- InChI
- InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
- InChI Key
- MGTZCLMLSSAXLD-UHFFFAOYSA-N
- Formula
- C6H10O3
- SMILES
- CC(=O)CCCC(=O)O
- Molecular Weight1
- 130.14
- CAS
- 3128-06-1
- Other Names
-
- 5-Ketocaproic acid
- 5-Ketohexanoic acid
- 5-Oxohexanoic acid
- Hexanoic acid, 5-oxo-
- «delta»-Ketocaproic acid
- «delta»-Oxocaproic acid
- «gamma»-Acetylbutyric acid
- 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).
- 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 | 0.7092 | Relay (1.0) Calculated Property | |
| ΔfG° | -473.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -632.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.830 | Crippen Calculated Property | |
| McVol | 104.410 | ml/mol | McGowan Calculated Property |
| Pc | 3708.97 | kPa | Joback Calculated Property |
| Tboil | 547.70 | K | NIST |
| Tc | 712.57 | K | Relay (1.0) Calculated Property |
| Tfus | 285.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.388 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.31; 328.67] | 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 | 9.39300e+00 | |||
| Coefficient B | 5.96620e-01 | |||
| Coefficient C | -3.56500e-04 | |||
| Coefficient D | 7.91600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 274.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 291.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 305.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 318.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 328.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0069793; 0.0003704] | Pa×s | [285.90; 514.21] |
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 | -1.15774e+01 | |||
| Coefficient B | 1.89053e+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. | 285.90 | |||
| Temperature range, max. | 514.21 | |||
| η | 0.0069793 | Pa×s | 285.90 | Calculated Property |
| η | 0.0040716 | Pa×s | 311.27 | Calculated Property |
| η | 0.0025763 | Pa×s | 336.64 | Calculated Property |
| η | 0.0017381 | Pa×s | 362.00 | Calculated Property |
| η | 0.0012347 | Pa×s | 387.37 | Calculated Property |
| η | 0.0009147 | Pa×s | 412.74 | Calculated Property |
| η | 0.0007016 | Pa×s | 438.11 | Calculated Property |
| η | 0.0005540 | Pa×s | 463.47 | Calculated Property |
| η | 0.0004483 | Pa×s | 488.84 | Calculated Property |
| η | 0.0003704 | Pa×s | 514.21 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Acetylbutyric acid.
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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