- InChI
- InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
- InChI Key
- YOJAHJGBFDPSDI-UHFFFAOYSA-N
- Formula
- C8H7NO4
- SMILES
- COC(=O)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 181.15
- CAS
- 619-50-1
- Other Names
-
- 4-Nitrobenzoic acid methyl ester
- Benzoic acid, p-nitro-, methyl ester
- Methyl 4-nitrobenzoate
- Methyl ester of 4-Nitrobenzoic acid
- Methyl p-nitrobenzoate
- Methyl para-nitrobenzoate
- p-Nitrobenzoic acid methyl ester
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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 |
|---|---|---|---|
| PAff | 813.20 | kJ/mol | NIST |
| BasG | 782.30 | kJ/mol | NIST |
| EA | [1.46; 1.47] | eV |
|
| EA | 1.46 ± 0.09 | eV | NIST |
| EA | 1.47 ± 0.09 | eV | NIST |
| ΔfG° | -79.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -287.00 ± 11.00 | kJ/mol | NIST |
| ΔfH°liquid | -387.20 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 24.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.00 ± 10.00 | kJ/mol | NIST |
| IE | 9.70 | eV | NIST |
| log10WS | -3.04 | Aq. Sol... | |
| logPoct/wat | 1.381 | Crippen Calculated Property | |
| McVol | 124.680 | ml/mol | McGowan Calculated Property |
| Pc | 3848.31 | kPa | Joback Calculated Property |
| Inp | [1411.00; 1449.00] |
|
|
| Inp | 1432.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1449.00 | NIST | |
| Inp | 1440.00 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1423.00 | NIST | |
| Inp | 1445.00 | NIST | |
| I | [2250.00; 2314.00] |
|
|
| I | 2273.00 | NIST | |
| I | 2314.00 | NIST | |
| I | 2314.00 | NIST | |
| I | 2250.00 | NIST | |
| I | 2273.00 | NIST | |
| Tboil | 642.23 | K | Joback Calculated Property |
| Tc | 889.97 | K | Joback Calculated Property |
| Tfus | 368.82 | K | Aq. Sol... |
| Vc | 0.481 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [298.26; 349.99] | J/mol×K | [642.23; 889.97] |
|
| Cp,gas | 298.26 | J/mol×K | 642.23 | Joback Calculated Property |
| Cp,gas | 308.88 | J/mol×K | 683.52 | Joback Calculated Property |
| Cp,gas | 318.68 | J/mol×K | 724.81 | Joback Calculated Property |
| Cp,gas | 327.67 | J/mol×K | 766.10 | Joback Calculated Property |
| Cp,gas | 335.88 | J/mol×K | 807.39 | Joback Calculated Property |
| Cp,gas | 343.31 | J/mol×K | 848.68 | Joback Calculated Property |
| Cp,gas | 349.99 | J/mol×K | 889.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, methyl ester.
Sources
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