- InChI
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
- InChI Key
- OPVAJFQBSDUNQA-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- Cc1ccc(C(=O)O)cc1C
- Molecular Weight1
- 150.17
- CAS
- 619-04-5
- Other Names
-
- 1-Carboxy-3,4-dimethylbenzene
- 3,4-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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | [-4502.00; -4501.90] | kJ/mol |
|
| ΔcH°solid | -4501.90 ± 0.50 | kJ/mol | NIST |
| ΔcH°solid | -4502.00 ± 1.00 | kJ/mol | NIST |
| ΔfG° | -147.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-362.40; -362.40] | kJ/mol |
|
| ΔfH°gas | -362.40 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | -362.40 | kJ/mol | NIST |
| ΔfH°solid | [-468.80; -468.80] | kJ/mol |
|
| ΔfH°solid | -468.80 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -468.80 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 18.02 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [106.40; 106.40] | kJ/mol |
|
| ΔsubH° | 106.40 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 106.40 | kJ/mol | NIST |
| ΔvapH° | 62.65 | kJ/mol | Joback Calculated Property |
| 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 |
| Inp | 1387.00 | NIST | |
| I | 2447.00 | NIST | |
| Tboil | 588.01 | K | Joback Calculated Property |
| Tc | 793.17 | K | Joback Calculated Property |
| Tfus | [435.65; 437.00] | K |
|
| Tfus | 437.00 ± 3.00 | K | NIST |
| Tfus | 435.65 ± 2.00 | K | NIST |
| 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 | 199.70 | 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [401.93; 580.46] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41709e+01 | |||
| Coefficient B | -4.37093e+03 | |||
| Coefficient C | -8.71000e+01 | |||
| Temperature range, min. | 401.93 | |||
| Temperature range, max. | 580.46 | |||
| Pvap | 1.33 | kPa | 401.93 | Calculated Property |
| Pvap | 3.04 | kPa | 421.77 | Calculated Property |
| Pvap | 6.30 | kPa | 441.60 | Calculated Property |
| Pvap | 12.12 | kPa | 461.44 | Calculated Property |
| Pvap | 21.81 | kPa | 481.28 | Calculated Property |
| Pvap | 37.09 | kPa | 501.11 | Calculated Property |
| Pvap | 60.11 | kPa | 520.95 | Calculated Property |
| Pvap | 93.38 | kPa | 540.79 | Calculated Property |
| Pvap | 139.81 | kPa | 560.62 | Calculated Property |
| Pvap | 202.64 | kPa | 580.46 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,4-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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