- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.86; 390.04] | 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 | -2.53900e+00 | |||
| Coefficient B | 7.39880e-01 | |||
| Coefficient C | -4.34200e-04 | |||
| Coefficient D | 8.69000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 168.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 208.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 275.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 302.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 346.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 363.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 390.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0103557; 0.0002612] | Pa×s | [213.40; 419.17] |
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 | -1.20670e+01 | |||
| Coefficient B | 1.59982e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 213.40 | |||
| Temperature range, max. | 419.17 | |||
| η | 0.0103557 | Pa×s | 213.40 | Calculated Property |
| η | 0.0050132 | Pa×s | 236.26 | Calculated Property |
| η | 0.0027583 | Pa×s | 259.13 | Calculated Property |
| η | 0.0016721 | Pa×s | 281.99 | Calculated Property |
| η | 0.0010926 | Pa×s | 304.85 | Calculated Property |
| η | 0.0007576 | Pa×s | 327.72 | Calculated Property |
| η | 0.0005511 | Pa×s | 350.58 | Calculated Property |
| η | 0.0004167 | Pa×s | 373.44 | Calculated Property |
| η | 0.0003255 | Pa×s | 396.31 | Calculated Property |
| η | 0.0002612 | Pa×s | 419.17 | 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
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