- InChI
- InChI=1S/C6H12O3/c1-4-6(2,8)5(7)9-3/h8H,4H2,1-3H3
- InChI Key
- FMXYCZVOMYLMKM-UHFFFAOYSA-N
- Formula
- C6H12O3
- SMILES
- CCC(C)(O)C(=O)OC
- Molecular Weight1
- 132.16
- Other Names
-
- methyl 2-hydroxy-2-methylbutanoate
- 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.
- I : 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 | -657.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.320 | Crippen Calculated Property | |
| McVol | 108.710 | ml/mol | McGowan Calculated Property |
| Inp | 923.00 | NIST | |
| I | [1272.00; 1281.00] |
|
|
| I | 1272.00 | NIST | |
| I | 1281.00 | NIST | |
| Tboil | 430.60 | K | Relay (1.0) Calculated Property |
| Tfus | 243.56 | 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 | [245.77; 297.87] | J/mol×K | [484.05; 661.90] |
|
| Cp,gas | 245.77 | J/mol×K | 484.05 | Joback Calculated Property |
| Cp,gas | 255.64 | J/mol×K | 513.69 | Joback Calculated Property |
| Cp,gas | 265.01 | J/mol×K | 543.33 | Joback Calculated Property |
| Cp,gas | 273.91 | J/mol×K | 572.97 | Joback Calculated Property |
| Cp,gas | 282.35 | J/mol×K | 602.61 | Joback Calculated Property |
| Cp,gas | 290.33 | J/mol×K | 632.25 | Joback Calculated Property |
| Cp,gas | 297.87 | J/mol×K | 661.90 | Joback Calculated Property |
| η | [0.0001622; 0.0439653] | Pa×s | [262.95; 484.05] |
|
| η | 0.0439653 | Pa×s | 262.95 | Joback Calculated Property |
| η | 0.0097354 | Pa×s | 299.80 | Joback Calculated Property |
| η | 0.0029987 | Pa×s | 336.65 | Joback Calculated Property |
| η | 0.0011653 | Pa×s | 373.50 | Joback Calculated Property |
| η | 0.0005366 | Pa×s | 410.35 | Joback Calculated Property |
| η | 0.0002808 | Pa×s | 447.20 | Joback Calculated Property |
| η | 0.0001622 | Pa×s | 484.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to BUTANOIC ACID, 2-HYDROXY-2-METHYL-, 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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