- InChI
- InChI=1S/C7H14O2/c1-5-7(2,3)6(8)9-4/h5H2,1-4H3
- InChI Key
- IGHXQNDUQCTKSH-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCC(C)(C)C(=O)OC
- Molecular Weight1
- 130.18
- CAS
- 813-67-2
- Other Names
-
- Butyric acid, 2,2-dimethyl-, methyl ester
- Methyl «alpha»,«alpha»-dimethylbutyrate
- Methyl 2,2-dimethylbutyrate
- 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 | -510.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.71 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.596 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Inp | [845.00; 845.00] |
|
|
| Inp | 845.00 | NIST | |
| Inp | 845.00 | NIST | |
| Tboil | 392.95 | K | Relay (1.0) Calculated Property |
| Tfus | 201.71 | 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 | [235.84; 303.48] | J/mol×K | [414.75; 598.81] |
|
| Cp,gas | 235.84 | J/mol×K | 414.75 | Joback Calculated Property |
| Cp,gas | 248.56 | J/mol×K | 445.43 | Joback Calculated Property |
| Cp,gas | 260.68 | J/mol×K | 476.10 | Joback Calculated Property |
| Cp,gas | 272.21 | J/mol×K | 506.78 | Joback Calculated Property |
| Cp,gas | 283.18 | J/mol×K | 537.46 | Joback Calculated Property |
| Cp,gas | 293.60 | J/mol×K | 568.14 | Joback Calculated Property |
| Cp,gas | 303.48 | J/mol×K | 598.81 | Joback Calculated Property |
| η | [0.0002720; 0.0103557] | Pa×s | [213.40; 414.75] |
|
| η | 0.0103557 | Pa×s | 213.40 | Joback Calculated Property |
| η | 0.0037390 | Pa×s | 246.96 | Joback Calculated Property |
| η | 0.0017226 | Pa×s | 280.52 | Joback Calculated Property |
| η | 0.0009366 | Pa×s | 314.07 | Joback Calculated Property |
| η | 0.0005728 | Pa×s | 347.63 | Joback Calculated Property |
| η | 0.0003820 | Pa×s | 381.19 | Joback Calculated Property |
| η | 0.0002720 | Pa×s | 414.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2,2-dimethyl-, 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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