- InChI
- InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
- InChI Key
- STIDRZRESMTQBD-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- Cc1cc(C)c(C)c(C(=O)O)c1C
- Molecular Weight1
- 178.23
- CAS
- 2604-45-7
- Other Names
-
- Benzoic acid, 2,3,5,6-tetramethyl-
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation 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).
- 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 | 0.7337 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5823.50 ± 1.00 | kJ/mol | NIST |
| ΔfH°gas | [-400.10; -400.00] | kJ/mol |
|
| ΔfH°gas | -400.10 ± 2.20 | kJ/mol | NIST |
| ΔfH°gas | -400.00 | kJ/mol | NIST |
| ΔfH°solid | [-506.20; -506.10] | kJ/mol |
|
| ΔfH°solid | -506.20 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -506.10 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 26.87 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [106.10; 106.10] | kJ/mol |
|
| ΔsubH° | 106.10 ± 0.80 | kJ/mol | NIST |
| ΔsubH° | 106.10 | kJ/mol | NIST |
| ΔsubH° | 106.10 ± 0.80 | kJ/mol | NIST |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.618 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Tboil | 554.15 | K | Relay (1.0) Calculated Property |
| Tc | 812.92 | K | Relay (1.0) Calculated Property |
| Tfus | 416.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.539 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 231.70 | J/mol×K | 298.15 | NIST |
| ΔsubH | 104.60 ± 0.80 | kJ/mol | 340.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [205.40; 466.92] | 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 | 2.07800e+01 | |||
| Coefficient B | 7.82780e-01 | |||
| Coefficient C | -4.10240e-04 | |||
| Coefficient D | 7.36000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 205.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 249.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 289.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 325.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 357.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 385.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 410.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 432.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 450.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 466.92 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006729; 0.0002252] | Pa×s | [450.83; 604.24] |
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 | -1.16149e+01 | |||
| Coefficient B | 1.94352e+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. | 450.83 | |||
| Temperature range, max. | 604.24 | |||
| η | 0.0006729 | Pa×s | 450.83 | Calculated Property |
| η | 0.0005751 | Pa×s | 467.88 | Calculated Property |
| η | 0.0004970 | Pa×s | 484.92 | Calculated Property |
| η | 0.0004337 | Pa×s | 501.97 | Calculated Property |
| η | 0.0003819 | Pa×s | 519.01 | Calculated Property |
| η | 0.0003391 | Pa×s | 536.06 | Calculated Property |
| η | 0.0003032 | Pa×s | 553.10 | Calculated Property |
| η | 0.0002730 | Pa×s | 570.15 | Calculated Property |
| η | 0.0002473 | Pa×s | 587.19 | Calculated Property |
| η | 0.0002252 | Pa×s | 604.24 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,5,6-Tetramethylbenzoic acid.
Sources
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