- InChI
- InChI=1S/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14)
- InChI Key
- MNLKGWIYXCKWBU-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- Cc1c(C)c(C)c(C(=O)O)c(C)c1C
- Molecular Weight1
- 192.25
- CAS
- 2243-32-5
- Other Names
-
- Benzoic acid, pentamethyl-
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -422.90 ± 2.90 | kJ/mol | NIST |
| ΔfH°solid | -536.30 ± 2.30 | kJ/mol | NIST |
| ΔfusH° | 29.08 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [113.40; 113.40] | kJ/mol |
|
| ΔsubH° | 113.40 ± 1.80 | kJ/mol | NIST |
| ΔsubH° | 113.40 | kJ/mol | NIST |
| ΔsubH° | 113.40 ± 1.80 | kJ/mol | NIST |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.927 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Tboil | 559.33 | K | Relay (1.0) Calculated Property |
| Tfus | 483.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 | 249.90 | J/mol×K | 298.15 | NIST |
| ΔsubH | 111.50 ± 1.70 | kJ/mol | 355.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.17; 515.47] | 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 | 3.41700e+01 | |||
| Coefficient B | 8.18300e-01 | |||
| Coefficient C | -3.97600e-04 | |||
| Coefficient D | 6.06000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 229.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 276.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 319.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 358.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 393.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 424.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 452.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 476.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 497.48 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 515.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005330; 0.0002141] | Pa×s | [483.65; 621.74] |
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 | -1.16442e+01 | |||
| Coefficient B | 1.98642e+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. | 483.65 | |||
| Temperature range, max. | 621.74 | |||
| η | 0.0005330 | Pa×s | 483.65 | Calculated Property |
| η | 0.0004698 | Pa×s | 498.99 | Calculated Property |
| η | 0.0004172 | Pa×s | 514.34 | Calculated Property |
| η | 0.0003730 | Pa×s | 529.68 | Calculated Property |
| η | 0.0003356 | Pa×s | 545.02 | Calculated Property |
| η | 0.0003038 | Pa×s | 560.36 | Calculated Property |
| η | 0.0002764 | Pa×s | 575.71 | Calculated Property |
| η | 0.0002527 | Pa×s | 591.05 | Calculated Property |
| η | 0.0002321 | Pa×s | 606.39 | Calculated Property |
| η | 0.0002141 | Pa×s | 621.74 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [368.97; 667.28] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.00164e+01 | |||
| Coefficient B | -2.71791e+03 | |||
| Coefficient C | -8.96020e+01 | |||
| Temperature range, min. | 368.97 | |||
| Temperature range, max. | 667.28 | |||
| Pvap | 1.33 | kPa | 368.97 | Calculated Property |
| Pvap | 3.74 | kPa | 402.12 | Calculated Property |
| Pvap | 8.61 | kPa | 435.26 | Calculated Property |
| Pvap | 17.14 | kPa | 468.41 | Calculated Property |
| Pvap | 30.53 | kPa | 501.55 | Calculated Property |
| Pvap | 49.90 | kPa | 534.70 | Calculated Property |
| Pvap | 76.19 | kPa | 567.84 | Calculated Property |
| Pvap | 110.13 | kPa | 600.99 | Calculated Property |
| Pvap | 152.19 | kPa | 634.13 | Calculated Property |
| Pvap | 202.66 | kPa | 667.28 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentamethylbenzoic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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