- InChI
- InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key
- ZWLPBLYKEWSWPD-UHFFFAOYSA-N
- Formula
- C8H8O2
- SMILES
- Cc1ccccc1C(=O)O
- Molecular Weight1
- 136.15
- CAS
- 118-90-1
- Other Names
-
- 2-Methylbenzoic acid
- Orthotoluic acid
- o-Methylbenzoic acid
- o-Toluic acid
- o-Toluylic acid
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 |
|---|---|---|---|
| PAff | 838.80 | kJ/mol | NIST |
| BasG | 807.80 | kJ/mol | NIST |
| ΔcH°solid | [-3875.00; -3858.00] | kJ/mol |
|
| ΔcH°solid | -3874.90 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -3874.40 ± 4.60 | kJ/mol | NIST |
| ΔcH°solid | -3875.00 ± 0.75 | kJ/mol | NIST |
| ΔcH°solid | -3864.00 | kJ/mol | NIST |
| ΔcH°solid | -3858.00 | kJ/mol | NIST |
| ΔfG° | -146.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-331.20; -320.60] | kJ/mol |
|
| ΔfH°gas | -320.60 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | -320.60 | kJ/mol | NIST |
| ΔfH°gas | -331.20 | kJ/mol | NIST |
| ΔfH°solid | [-427.10; -416.50] | kJ/mol |
|
| ΔfH°solid | -416.50 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | -416.50 ± 0.92 | kJ/mol | NIST |
| ΔfH°solid | -427.10 ± 3.80 | kJ/mol | NIST |
| ΔfusH° | 15.81 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [95.90; 95.90] | kJ/mol |
|
| ΔsubH° | 95.90 ± 0.10 | kJ/mol | NIST |
| ΔsubH° | 95.90 ± 0.10 | kJ/mol | NIST |
| ΔsubH° | 95.90 | kJ/mol | NIST |
| ΔvapH° | 59.77 | kJ/mol | Joback Calculated Property |
| IE | [9.10; 9.40] | eV |
|
| IE | 9.10 | eV | NIST |
| IE | 9.40 | eV | NIST |
| log10WS | -2.06 | Aq. Sol... | |
| logPoct/wat | 1.693 | Crippen Calculated Property | |
| McVol | 107.260 | ml/mol | McGowan Calculated Property |
| Pc | 4356.87 | kPa | Joback Calculated Property |
| Tboil | 531.70 | K | NIST |
| Tc | 763.00 | K | Vapor-l... |
| Tfus | [376.50; 380.00] | K |
|
| Tfus | 377.63 | K | Aq. Sol... |
| Tfus | 380.00 ± 1.50 | K | NIST |
| Tfus | 376.50 ± 0.05 | K | NIST |
| Tfus | 377.65 ± 2.00 | K | NIST |
| Tfus | 376.90 ± 0.30 | K | NIST |
| Vc | 0.401 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [235.84; 283.75] | J/mol×K | [560.15; 767.50] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 240 250 260 270 280 600 650 700 750 | ||||
| Cp,gas | 235.84 | J/mol×K | 560.15 | Joback Calculated Property |
| Cp,gas | 245.16 | J/mol×K | 594.71 | Joback Calculated Property |
| Cp,gas | 253.91 | J/mol×K | 629.27 | Joback Calculated Property |
| Cp,gas | 262.13 | J/mol×K | 663.82 | Joback Calculated Property |
| Cp,gas | 269.83 | J/mol×K | 698.38 | Joback Calculated Property |
| Cp,gas | 277.03 | J/mol×K | 732.94 | Joback Calculated Property |
| Cp,gas | 283.75 | J/mol×K | 767.50 | Joback Calculated Property |
| Cp,solid | 174.90 | J/mol×K | 298.00 | NIST |
| η | [0.0001208; 0.0051891] | Pa×s | [329.61; 560.15] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 5.00e-3 400 500 | ||||
| η | 0.0051891 | Pa×s | 329.61 | Joback Calculated Property |
| η | 0.0019990 | Pa×s | 368.03 | Joback Calculated Property |
| η | 0.0009222 | Pa×s | 406.46 | Joback Calculated Property |
| η | 0.0004863 | Pa×s | 444.88 | Joback Calculated Property |
| η | 0.0002839 | Pa×s | 483.30 | Joback Calculated Property |
| η | 0.0001794 | Pa×s | 521.73 | Joback Calculated Property |
| η | 0.0001208 | Pa×s | 560.15 | Joback Calculated Property |
| ΔfusH | [20.17; 20.17] | kJ/mol | [376.90; 376.90] |
|
| ΔfusH | 20.17 | kJ/mol | 376.90 | NIST |
| ΔfusH | 20.17 | kJ/mol | 376.90 | NIST |
