- InChI
- InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
- InChI Key
- PXLABDTXHJPRRH-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- COC(=O)c1c(C)cc(C)cc1C
- Molecular Weight1
- 178.23
- CAS
- 2282-84-0
- Other Names
-
- Methyl «beta»-isodurilate
- Methyl mesitoate
- Methyl 2,4,6-trimethylbenzoate
- 2,4,6-(CH3)3-C6H2-COOCH3
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 | 866.30 | kJ/mol | NIST |
| BasG | 835.30 | kJ/mol | NIST |
| ΔfG° | -108.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -313.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.50 | kJ/mol | Joback Calculated Property |
| log10WS | -3.14 | Crippen Calculated Property | |
| logPoct/wat | 2.398 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2651.56 | kPa | Joback Calculated Property |
| Inp | [230.42; 1349.00] |
|
|
| Inp | 1349.00 | NIST | |
| Inp | 1311.00 | NIST | |
| Inp | 230.42 | NIST | |
| Tboil | 568.99 | K | Joback Calculated Property |
| Tc | 781.39 | K | Joback Calculated Property |
| Tfus | 349.87 | K | Joback Calculated Property |
| Vc | 0.568 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [345.39; 417.21] | J/mol×K | [568.99; 781.39] |
|
| Cp,gas | 345.39 | J/mol×K | 568.99 | Joback Calculated Property |
| Cp,gas | 359.01 | J/mol×K | 604.39 | Joback Calculated Property |
| Cp,gas | 371.96 | J/mol×K | 639.79 | Joback Calculated Property |
| Cp,gas | 384.25 | J/mol×K | 675.19 | Joback Calculated Property |
| Cp,gas | 395.89 | J/mol×K | 710.59 | Joback Calculated Property |
| Cp,gas | 406.88 | J/mol×K | 745.99 | Joback Calculated Property |
| Cp,gas | 417.21 | J/mol×K | 781.39 | Joback Calculated Property |
| η | [0.0001868; 0.0010802] | Pa×s | [349.87; 568.99] |
|
| η | 0.0010802 | Pa×s | 349.87 | Joback Calculated Property |
| η | 0.0007022 | Pa×s | 386.39 | Joback Calculated Property |
| η | 0.0004918 | Pa×s | 422.91 | Joback Calculated Property |
| η | 0.0003644 | Pa×s | 459.43 | Joback Calculated Property |
| η | 0.0002823 | Pa×s | 495.95 | Joback Calculated Property |
| η | 0.0002264 | Pa×s | 532.47 | Joback Calculated Property |
| η | 0.0001868 | Pa×s | 568.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,6-trimethyl-, methyl ester.
Sources
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