- 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
- 4-methoxycarbonylnitrobenzene
- Benzoic acid, p-nitro-, methyl ester
- Methyl ester of 4-Nitrobenzoic acid
- methyl 4-nitrobenzoate
- methyl p-nitrobenzoate
- methyl para-nitrobenzoate
- p-Nitrobenzoic 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).
- EA : Electron affinity (eV).
- 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.
- Ip : 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 | 0.6033 | Relay (1.0) Calculated Property | |
| 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 |
| ΔfH°gas | -287.00 ± 11.00 | kJ/mol | NIST |
| ΔfH°liquid | -387.20 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 24.40 | kJ/mol | Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O |
| ΔvapH° | 100.00 ± 10.00 | kJ/mol | NIST |
| IE | 9.70 | eV | NIST |
| log10WS | -3.04 | Aq. Solubility Prediction | |
| logPoct/wat | 1.381 | Crippen Calculated Property | |
| McVol | 124.680 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | 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 | |
| Ip | [2250.00; 2314.00] |
|
|
| Ip | 2273.00 | NIST | |
| Ip | 2314.00 | NIST | |
| Ip | 2314.00 | NIST | |
| Ip | 2250.00 | NIST | |
| Ip | 2273.00 | NIST | |
| Tboil | 543.64 | K | Relay (1.0) Calculated Property |
| Tc | 782.19 | K | Relay (1.0) Calculated Property |
| Tfus | [368.82; 369.15] | K |
|
| Tfus | 369.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 368.82 | K | Aq. Solubility Prediction |
| Vc | 0.447 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.99; 364.83] | 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 | 6.91000e+00 | |||
| Coefficient B | 6.69980e-01 | |||
| Coefficient C | -3.59360e-04 | |||
| Coefficient D | 4.73000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 163.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 234.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 263.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 288.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 310.43 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 328.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 355.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 364.83 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, methyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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