- 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).
- 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 |
Cheméo can also estimate Normal melting (fusion) point, 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,gas | [422.63; 489.78] | J/mol×K | [671.25; 888.19] |
|
| Cp,gas | 422.63 | J/mol×K | 671.25 | Joback Calculated Property |
| Cp,gas | 435.53 | J/mol×K | 707.41 | Joback Calculated Property |
| Cp,gas | 447.71 | J/mol×K | 743.56 | Joback Calculated Property |
| Cp,gas | 459.22 | J/mol×K | 779.72 | Joback Calculated Property |
| Cp,gas | 470.05 | J/mol×K | 815.88 | Joback Calculated Property |
| Cp,gas | 480.23 | J/mol×K | 852.04 | Joback Calculated Property |
| Cp,gas | 489.78 | J/mol×K | 888.19 | Joback Calculated Property |
| Cp,solid | 249.90 | J/mol×K | 298.15 | NIST |
| η | [0.0001691; 0.0005763] | Pa×s | [474.62; 671.25] |
|
| η | 0.0005763 | Pa×s | 474.62 | Joback Calculated Property |
| η | 0.0004398 | Pa×s | 507.39 | Joback Calculated Property |
| η | 0.0003468 | Pa×s | 540.16 | Joback Calculated Property |
| η | 0.0002810 | Pa×s | 572.93 | Joback Calculated Property |
| η | 0.0002330 | Pa×s | 605.71 | Joback Calculated Property |
| η | 0.0001969 | Pa×s | 638.48 | Joback Calculated Property |
| η | 0.0001691 | Pa×s | 671.25 | Joback Calculated Property |
| ΔsubH | 111.50 ± 1.70 | kJ/mol | 355.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [368.97; 667.28] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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
- 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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