- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [291.95; 336.33] | J/mol×K | [575.79; 749.67] |
|
| Cp,gas | 291.95 | J/mol×K | 575.79 | Joback Calculated Property |
| Cp,gas | 300.45 | J/mol×K | 604.77 | Joback Calculated Property |
| Cp,gas | 308.49 | J/mol×K | 633.75 | Joback Calculated Property |
| Cp,gas | 316.08 | J/mol×K | 662.73 | Joback Calculated Property |
| Cp,gas | 323.25 | J/mol×K | 691.71 | Joback Calculated Property |
| Cp,gas | 329.99 | J/mol×K | 720.69 | Joback Calculated Property |
| Cp,gas | 336.33 | J/mol×K | 749.67 | Joback Calculated Property |
| η | [0.0000339; 0.0602293] | Pa×s | [308.77; 575.79] |
|
| η | 0.0602293 | Pa×s | 308.77 | Joback Calculated Property |
| η | 0.0078876 | Pa×s | 353.27 | Joback Calculated Property |
| η | 0.0016279 | Pa×s | 397.78 | Joback Calculated Property |
| η | 0.0004616 | Pa×s | 442.28 | Joback Calculated Property |
| η | 0.0001648 | Pa×s | 486.78 | Joback Calculated Property |
| η | 0.0000699 | Pa×s | 531.29 | Joback Calculated Property |
| η | 0.0000339 | Pa×s | 575.79 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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