| ΔfusH | 20.17 | kJ/mol | 376.90 | NIST |
| Psub | [2.80e-03; 0.13] | kPa | [331.20; 373.00] |
|
|
T(K) Sublimation pressure (kPa) 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 340 350 360 370 | ||||
| Psub | 2.80e-03 | kPa | 331.20 | Benzoic... |
| Psub | 4.21e-03 | kPa | 335.20 | Benzoic... |
| Psub | 7.67e-03 | kPa | 341.20 | Benzoic... |
| Psub | 0.01 | kPa | 345.20 | Benzoic... |
| Psub | 0.02 | kPa | 348.20 | Benzoic... |
| Psub | 0.02 | kPa | 351.20 | Benzoic... |
| Psub | 0.03 | kPa | 355.40 | Benzoic... |
| Psub | 0.04 | kPa | 358.60 | Benzoic... |
| Psub | 0.04 | kPa | 358.70 | Benzoic... |
| Psub | 0.05 | kPa | 361.20 | Benzoic... |
| Psub | 0.07 | kPa | 364.20 | Benzoic... |
| Psub | 0.08 | kPa | 367.40 | Benzoic... |
| Psub | 0.13 | kPa | 373.00 | Benzoic... |
| ΔfusS | 53.50 | J/mol×K | 376.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.24; 202.63] | kPa | [376.85; 561.58] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54533e+01 | |||
| Coefficient B | -4.69014e+03 | |||
| Coefficient C | -9.91310e+01 | |||
| Temperature range, min. | 376.85 | |||
| Temperature range, max. | 561.58 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500 550 | ||||
| Pvap | 0.24 | kPa | 376.85 | Calculated Property |
| Pvap | 0.76 | kPa | 397.38 | Calculated Property |
| Pvap | 2.10 | kPa | 417.90 | Calculated Property |
| Pvap | 5.10 | kPa | 438.43 | Calculated Property |
| Pvap | 11.23 | kPa | 458.95 | Calculated Property |
| Pvap | 22.69 | kPa | 479.48 | Calculated Property |
| Pvap | 42.67 | kPa | 500.00 | Calculated Property |
| Pvap | 75.44 | kPa | 520.53 | Calculated Property |
| Pvap | 126.51 | kPa | 541.05 | Calculated Property |
| Pvap | 202.63 | kPa | 561.58 | Calculated Property |
| Pvap | [0.24; 3834.56] | kPa | [376.85; 751.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.31614e+02 | |||
| Coefficient B | -1.40488e+04 | |||
| Coefficient C | -1.62792e+01 | |||
| Coefficient D | 5.55990e-06 | |||
| Temperature range, min. | 376.85 | |||
| Temperature range, max. | 751.00 | |||
|
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 4000 400 500 600 700 | ||||
| Pvap | 0.24 | kPa | 376.85 | Calculated Property |
| Pvap | 2.10 | kPa | 418.42 | Calculated Property |
| Pvap | 11.45 | kPa | 459.99 | Calculated Property |
| Pvap | 43.95 | kPa | 501.57 | Calculated Property |
| Pvap | 130.60 | kPa | 543.14 | Calculated Property |
| Pvap | 320.94 | kPa | 584.71 | Calculated Property |
| Pvap | 683.97 | kPa | 626.28 | Calculated Property |
| Pvap | 1309.13 | kPa | 667.86 | Calculated Property |
| Pvap | 2310.21 | kPa | 709.43 | Calculated Property |
| Pvap | 3834.56 | kPa | 751.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methyl-.
Mixtures
- Benzoic acid, 2-methyl- + Acetic acid + Water
- Benzoic acid, 2-methyl- + Acetic acid + o-Xylene
- Benzoic acid, 2-methyl- + Water
- Benzoic acid, 2-methyl- + o-Xylene
- Benzoic acid, 2-methyl- + Acetic acid
- Benzoic acid, 2-methyl- + 1-Octanol
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
- Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
- Solubilities of Phthalic Acid and o-Toluic Acid in Binary Acetic Acid + Water and Acetic Acid + o-Xylene Solvent Mixtures
- Solubilities of Benzoic Acid, p-Methylbenzoic Acid, m-Methylbenzoic Acid, o-Methylbenzoic Acid, p-Hydroxybenzoic Acid, and o-Nitrobenzoic Acid in 1-Octanol
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.