- 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 4-aminobenzoate
- Methyl aniline-4-carboxylate
- Methyl ester of 4-aminobenzoic acid
- Methyl ester of p-aminobenzoic acid
- Methyl p-aminobenzoate
- NSC 3783
- 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).
- 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).
- 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 |
| ΔfG° | -48.21 | kJ/mol | Joback Calculated Property |
| 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° | 76.79 | 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 | 4072.51 | 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 | 750.18 | 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 | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.93; 322.15] | J/mol×K | [562.92; 793.64] |
|
| Cp,gas | 264.93 | J/mol×K | 562.92 | Joback Calculated Property |
| Cp,gas | 276.15 | J/mol×K | 601.37 | Joback Calculated Property |
| Cp,gas | 286.68 | J/mol×K | 639.83 | Joback Calculated Property |
| Cp,gas | 296.53 | J/mol×K | 678.28 | Joback Calculated Property |
| Cp,gas | 305.72 | J/mol×K | 716.73 | Joback Calculated Property |
| Cp,gas | 314.25 | J/mol×K | 755.19 | Joback Calculated Property |
| Cp,gas | 322.15 | J/mol×K | 793.64 | Joback Calculated Property |
| 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 |
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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