- 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
- Other Names
-
- 2,4,6-(CH3)3-C6H2-COOCH3
- Methyl 2,4,6-trimethylbenzoate
- Methyl mesitoate
- Methyl «beta»-isodurilate
- ω : Acentric Factor.
- 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).
- 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 | 0.5588 | Relay (1.0) Calculated Property | |
| PAff | 866.30 | kJ/mol | NIST |
| BasG | 835.30 | kJ/mol | NIST |
| ΔfG° | -185.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -356.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.398 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Inp | [230.42; 1349.00] |
|
|
| Inp | 1349.00 | NIST | |
| Inp | 1311.00 | NIST | |
| Inp | 230.42 | NIST | |
| Inp | 1349.00 | NIST | |
| Tboil | 513.49 | K | Relay (1.0) Calculated Property |
| Tc | 739.67 | K | Relay (1.0) Calculated Property |
| Tfus | 277.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.546 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [341.35; 414.25] | J/mol×K | [551.12; 761.06] |
|
| Cp,gas | 341.35 | J/mol×K | 551.12 | Joback Calculated Property |
| Cp,gas | 355.24 | J/mol×K | 586.11 | Joback Calculated Property |
| Cp,gas | 368.43 | J/mol×K | 621.10 | Joback Calculated Property |
| Cp,gas | 380.93 | J/mol×K | 656.09 | Joback Calculated Property |
| Cp,gas | 392.73 | J/mol×K | 691.08 | Joback Calculated Property |
| Cp,gas | 403.83 | J/mol×K | 726.07 | Joback Calculated Property |
| Cp,gas | 414.25 | J/mol×K | 761.06 | Joback Calculated Property |
| η | [0.0001690; 0.0014033] | Pa×s | [320.04; 551.12] |
|
| η | 0.0014033 | Pa×s | 320.04 | Joback Calculated Property |
| η | 0.0008160 | Pa×s | 358.55 | Joback Calculated Property |
| η | 0.0005271 | Pa×s | 397.07 | Joback Calculated Property |
| η | 0.0003678 | Pa×s | 435.58 | Joback Calculated Property |
| η | 0.0002721 | Pa×s | 474.09 | Joback Calculated Property |
| η | 0.0002107 | Pa×s | 512.61 | Joback Calculated Property |
| η | 0.0001690 | Pa×s | 551.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,6-trimethyl-, methyl ester.
Sources
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