- InChI
- InChI=1S/C6H12O4/c1-4(7)6(2,9)5(8)10-3/h4,7,9H,1-3H3/t4-,6-/m1/s1
- InChI Key
- XKXDXWAQHUEJGN-NJGYIYPDSA-N
- Formula
- C6H12O4
- SMILES
- COC(=O)[C@](C)(O)[C@@H](C)O
- Molecular Weight1
- 148.16
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -777.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -0.709 | Crippen Calculated Property | |
| McVol | 114.580 | ml/mol | McGowan Calculated Property |
| Inp | [973.00; 973.00] |
|
|
| Inp | 973.00 | NIST | |
| Inp | 973.00 | NIST | |
| Tboil | 488.38 | K | Relay (1.0) Calculated Property |
| Tfus | 323.84 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [172.33; 376.33] | 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 | 7.27000e+00 | |||
| Coefficient B | 7.18760e-01 | |||
| Coefficient C | -4.43800e-04 | |||
| Coefficient D | 9.41000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 172.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 272.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 297.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 319.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 338.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 353.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 366.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 376.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0602293; 0.0000785] | Pa×s | [308.77; 524.77] |
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 | -1.89467e+01 | |||
| Coefficient B | 4.98266e+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. | 308.77 | |||
| Temperature range, max. | 524.77 | |||
| η | 0.0602293 | Pa×s | 308.77 | Calculated Property |
| η | 0.0188085 | Pa×s | 332.77 | Calculated Property |
| η | 0.0068692 | Pa×s | 356.77 | Calculated Property |
| η | 0.0028484 | Pa×s | 380.77 | Calculated Property |
| η | 0.0013111 | Pa×s | 404.77 | Calculated Property |
| η | 0.0006582 | Pa×s | 428.77 | Calculated Property |
| η | 0.0003555 | Pa×s | 452.77 | Calculated Property |
| η | 0.0002043 | Pa×s | 476.77 | Calculated Property |
| η | 0.0001238 | Pa×s | 500.77 | Calculated Property |
| η | 0.0000785 | Pa×s | 524.77 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2,3-dihydroxy-2-methyl, erythro, methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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