- InChI
- InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
- InChI Key
- ALYNCZNDIQEVRV-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- Nc1ccc(C(=O)O)cc1
- Molecular Weight1
- 137.14
- CAS
- 150-13-0
- Other Names
-
- benzoic acid, 4-amino-
- p-aminobenzoic acid
- ω : Acentric Factor.
- 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).
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ω | 0.7383 | Relay (1.0) Calculated Property | |
| PAff | 864.70 | kJ/mol | NIST |
| BasG | 832.30 | kJ/mol | NIST |
| ΔcH°solid | [-3427.00; -3342.00] | kJ/mol |
|
| ΔcH°solid | -3345.00 ± 1.50 | kJ/mol | NIST |
| ΔcH°solid | -3342.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -3427.00 | kJ/mol | NIST |
| ΔfG° | -166.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -293.90 ± 4.10 | kJ/mol | NIST |
| ΔfH°solid | [-413.00; -328.30] | kJ/mol |
|
| ΔfH°solid | -410.00 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -413.00 ± 0.40 | kJ/mol | NIST |
| ΔfH°solid | -328.30 | kJ/mol | NIST |
| ΔfusH° | 25.00 | kJ/mol | Solution thermodynamics of pyrazinamide, isoniazid, and p-aminobenzoic acid in buffers and octanol |
| ΔsubH° | [116.00; 116.10] | kJ/mol |
|
| ΔsubH° | 116.10 ± 3.70 | kJ/mol | NIST |
| ΔsubH° | 116.10 ± 3.70 | kJ/mol | NIST |
| ΔsubH° | 116.00 ± 3.70 | kJ/mol | NIST |
| ΔvapH° | 97.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.80; 8.40] | eV |
|
| IE | 8.30 | eV | NIST |
| IE | 7.80 | eV | NIST |
| IE | 8.40 ± 0.20 | eV | NIST |
| IE | 8.40 | eV | NIST |
| log10WS | [-1.37; -0.63] |
|
|
| log10WS | -0.63 | Aq. Solubility Prediction | |
| log10WS | -1.37 | Rytting (2005) | |
| logPoct/wat | 0.967 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| Pc | 4903.92 | kPa | Joback Calculated Property |
| Inp | 1547.00 | NIST | |
| Tboil | 581.04 | K | Relay (1.0) Calculated Property |
| Tc | 832.14 | K | Relay (1.0) Calculated Property |
| Tfus | [461.40; 461.68] | K |
|
| Tfus | 461.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 461.68 | K | Aq. Solubility Prediction |
| Tfus | 461.40 ± 0.60 | K | NIST |
| Tfus | 461.40 ± 0.60 | K | NIST |
| Vc | 0.358 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [177.80; 187.40] | J/mol×K | [298.00; 323.00] |
|
| Cp,solid | 177.80 | J/mol×K | 298.00 | NIST |
| Cp,solid | 187.40 | J/mol×K | 323.00 | NIST |
| ΔfusH | [20.92; 24.50] | kJ/mol | [458.70; 461.40] |
|
| ΔfusH | 22.62 | kJ/mol | 458.70 | NIST |
| ΔfusH | 24.50 | kJ/mol | 459.20 | NIST |
| ΔfusH | 20.92 | kJ/mol | 461.40 | NIST |
| ΔfusH | 20.92 | kJ/mol | 461.40 | NIST |
| ΔfusH | 20.92 | kJ/mol | 461.40 | NIST |
| ΔfusH | 20.92 | kJ/mol | 461.40 | NIST |
| ΔsubH | [112.00; 114.00] | kJ/mol | [373.00; 378.00] |
|
| ΔsubH | 112.00 ± 1.00 | kJ/mol | 373.00 | NIST |
| ΔsubH | 114.00 ± 3.50 | kJ/mol | 378.00 | NIST |
| ΔfusS | [45.30; 45.30] | J/mol×K | [461.40; 461.40] |
|
| ΔfusS | 45.30 | J/mol×K | 461.40 | NIST |
| ΔfusS | 45.30 | J/mol×K | 461.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [133.27; 305.65] | 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 | -1.19900e+01 | |||
| Coefficient B | 6.43100e-01 | |||
| Coefficient C | -4.37160e-04 | |||
| Coefficient D | 1.11700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 133.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 165.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 194.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 218.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 239.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 257.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 272.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 305.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-aminobenzoic acid.
Mixtures
- 1-Octanol + 4-aminobenzoic acid
- Carbon dioxide + 4-aminobenzoic acid
- Carbon dioxide + 1,2-Benzenedicarboxylic acid + 4-aminobenzoic acid
- Carbon dioxide + Benzoic acid, 2-hydroxy-5-sulfo- + 4-aminobenzoic acid
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
- Solubility of mixed solids in supercritical carbon dioxide
- Solution thermodynamics of pyrazinamide, isoniazid, and p-aminobenzoic acid in buffers and octanol
- Mixed Solubilities of 5-Sulfosalicylic Acid and p-Aminobenzoic Acid in Supercritical Carbon Dioxide
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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