- InChI
- InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
- InChI Key
- FFFIRKXTFQCCKJ-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- Cc1cc(C)c(C(=O)O)c(C)c1
- Molecular Weight1
- 164.20
- CAS
- 480-63-7
- Other Names
-
- 2,4,6-Trimethylbenzoic acid
- Mesitoic acid
- «beta»-Isodurylic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- 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 | 0.7178 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5172.34 ± 0.92 | kJ/mol | NIST |
| ΔfG° | -227.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.20 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -477.80 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 24.67 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [103.60; 103.60] | kJ/mol |
|
| ΔsubH° | 103.60 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 103.60 | kJ/mol | NIST |
| ΔsubH° | 103.60 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 82.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.310 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 3076.16 | kPa | Joback Calculated Property |
| Tboil | 544.21 | K | Relay (1.0) Calculated Property |
| Tc | 790.56 | K | Relay (1.0) Calculated Property |
| Tfus | 375.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.490 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [327.33; 387.69] | J/mol×K | [615.53; 838.43] |
|
| Cp,gas | 327.33 | J/mol×K | 615.53 | Joback Calculated Property |
| Cp,gas | 339.05 | J/mol×K | 652.68 | Joback Calculated Property |
| Cp,gas | 350.07 | J/mol×K | 689.83 | Joback Calculated Property |
| Cp,gas | 360.41 | J/mol×K | 726.98 | Joback Calculated Property |
| Cp,gas | 370.11 | J/mol×K | 764.13 | Joback Calculated Property |
| Cp,gas | 379.20 | J/mol×K | 801.28 | Joback Calculated Property |
| Cp,gas | 387.69 | J/mol×K | 838.43 | Joback Calculated Property |
| η | [0.0002026; 0.0007918] | Pa×s | [427.04; 615.53] |
|
| η | 0.0007918 | Pa×s | 427.04 | Joback Calculated Property |
| η | 0.0005837 | Pa×s | 458.45 | Joback Calculated Property |
| η | 0.0004474 | Pa×s | 489.87 | Joback Calculated Property |
| η | 0.0003541 | Pa×s | 521.28 | Joback Calculated Property |
| η | 0.0002878 | Pa×s | 552.70 | Joback Calculated Property |
| η | 0.0002392 | Pa×s | 584.12 | Joback Calculated Property |
| η | 0.0002026 | Pa×s | 615.53 | Joback Calculated Property |
| ΔsubH | 102.50 ± 0.30 | kJ/mol | 328.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [407.64; 601.40] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.35861e+01 | |||
| Coefficient B | -4.24418e+03 | |||
| Coefficient C | -8.84900e+01 | |||
| Temperature range, min. | 407.64 | |||
| Temperature range, max. | 601.40 | |||
| Pvap | 1.33 | kPa | 407.64 | Calculated Property |
| Pvap | 3.09 | kPa | 429.17 | Calculated Property |
| Pvap | 6.48 | kPa | 450.70 | Calculated Property |
| Pvap | 12.50 | kPa | 472.23 | Calculated Property |
| Pvap | 22.50 | kPa | 493.76 | Calculated Property |
| Pvap | 38.16 | kPa | 515.28 | Calculated Property |
| Pvap | 61.52 | kPa | 536.81 | Calculated Property |
| Pvap | 94.93 | kPa | 558.34 | Calculated Property |
| Pvap | 141.02 | kPa | 579.87 | Calculated Property |
| Pvap | 202.64 | kPa | 601.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,6-trimethyl-.
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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