- InChI
- InChI=1S/C6H12O3/c1-4(2)5(7)6(8)9-3/h4-5,7H,1-3H3
- InChI Key
- YSGBMDFJWFIEDF-UHFFFAOYSA-N
- Formula
- C6H12O3
- SMILES
- COC(=O)C(O)C(C)C
- Molecular Weight1
- 132.16
- Other Names
-
- Methyl 2-hydroxy-3-methylbutanoate
- Methyl 2-hydroxy-3-methylbutyrate
- Methyl 3-methyl 2-hydroxybutanoate
- ω : Acentric Factor.
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.5976 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -659.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.16 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.176 | Crippen Calculated Property | |
| McVol | 108.710 | ml/mol | McGowan Calculated Property |
| Pc | 3538.87 | kPa | Joback Calculated Property |
| Inp | [889.00; 889.00] |
|
|
| Inp | 889.00 | NIST | |
| Inp | 889.00 | NIST | |
| Ip | [1383.00; 1396.00] |
|
|
| Ip | 1396.00 | NIST | |
| Ip | 1383.00 | NIST | |
| Ip | 1386.00 | NIST | |
| Ip | 1383.00 | NIST | |
| Ip | 1396.00 | NIST | |
| Ip | 1383.00 | NIST | |
| Tboil | 420.72 | K | Relay (1.0) Calculated Property |
| Tc | 626.60 | K | Relay (1.0) Calculated Property |
| Tfus | 285.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.396 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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 | [160.97; 356.73] | 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 | 2.47700e+01 | |||
| Coefficient B | 5.64860e-01 | |||
| Coefficient C | -2.44800e-04 | |||
| Coefficient D | 1.19000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 160.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 224.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 252.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 277.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 298.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 317.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 333.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 356.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.1574393; 0.0002008] | Pa×s | [230.53; 462.94] |
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 | -1.51240e+01 | |||
| Coefficient B | 3.06035e+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. | 230.53 | |||
| Temperature range, max. | 462.94 | |||
| η | 0.1574393 | Pa×s | 230.53 | Calculated Property |
| η | 0.0413369 | Pa×s | 256.35 | Calculated Property |
| η | 0.0138632 | Pa×s | 282.18 | Calculated Property |
| η | 0.0055841 | Pa×s | 308.00 | Calculated Property |
| η | 0.0025890 | Pa×s | 333.83 | Calculated Property |
| η | 0.0013405 | Pa×s | 359.65 | Calculated Property |
| η | 0.0007580 | Pa×s | 385.47 | Calculated Property |
| η | 0.0004605 | Pa×s | 411.30 | Calculated Property |
| η | 0.0002967 | Pa×s | 437.12 | Calculated Property |
| η | 0.0002008 | Pa×s | 462.94 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-hydroxy-3-methyl-, methyl ester.
Sources
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