- InChI
- InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
- InChI Key
- XKFIFYROMAAUDL-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- Cc1ccc(C(=O)O)cc1N
- Molecular Weight1
- 151.16
- CAS
- 2458-12-0
- Other Names
-
- 3-Amino-p-toluic acid
- Benzoic acid, 3-amino-4-methyl-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7544 | Relay (1.0) Calculated Property | |
| ΔfG° | -89.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -333.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.62 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 119.40 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 100.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.275 | Crippen Calculated Property | |
| McVol | 117.240 | ml/mol | McGowan Calculated Property |
| Pc | 4608.87 | kPa | Joback Calculated Property |
| Tboil | 577.54 | K | Relay (1.0) Calculated Property |
| Tc | 832.82 | K | Relay (1.0) Calculated Property |
| Tfus | 494.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.410 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [284.29; 330.01] | J/mol×K | [637.66; 853.80] | 
|
| Cp,gas | 284.29 | J/mol×K | 637.66 | Joback Calculated Property |
| Cp,gas | 293.26 | J/mol×K | 673.68 | Joback Calculated Property |
| Cp,gas | 301.67 | J/mol×K | 709.71 | Joback Calculated Property |
| Cp,gas | 309.53 | J/mol×K | 745.73 | Joback Calculated Property |
| Cp,gas | 316.86 | J/mol×K | 781.76 | Joback Calculated Property |
| Cp,gas | 323.68 | J/mol×K | 817.78 | Joback Calculated Property |
| Cp,gas | 330.01 | J/mol×K | 853.80 | Joback Calculated Property |
| ΔfusH | 26.89 | kJ/mol | 438.80 | NIST |
| ΔsubH | 117.30 ± 0.90 | kJ/mol | 370.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Amino-4-methylbenzoic acid.
Sources
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