- InChI
- InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
- InChI Key
- ZMCBYSBVJIMENC-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- CCOC(=O)c1cccc(N)c1
- Molecular Weight1
- 165.19
- CAS
- 582-33-2
- Other Names
-
- 3-(ethoxycarbonyl)aniline
- 3-carbethoxyaniline
- 3-ethoxycarbonylbenzeneamine
- Benzoic acid, m-amino-, ethyl ester
- ethyl 3-aminobenzoate
- ethyl m-aminobenzoate
- ethyl meta-aminobenzoate
- m-Aminobenzoic acid, ethyl ester
- m-ethoxycarbonylaniline
- meta-ethoxycarbonylaniline
- ω : Acentric Factor.
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Tboilr : Boiling point at reduced pressure (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 | 0.6068 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -312.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.446 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 3443.98 | kPa | Joback Calculated Property |
| Tboil | [567.00; 567.20] | K |
|
| Tboil | 567.20 | K | NIST |
| Tboil | 567.00 | K | NIST |
| Tc | 756.45 | K | Relay (1.0) Calculated Property |
| Tfus | 325.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.472 | 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 |
|---|---|---|---|---|
| ΔvapH | 83.18 | kJ/mol | 298.15 | Thermal and structural properties of ethyl 2- and 3-aminobenzoates: Experimental and computational approaches |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [417.00; 446.70] | K | [0.70; 1.70] |
|
| Tboilr | 417.00 | K | 0.70 | NIST |
| Tboilr | 446.70 | K | 1.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [178.41; 406.16] | 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 | 7.00100e+00 | |||
| Coefficient B | 7.27520e-01 | |||
| Coefficient C | -3.78760e-04 | |||
| Coefficient D | 5.04000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 178.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 255.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 316.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 341.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 362.71 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 380.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 394.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 406.16 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-amino-, ethyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermal and structural properties of ethyl 2- and 3-aminobenzoates: Experimental and computational approaches
- Joback Method
- McGowan Method
- NIST Webbook
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