- InChI
- InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
- InChI Key
- LJDWJXUIGKSETE-UHFFFAOYSA-N
- Formula
- C8H14O3
- SMILES
- CCCC(=O)OC(C)C(C)=O
- Molecular Weight1
- 158.19
- Other Names
-
- 3-(butanoyloxy)-2-butanone
- Acetoin butanoate
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.5169 | Relay (1.0) Calculated Property | |
| ΔfG° | -425.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -662.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.307 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Pc | 2741.15 | kPa | Joback Calculated Property |
| Inp | [1036.00; 1044.00] |
|
|
| Inp | 1036.00 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Tboil | 444.06 | K | Relay (1.0) Calculated Property |
| Tc | 636.13 | K | Relay (1.0) Calculated Property |
| Tfus | 256.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.499 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [192.14; 429.72] | 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 | 2.67020e+01 | |||
| Coefficient B | 6.86960e-01 | |||
| Coefficient C | -3.01300e-04 | |||
| Coefficient D | 1.73600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 192.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 303.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 332.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 359.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 381.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 401.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 417.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 429.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0063052; 0.0002824] | Pa×s | [257.18; 476.02] |
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 | -1.18222e+01 | |||
| Coefficient B | 1.73745e+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. | 257.18 | |||
| Temperature range, max. | 476.02 | |||
| η | 0.0063052 | Pa×s | 257.18 | Calculated Property |
| η | 0.0035177 | Pa×s | 281.50 | Calculated Property |
| η | 0.0021534 | Pa×s | 305.81 | Calculated Property |
| η | 0.0014170 | Pa×s | 330.13 | Calculated Property |
| η | 0.0009876 | Pa×s | 354.44 | Calculated Property |
| η | 0.0007210 | Pa×s | 378.76 | Calculated Property |
| η | 0.0005467 | Pa×s | 403.07 | Calculated Property |
| η | 0.0004278 | Pa×s | 427.39 | Calculated Property |
| η | 0.0003437 | Pa×s | 451.70 | Calculated Property |
| η | 0.0002824 | Pa×s | 476.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Ketobutan-3-yl butanoate.
Sources
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