- InChI
- InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
- InChI Key
- KQWWVLVLVYYYDT-UHFFFAOYSA-N
- Formula
- C8H14O3
- SMILES
- CCCC(=O)CC(=O)OCC
- Molecular Weight1
- 158.19
- CAS
- 3249-68-1
- Other Names
-
- 3-Keto-n-hexanoic acid ethyl ester
- Ethyl 3-oxohexanoate
- Ethyl butyroacetate
- Ethyl butyrylacetate
- Ethyl «alpha»-butyrylacetate
- 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 | 0.5324 | Relay (1.0) Calculated Property | |
| ΔfG° | -422.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -656.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.309 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Pc | 2718.33 | kPa | Joback Calculated Property |
| Tboil | 467.26 | K | Relay (1.0) Calculated Property |
| Tc | 655.03 | K | Relay (1.0) Calculated Property |
| Tfus | 229.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.497 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 377.20 | K | 2.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [192.45; 429.18] | 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 | 2.83840e+01 | |||
| Coefficient B | 6.81040e-01 | |||
| Coefficient C | -2.98100e-04 | |||
| Coefficient D | 1.78600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 192.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 302.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 332.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 358.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 381.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 400.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 416.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 429.18 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0139671; 0.0003037] | Pa×s | [229.15; 473.63] |
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 | -1.16882e+01 | |||
| Coefficient B | 1.69963e+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. | 229.15 | |||
| Temperature range, max. | 473.63 | |||
| η | 0.0139671 | Pa×s | 229.15 | Calculated Property |
| η | 0.0063639 | Pa×s | 256.31 | Calculated Property |
| η | 0.0033711 | Pa×s | 283.48 | Calculated Property |
| η | 0.0019956 | Pa×s | 310.64 | Calculated Property |
| η | 0.0012853 | Pa×s | 337.81 | Calculated Property |
| η | 0.0008838 | Pa×s | 364.97 | Calculated Property |
| η | 0.0006401 | Pa×s | 392.13 | Calculated Property |
| η | 0.0004834 | Pa×s | 419.30 | Calculated Property |
| η | 0.0003778 | Pa×s | 446.46 | Calculated Property |
| η | 0.0003037 | Pa×s | 473.63 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3-oxo-, ethyl 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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