- InChI
- InChI=1S/C15H13NO5/c1-20-14-9-11(7-8-13(14)16(18)19)10-21-15(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
- InChI Key
- BQFZSJMXRGHNMU-UHFFFAOYSA-N
- Formula
- C15H13NO5
- SMILES
-
COc1cc(COC(=O)c2ccccc2)ccc1[N+
](=O)[O-] - Molecular Weight1
- 287.27
- 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 | 0.7879 | Relay (1.0) Calculated Property | |
| ΔfG° | -22.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -299.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.960 | Crippen Calculated Property | |
| McVol | 205.420 | ml/mol | McGowan Calculated Property |
| Pc | 2537.93 | kPa | Joback Calculated Property |
| Inp | 2536.00 | NIST | |
| Tboil | 633.96 | K | Relay (1.0) Calculated Property |
| Tc | 924.77 | K | Relay (1.0) Calculated Property |
| Tfus | 321.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.737 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [587.71; 638.94] | J/mol×K | [856.47; 1109.25] | 
|
| Cp,gas | 587.71 | J/mol×K | 856.47 | Joback Calculated Property |
| Cp,gas | 599.43 | J/mol×K | 898.60 | Joback Calculated Property |
| Cp,gas | 609.84 | J/mol×K | 940.73 | Joback Calculated Property |
| Cp,gas | 618.96 | J/mol×K | 982.86 | Joback Calculated Property |
| Cp,gas | 626.83 | J/mol×K | 1024.99 | Joback Calculated Property |
| Cp,gas | 633.48 | J/mol×K | 1067.12 | Joback Calculated Property |
| Cp,gas | 638.94 | J/mol×K | 1109.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, (3-methoxy-4-nitrophenyl)methyl ester.
Sources
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