- InChI
- InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
- InChI Key
- LZXXNPOYQCLXRS-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- COC(=O)c1ccc(N)cc1
- Molecular Weight1
- 151.16
- CAS
- 619-45-4
- Other Names
-
- 4-(Carbomethoxy)aniline
- 4-(Methoxycarbonyl)aniline
- 4-Aminobenzoic acid methyl ester
- 4-aminobenzoic acid, methyl ester
- Benzoic acid, p-amino-, methyl ester
- Methyl aniline-4-carboxylate
- Methyl ester of 4-aminobenzoic acid
- Methyl ester of p-aminobenzoic acid
- Methyl p-aminobenzoate
- NSC 3783
- methyl 4-aminobenzoate
- p-(Methoxycarbonyl)aniline
- p-Aminobenzoic acid methyl ester
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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.
- 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 | 0.5766 | Relay (1.0) Calculated Property | |
| PAff | 883.90 | kJ/mol | NIST |
| BasG | 853.00 | kJ/mol | NIST |
| ΔfH°gas | -276.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.90 | kJ/mol | Thermodynamic study of phase transitions in methyl esters of ortho-, meta-, and para-aminobenzoic acids |
| ΔvapH° | 77.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.70; 8.10] | eV |
|
| IE | 7.70 | eV | NIST |
| IE | 8.08 ± 0.01 | eV | NIST |
| IE | 8.10 | eV | NIST |
| log10WS | -1.20 | Aq. Solubility Prediction | |
| logPoct/wat | 1.055 | Crippen Calculated Property | |
| McVol | 117.240 | ml/mol | McGowan Calculated Property |
| Pc | 3867.48 | kPa | Joback Calculated Property |
| Inp | [1509.00; 1546.00] |
|
|
| Inp | 1529.00 | NIST | |
| Inp | 1509.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1546.00 | NIST | |
| Inp | 1509.00 | NIST | |
| Tboil | 549.91 | K | Relay (1.0) Calculated Property |
| Tc | 751.00 | K | Relay (1.0) Calculated Property |
| Tfus | [384.30; 385.70] | K |
|
| Tfus | 384.40 | K | Aq. Solubility Prediction |
| Tfus | 384.30 ± 0.50 | K | NIST |
| Tfus | 385.10 ± 0.50 | K | NIST |
| Tfus | 385.70 ± 0.50 | K | NIST |
| Tfus | 385.00 ± 1.00 | K | NIST |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [22.55; 22.55] | kJ/mol | [385.10; 385.10] |
|
| ΔfusH | 22.55 | kJ/mol | 385.10 | NIST |
| ΔfusH | 22.55 | kJ/mol | 385.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.20; 354.57] | 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 | 7.91000e+00 | |||
| Coefficient B | 6.32520e-01 | |||
| Coefficient C | -3.24360e-04 | |||
| Coefficient D | 3.85000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 224.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 277.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 299.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 317.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 345.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 354.57 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-amino-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Thermodynamic study of phase transitions in methyl esters of ortho-, meta-, and para-aminobenzoic acids
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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