- InChI
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)
- InChI Key
- BKYWPNROPGQIFZ-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- Cc1ccc(C(=O)O)c(C)c1
- Molecular Weight1
- 150.18
- CAS
- 611-01-8
- Other Names
-
- 2,4-Dimethylbenzoic acid
- 4-Carboxy-1,3-dimethylbenzene
- ω : Acentric Factor.
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.6887 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -4512.32 ± 0.84 | kJ/mol | NIST |
| ΔfG° | -225.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-355.00; -355.00] | kJ/mol |
|
| ΔfH°gas | -355.00 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | -355.00 | kJ/mol | NIST |
| ΔfH°solid | [-458.50; -458.50] | kJ/mol |
|
| ΔfH°solid | -458.50 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -458.50 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 22.47 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [103.50; 103.50] | kJ/mol |
|
| ΔsubH° | 103.50 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 103.50 | kJ/mol | NIST |
| ΔsubH° | 103.50 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 84.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.002 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3493.01 | kPa | Joback Calculated Property |
| Tboil | 542.25 | K | Relay (1.0) Calculated Property |
| Tc | 779.51 | K | Relay (1.0) Calculated Property |
| Tfus | 380.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 192.20 | J/mol×K | 299.65 | NIST |
| ΔsubH | 102.70 ± 0.30 | kJ/mol | 321.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 540.20 | K | 96.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.87; 369.82] | 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 | -6.00000e+00 | |||
| Coefficient B | 7.11740e-01 | |||
| Coefficient C | -4.35520e-04 | |||
| Coefficient D | 9.96000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 229.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 258.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 284.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 307.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 326.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 357.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 369.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012361; 0.0002448] | Pa×s | [380.65; 569.66] |
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 | -1.15762e+01 | |||
| Coefficient B | 1.85772e+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. | 380.65 | |||
| Temperature range, max. | 569.66 | |||
| η | 0.0012361 | Pa×s | 380.65 | Calculated Property |
| η | 0.0009577 | Pa×s | 401.65 | Calculated Property |
| η | 0.0007611 | Pa×s | 422.65 | Calculated Property |
| η | 0.0006181 | Pa×s | 443.65 | Calculated Property |
| η | 0.0005115 | Pa×s | 464.66 | Calculated Property |
| η | 0.0004303 | Pa×s | 485.66 | Calculated Property |
| η | 0.0003672 | Pa×s | 506.66 | Calculated Property |
| η | 0.0003173 | Pa×s | 527.66 | Calculated Property |
| η | 0.0002773 | Pa×s | 548.66 | Calculated Property |
| η | 0.0002448 | Pa×s | 569.66 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [419.92; 569.45] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63425e+01 | |||
| Coefficient B | -5.27132e+03 | |||
| Coefficient C | -9.15900e+01 | |||
| Temperature range, min. | 419.92 | |||
| Temperature range, max. | 569.45 | |||
| Pvap | 1.33 | kPa | 419.92 | Calculated Property |
| Pvap | 2.89 | kPa | 436.53 | Calculated Property |
| Pvap | 5.83 | kPa | 453.15 | Calculated Property |
| Pvap | 11.06 | kPa | 469.76 | Calculated Property |
| Pvap | 19.89 | kPa | 486.38 | Calculated Property |
| Pvap | 34.11 | kPa | 502.99 | Calculated Property |
| Pvap | 56.08 | kPa | 519.61 | Calculated Property |
| Pvap | 88.86 | kPa | 536.22 | Calculated Property |
| Pvap | 136.19 | kPa | 552.84 | Calculated Property |
| Pvap | 202.64 | kPa | 569.45 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4-dimethyl-.
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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