- 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
-
- Pivalic acid, methyl ester
- Methyl pivalate
- Methyl trimethylacetate
- 2,2-Dimethylpropanoic acid methyl ester
- tert-C4H9COOCH3
- 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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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 |
|---|---|---|---|
| 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 |
| ΔfG° | -231.44 | kJ/mol | Joback Calculated Property |
| 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° | 6.67 | 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 | -0.95 | Crippen Calculated Property | |
| logPoct/wat | 1.205 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3345.11 | 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 |
| Tc | 599.15 | K | Joback Calculated Property |
| Tfus | 231.96 | K | Joback Calculated Property |
| Vc | 0.385 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [201.96; 261.33] | J/mol×K | [409.74; 599.15] |
|
| Cp,gas | 201.96 | J/mol×K | 409.74 | Joback Calculated Property |
| Cp,gas | 213.08 | J/mol×K | 441.31 | Joback Calculated Property |
| Cp,gas | 223.69 | J/mol×K | 472.88 | Joback Calculated Property |
| Cp,gas | 233.81 | J/mol×K | 504.44 | Joback Calculated Property |
| Cp,gas | 243.45 | J/mol×K | 536.01 | Joback Calculated Property |
| Cp,gas | 252.62 | J/mol×K | 567.58 | Joback Calculated Property |
| Cp,gas | 261.33 | J/mol×K | 599.15 | 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 | [0.0002947; 0.0047319] | Pa×s | [231.96; 409.74] |
|
| η | 0.0047319 | Pa×s | 231.96 | Joback Calculated Property |
| η | 0.0022923 | Pa×s | 261.59 | Joback Calculated Property |
| η | 0.0012870 | Pa×s | 291.22 | Joback Calculated Property |
| η | 0.0008038 | Pa×s | 320.85 | Joback Calculated Property |
| η | 0.0005436 | Pa×s | 350.48 | Joback Calculated Property |
| η | 0.0003908 | Pa×s | 380.11 | Joback Calculated Property |
| η | 0.0002947 | Pa×s | 409.74 | 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
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