- InChI
- InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
- InChI Key
- HCBHQDKBSKYGCK-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- Cc1cccc(C)c1C(=O)O
- Molecular Weight1
- 150.17
- CAS
- 632-46-2
- Other Names
-
- 2,6-Dimethylbenzoic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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 |
|---|---|---|---|
| ΔcH°solid | -4530.10 ± 0.79 | kJ/mol | NIST |
| ΔfG° | -147.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-341.60; -341.60] | kJ/mol |
|
| ΔfH°gas | -341.60 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | -341.60 | kJ/mol | NIST |
| ΔfH°solid | [-440.70; -440.70] | kJ/mol |
|
| ΔfH°solid | -440.70 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -440.70 ± 0.96 | kJ/mol | NIST |
| ΔfusH° | 18.02 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.10; 106.40] | kJ/mol |
|
| ΔsubH° | 99.10 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 99.10 | kJ/mol | NIST |
| ΔsubH° | 99.10 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 106.40 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 62.65 | kJ/mol | Joback Calculated Property |
| IE | 8.90 | eV | NIST |
| log10WS | -2.48 | Crippen Calculated Property | |
| logPoct/wat | 2.002 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3782.33 | kPa | Joback Calculated Property |
| Tboil | 588.01 | K | Joback Calculated Property |
| Tc | 793.17 | K | Joback Calculated Property |
| Tfus | 353.40 | K | Joback Calculated Property |
| Vc | 0.457 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [279.40; 331.47] | J/mol×K | [588.01; 793.17] |
|
| Cp,gas | 279.40 | J/mol×K | 588.01 | Joback Calculated Property |
| Cp,gas | 289.42 | J/mol×K | 622.20 | Joback Calculated Property |
| Cp,gas | 298.88 | J/mol×K | 656.40 | Joback Calculated Property |
| Cp,gas | 307.80 | J/mol×K | 690.59 | Joback Calculated Property |
| Cp,gas | 316.19 | J/mol×K | 724.78 | Joback Calculated Property |
| Cp,gas | 324.08 | J/mol×K | 758.97 | Joback Calculated Property |
| Cp,gas | 331.47 | J/mol×K | 793.17 | Joback Calculated Property |
| Cp,solid | 204.20 | J/mol×K | 299.65 | NIST |
| η | [0.0001000; 0.0031453] | Pa×s | [353.40; 588.01] |
|
| η | 0.0031453 | Pa×s | 353.40 | Joback Calculated Property |
| η | 0.0013296 | Pa×s | 392.50 | Joback Calculated Property |
| η | 0.0006569 | Pa×s | 431.60 | Joback Calculated Property |
| η | 0.0003649 | Pa×s | 470.70 | Joback Calculated Property |
| η | 0.0002218 | Pa×s | 509.81 | Joback Calculated Property |
| η | 0.0001448 | Pa×s | 548.91 | Joback Calculated Property |
| η | 0.0001000 | Pa×s | 588.01 | Joback Calculated Property |
| ΔsubH | [98.20; 104.50] | kJ/mol | [316.50; 336.00] |
|
| ΔsubH | 98.20 ± 0.20 | kJ/mol | 316.50 | NIST |
| ΔsubH | 104.50 ± 0.30 | kJ/mol | 336.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.18; 202.67] | kPa | [389.15; 572.29] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.66357e+01 | |||
| Coefficient B | -5.42303e+03 | |||
| Coefficient C | -9.33970e+01 | |||
| Temperature range, min. | 389.15 | |||
| Temperature range, max. | 572.29 | |||
| Pvap | 0.18 | kPa | 389.15 | Calculated Property |
| Pvap | 0.59 | kPa | 409.50 | Calculated Property |
| Pvap | 1.68 | kPa | 429.85 | Calculated Property |
| Pvap | 4.21 | kPa | 450.20 | Calculated Property |
| Pvap | 9.55 | kPa | 470.55 | Calculated Property |
| Pvap | 19.94 | kPa | 490.89 | Calculated Property |
| Pvap | 38.75 | kPa | 511.24 | Calculated Property |
| Pvap | 70.80 | kPa | 531.59 | Calculated Property |
| Pvap | 122.61 | kPa | 551.94 | Calculated Property |
| Pvap | 202.67 | kPa | 572.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,6-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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