- 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [205.57; 467.29] | 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 | 2.72900e+01 | |||
| Coefficient B | 7.36680e-01 | |||
| Coefficient C | -3.10080e-04 | |||
| Coefficient D | 1.34000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 205.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 249.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 289.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 326.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 359.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 388.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 413.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 434.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 452.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 467.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014033; 0.0001870] | Pa×s | [320.04; 532.74] |
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 | -1.16169e+01 | |||
| Coefficient B | 1.61556e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 320.04 | |||
| Temperature range, max. | 532.74 | |||
| η | 0.0014033 | Pa×s | 320.04 | Calculated Property |
| η | 0.0009917 | Pa×s | 343.67 | Calculated Property |
| η | 0.0007329 | Pa×s | 367.31 | Calculated Property |
| η | 0.0005618 | Pa×s | 390.94 | Calculated Property |
| η | 0.0004439 | Pa×s | 414.57 | Calculated Property |
| η | 0.0003597 | Pa×s | 438.21 | Calculated Property |
| η | 0.0002979 | Pa×s | 461.84 | Calculated Property |
| η | 0.0002512 | Pa×s | 485.48 | Calculated Property |
| η | 0.0002153 | Pa×s | 509.11 | Calculated Property |
| η | 0.0001870 | Pa×s | 532.74 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,6-trimethyl-, methyl ester.
Sources
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