- 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-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- 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).
- 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).
- Pvap : Vapor 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 | 0.7462 | Relay (1.0) Calculated Property | |
| ΔfG° | -151.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -422.90 ± 2.90 | kJ/mol | NIST |
| ΔfH°solid | -536.30 ± 2.30 | kJ/mol | NIST |
| ΔfusH° | 24.62 | 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 |
| ΔvapH° | 94.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.927 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2605.74 | kPa | Joback Calculated Property |
| Tboil | 559.33 | K | Relay (1.0) Calculated Property |
| Tc | 827.61 | K | Relay (1.0) Calculated Property |
| Tfus | 502.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.583 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [419.94; 482.57] | J/mol×K | [671.59; 871.10] |
|
| Cp,gas | 419.94 | J/mol×K | 671.59 | Joback Calculated Property |
| Cp,gas | 431.82 | J/mol×K | 704.84 | Joback Calculated Property |
| Cp,gas | 443.12 | J/mol×K | 738.09 | Joback Calculated Property |
| Cp,gas | 453.84 | J/mol×K | 771.35 | Joback Calculated Property |
| Cp,gas | 463.98 | J/mol×K | 804.60 | Joback Calculated Property |
| Cp,gas | 473.56 | J/mol×K | 837.85 | Joback Calculated Property |
| Cp,gas | 482.57 | J/mol×K | 871.10 | Joback Calculated Property |
| Cp,solid | 249.90 | J/mol×K | 298.15 | NIST |
| η | [0.0000593; 0.0009312] | Pa×s | [424.77; 671.59] |
|
| η | 0.0009312 | Pa×s | 424.77 | Joback Calculated Property |
| η | 0.0004805 | Pa×s | 465.91 | Joback Calculated Property |
| η | 0.0002760 | Pa×s | 507.04 | Joback Calculated Property |
| η | 0.0001723 | Pa×s | 548.18 | Joback Calculated Property |
| η | 0.0001149 | Pa×s | 589.32 | Joback Calculated Property |
| η | 0.0000808 | Pa×s | 630.45 | Joback Calculated Property |
| η | 0.0000593 | Pa×s | 671.59 | 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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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