- InChI
- InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3
- InChI Key
- CNMFHDIDIMZHKY-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- COC(=O)C(C)(C)C
- Molecular Weight1
- 116.16
- CAS
- 598-98-1
- Other Names
-
- 2,2-Dimethylpropanoic acid methyl ester
- 2,2-dimethylpropanoic acid, methyl ester
- methyl 2,2-dimethylpropanoate
- methyl 2,2-dimethylpropionate
- methyl pivalate
- methyl trimethylacetate
- pivalic acid, methyl ester
- tert-C4H9COOCH3
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3544 | Relay (1.0) Calculated Property | |
| PAff | 845.20 | kJ/mol | NIST |
| BasG | 814.20 | kJ/mol | NIST |
| ΔcH°liquid | [-3546.00; -3520.00] | kJ/mol |
|
| ΔcH°liquid | -3546.00 ± 1.20 | kJ/mol | NIST |
| ΔcH°liquid | -3520.00 | kJ/mol | NIST |
| ΔfH°gas | [-513.80; -494.38] | kJ/mol |
|
| ΔfH°gas | -494.38 | kJ/mol | NIST |
| ΔfH°gas | -513.80 ± 7.50 | kJ/mol | NIST |
| ΔfH°liquid | [-552.30; -530.07] | kJ/mol |
|
| ΔfH°liquid | -530.07 | kJ/mol | NIST |
| ΔfH°liquid | -552.30 ± 7.10 | kJ/mol | NIST |
| ΔfusH° | 8.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [35.70; 3520.00] | kJ/mol |
|
| ΔvapH° | 37.70 | kJ/mol | NIST |
| ΔvapH° | 39.00 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 39.70 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 35.70 | kJ/mol | NIST |
| ΔvapH° | 35.70 | kJ/mol | NIST |
| ΔvapH° | Outlier 3520.00 | kJ/mol | NIST |
| ΔvapH° | 38.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 38.50 | kJ/mol | NIST |
| IE | 9.90 ± 0.04 | eV | NIST |
| log10WS | -1.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3191.93 | kPa | Joback Calculated Property |
| Inp | [718.00; 718.00] |
|
|
| Inp | 718.00 | NIST | |
| Inp | 718.00 | NIST | |
| Tboil | [374.20; 375.05] | K |
|
| Tboil | 374.20 | K | NIST |
| Tboil | 375.00 ± 1.00 | K | NIST |
| Tboil | 375.05 ± 0.40 | K | NIST |
| Tboil | 375.05 ± 0.40 | K | NIST |
| Tc | 554.80 | K | Relay (1.0) Calculated Property |
| Tfus | 208.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.383 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.27; 258.48] | J/mol×K | [391.87; 577.18] |
|
| Cp,gas | 197.27 | J/mol×K | 391.87 | Joback Calculated Property |
| Cp,gas | 208.78 | J/mol×K | 422.75 | Joback Calculated Property |
| Cp,gas | 219.76 | J/mol×K | 453.64 | Joback Calculated Property |
| Cp,gas | 230.20 | J/mol×K | 484.52 | Joback Calculated Property |
| Cp,gas | 240.12 | J/mol×K | 515.41 | Joback Calculated Property |
| Cp,gas | 249.54 | J/mol×K | 546.29 | Joback Calculated Property |
| Cp,gas | 258.48 | J/mol×K | 577.18 | Joback Calculated Property |
| Cp,liquid | [223.00; 257.90] | J/mol×K | [297.00; 298.15] |
|
| Cp,liquid | 223.00 | J/mol×K | 297.00 | NIST |
| Cp,liquid | 257.90 | J/mol×K | 298.15 | NIST |
| η | [0.0002917; 0.0107477] | Pa×s | [202.13; 391.87] |
|
| η | 0.0107477 | Pa×s | 202.13 | Joback Calculated Property |
| η | 0.0039234 | Pa×s | 233.75 | Joback Calculated Property |
| η | 0.0018210 | Pa×s | 265.38 | Joback Calculated Property |
| η | 0.0009953 | Pa×s | 297.00 | Joback Calculated Property |
| η | 0.0006111 | Pa×s | 328.62 | Joback Calculated Property |
| η | 0.0004087 | Pa×s | 360.25 | Joback Calculated Property |
| η | 0.0002917 | Pa×s | 391.87 | Joback Calculated Property |
| ΔvapH | 35.20 | kJ/mol | 327.50 | NIST |
Similar Compounds
Find more compounds similar to Propanoic acid, 2,2-dimethyl-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K
- Joback Method
- McGowan Method
- NIST Webbook
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