- InChI
- InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
- InChI Key
- QENJZWZWAWWESF-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- Cc1cc(C)c(C(=O)O)cc1C
- Molecular Weight1
- 164.20
- CAS
- 528-90-5
- Other Names
-
- 2,4,5-Trimethylbenzoic acid
- Durylic 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7217 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5154.50 ± 1.30 | kJ/mol | NIST |
| ΔfG° | -227.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -386.20 ± 2.10 | kJ/mol | NIST |
| ΔfH°solid | -495.80 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 24.67 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [109.60; 109.60] | kJ/mol |
|
| ΔsubH° | 109.60 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 109.60 | kJ/mol | NIST |
| ΔsubH° | 109.60 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 89.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.90 | 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 | 550.34 | K | Relay (1.0) Calculated Property |
| Tc | 799.17 | K | Relay (1.0) Calculated Property |
| Tfus | 425.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 108.30 ± 0.50 | kJ/mol | 335.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.64; 418.37] | 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 | 7.39000e+00 | |||
| Coefficient B | 7.47260e-01 | |||
| Coefficient C | -4.22880e-04 | |||
| Coefficient D | 8.66000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 292.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 320.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 346.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 387.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 404.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 418.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008034; 0.0002356] | Pa×s | [425.65; 586.90] |
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 | -1.15919e+01 | |||
| Coefficient B | 1.90062e+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. | 425.65 | |||
| Temperature range, max. | 586.90 | |||
| η | 0.0008034 | Pa×s | 425.65 | Calculated Property |
| η | 0.0006708 | Pa×s | 443.57 | Calculated Property |
| η | 0.0005680 | Pa×s | 461.48 | Calculated Property |
| η | 0.0004870 | Pa×s | 479.40 | Calculated Property |
| η | 0.0004222 | Pa×s | 497.32 | Calculated Property |
| η | 0.0003696 | Pa×s | 515.23 | Calculated Property |
| η | 0.0003265 | Pa×s | 533.15 | Calculated Property |
| η | 0.0002908 | Pa×s | 551.06 | Calculated Property |
| η | 0.0002609 | Pa×s | 568.98 | Calculated Property |
| η | 0.0002356 | Pa×s | 586.90 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [408.22; 601.16] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.36366e+01 | |||
| Coefficient B | -4.26807e+03 | |||
| Coefficient C | -8.84900e+01 | |||
| Temperature range, min. | 408.22 | |||
| Temperature range, max. | 601.16 | |||
| Pvap | 1.33 | kPa | 408.22 | Calculated Property |
| Pvap | 3.08 | kPa | 429.66 | Calculated Property |
| Pvap | 6.46 | kPa | 451.10 | Calculated Property |
| Pvap | 12.47 | kPa | 472.53 | Calculated Property |
| Pvap | 22.44 | kPa | 493.97 | Calculated Property |
| Pvap | 38.06 | kPa | 515.41 | Calculated Property |
| Pvap | 61.39 | kPa | 536.85 | Calculated Property |
| Pvap | 94.78 | kPa | 558.28 | Calculated Property |
| Pvap | 140.90 | kPa | 579.72 | Calculated Property |
| Pvap | 202.63 | kPa | 601.16 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,5-trimethyl-.
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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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