- InChI
- InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
- InChI Key
- PHWSCBWNPZDYRI-UHFFFAOYSA-N
- Formula
- C9H9NO4
- SMILES
- CCOC(=O)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 195.17
- CAS
- 99-77-4
- Other Names
-
- Benzoic acid, p-nitro-, ethyl ester
- p-Nitrobenzoic acid, ethyl ester
- Ethyl nitrobenzoate, para ester
- Ethyl p-nitrobenzoate
- Ethyl 4-nitrobenzoate
- 4-Nitrobenzoic acid ethyl ester
- Ethyl para-nitrobenzoate
- 4-(Ethoxycarbonyl)nitrobenzene
- NSC 6763
- 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).
- 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.
- I : 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 | 0.6345 | Relay (1.0) Calculated Property | |
| ΔfG° | -70.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -315.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.772 | Crippen Calculated Property | |
| McVol | 138.770 | ml/mol | McGowan Calculated Property |
| Pc | 3427.87 | kPa | Joback Calculated Property |
| Inp | [1491.00; 1527.00] |
|
|
| Inp | 1500.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1522.00 | NIST | |
| Inp | 1527.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1521.00 | NIST | |
| Inp | 1497.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1491.00 | NIST | |
| I | [2275.00; 2351.00] |
|
|
| I | 2298.00 | NIST | |
| I | 2334.00 | NIST | |
| I | 2343.00 | NIST | |
| I | 2307.00 | NIST | |
| I | 2326.00 | NIST | |
| I | 2351.00 | NIST | |
| I | 2280.00 | NIST | |
| I | 2275.00 | NIST | |
| I | 2280.00 | NIST | |
| Tboil | 557.76 | K | Relay (1.0) Calculated Property |
| Tc | 778.50 | K | Relay (1.0) Calculated Property |
| Tfus | 340.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.500 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [345.96; 401.99] | J/mol×K | [665.11; 907.46] |
|
| Cp,gas | 345.96 | J/mol×K | 665.11 | Joback Calculated Property |
| Cp,gas | 357.42 | J/mol×K | 705.50 | Joback Calculated Property |
| Cp,gas | 367.99 | J/mol×K | 745.89 | Joback Calculated Property |
| Cp,gas | 377.72 | J/mol×K | 786.28 | Joback Calculated Property |
| Cp,gas | 386.61 | J/mol×K | 826.67 | Joback Calculated Property |
| Cp,gas | 394.70 | J/mol×K | 867.07 | Joback Calculated Property |
| Cp,gas | 401.99 | J/mol×K | 907.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, ethyl ester.
Sources
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