s | 316.50 | Calculated Property |
| η | 0.0013936 | Pa×s | 343.62 | Calculated Property |
| η | 0.0009221 | Pa×s | 370.74 | Calculated Property |
| η | 0.0006454 | Pa×s | 397.85 | Calculated Property |
| η | 0.0004728 | Pa×s | 424.97 | Calculated Property |
| η | 0.0003596 | Pa×s | 452.09 | Calculated Property |
| η | 0.0002820 | Pa×s | 479.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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