- InChI
- InChI=1S/C14H11NO4/c1-10-3-2-4-13(9-10)19-14(16)11-5-7-12(8-6-11)15(17)18/h2-9H,1H3
- InChI Key
- WIBCITOJDNRTAD-UHFFFAOYSA-N
- Formula
- C14H11NO4
- SMILES
-
Cc1cccc(OC(=O)c2ccc([N+](=O)[O
-])cc2)c1 - Molecular Weight1
- 257.24
- 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.
- 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 | 0.7333 | Relay (1.0) Calculated Property | |
| ΔfG° | 74.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -190.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.122 | Crippen Calculated Property | |
| McVol | 185.460 | ml/mol | McGowan Calculated Property |
| Pc | 2853.57 | kPa | Joback Calculated Property |
| Inp | 2109.00 | NIST | |
| Tboil | 621.98 | K | Relay (1.0) Calculated Property |
| Tc | 915.80 | K | Relay (1.0) Calculated Property |
| Tfus | 355.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [508.87; 563.48] | J/mol×K | [811.17; 1073.33] | 
|
| Cp,gas | 508.87 | J/mol×K | 811.17 | Joback Calculated Property |
| Cp,gas | 520.90 | J/mol×K | 854.86 | Joback Calculated Property |
| Cp,gas | 531.68 | J/mol×K | 898.56 | Joback Calculated Property |
| Cp,gas | 541.27 | J/mol×K | 942.25 | Joback Calculated Property |
| Cp,gas | 549.73 | J/mol×K | 985.95 | Joback Calculated Property |
| Cp,gas | 557.11 | J/mol×K | 1029.64 | Joback Calculated Property |
| Cp,gas | 563.48 | J/mol×K | 1073.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 3-methylphenyl ester.
Sources
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