- InChI
- InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
- InChI Key
- TYEYBOSBBBHJIV-UHFFFAOYSA-N
- Formula
- C4H6O3
- SMILES
- CCC(=O)C(=O)O
- Molecular Weight1
- 102.09
- Other Names
-
- 2-Ketobutanoic acid
- 2-Ketobutyric acid
- 2-Oxo-n-butyric acid
- 2-Oxobutanoic acid
- 2-Oxobutyric acid
- 3-Methylpyruvic acid
- Butyric acid, 2-oxo-
- Formic acid, propionyl-
- NSC 60533
- Pyruvic acid, methyl-
- alpha-Oxobutanoic acid
- «alpha»-Keto-n-butyric acid
- «alpha»-Ketobutric acid
- «alpha»-Ketobutyric acid
- «alpha»-Oxo-n-butyric acid
- «alpha»-Oxobutyric 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).
- Inp : Non-polar retention indices.
- 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 | 0.6488 | Relay (1.0) Calculated Property | |
| ΔfG° | -490.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -554.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.050 | Crippen Calculated Property | |
| McVol | 76.230 | ml/mol | McGowan Calculated Property |
| Pc | 4756.24 | kPa | Joback Calculated Property |
| Inp | [847.70; 847.70] |
|
|
| Inp | 847.70 | NIST | |
| Inp | 847.70 | NIST | |
| Tboil | 457.55 | K | Relay (1.0) Calculated Property |
| Tc | 673.06 | K | Relay (1.0) Calculated Property |
| Tfus | 306.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.297 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 357.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [104.88; 225.49] | 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 | 1.12110e+01 | |||
| Coefficient B | 4.06620e-01 | |||
| Coefficient C | -2.47700e-04 | |||
| Coefficient D | 5.53600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 104.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 126.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 145.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 162.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 177.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 190.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 201.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 210.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 218.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 225.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028453; 0.0003632] | Pa×s | [306.15; 486.11] |
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 | -1.14222e+01 | |||
| Coefficient B | 1.70221e+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. | 306.15 | |||
| Temperature range, max. | 486.11 | |||
| η | 0.0028453 | Pa×s | 306.15 | Calculated Property |
| η | 0.0020234 | Pa×s | 326.15 | Calculated Property |
| η | 0.0014967 | Pa×s | 346.14 | Calculated Property |
| η | 0.0011442 | Pa×s | 366.14 | Calculated Property |
| η | 0.0008994 | Pa×s | 386.13 | Calculated Property |
| η | 0.0007239 | Pa×s | 406.13 | Calculated Property |
| η | 0.0005947 | Pa×s | 426.13 | Calculated Property |
| η | 0.0004972 | Pa×s | 446.12 | Calculated Property |
| η | 0.0004221 | Pa×s | 466.12 | Calculated Property |
| η | 0.0003632 | Pa×s | 486.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-oxo-.
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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