- InChI
- InChI=1S/C14H11NO5/c1-19-12-6-8-13(9-7-12)20-14(16)10-2-4-11(5-3-10)15(17)18/h2-9H,1H3
- InChI Key
- RUPXYSFECLCNRL-UHFFFAOYSA-N
- Formula
- C14H11NO5
- SMILES
-
COc1ccc(OC(=O)c2ccc([N+](=O)[O
-])cc2)cc1 - Molecular Weight1
- 273.24
- 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 | 0.7955 | Relay (1.0) Calculated Property | |
| ΔfG° | -30.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -301.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.823 | Crippen Calculated Property | |
| McVol | 191.330 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | [2305.00; 2305.00] |
|
|
| Inp | 2305.00 | NIST | |
| Inp | 2305.00 | NIST | |
| Tboil | 638.68 | K | Relay (1.0) Calculated Property |
| Tc | 923.18 | K | Relay (1.0) Calculated Property |
| Tfus | 380.58 | K | Relay (1.0) Calculated Property |
| Vc | 0.686 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [533.41; 583.33] | J/mol×K | [833.59; 1091.42] |
|
| Cp,gas | 533.41 | J/mol×K | 833.59 | Joback Calculated Property |
| Cp,gas | 544.88 | J/mol×K | 876.56 | Joback Calculated Property |
| Cp,gas | 555.06 | J/mol×K | 919.53 | Joback Calculated Property |
| Cp,gas | 563.97 | J/mol×K | 962.50 | Joback Calculated Property |
| Cp,gas | 571.63 | J/mol×K | 1005.48 | Joback Calculated Property |
| Cp,gas | 578.07 | J/mol×K | 1048.45 | Joback Calculated Property |
| Cp,gas | 583.33 | J/mol×K | 1091.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 4-methoxyphenyl ester.
Sources
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