- InChI
- InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
- InChI Key
- PWURRRRGLCVBMX-UHFFFAOYSA-N
- Formula
- C8H7NO5
- SMILES
- COc1cc(C(=O)O)ccc1[N+](=O)[O-]
- Molecular Weight1
- 197.14
- CAS
- 5081-36-7
- Other Names
-
- Benzoic acid, 3-methoxy-4-nitro-
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -225.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -402.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.98 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 131.00 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | 79.43 | kJ/mol | Joback Calculated Property |
| log10WS | -2.30 | Crippen Calculated Property | |
| logPoct/wat | 1.302 | Crippen Calculated Property | |
| McVol | 130.550 | ml/mol | McGowan Calculated Property |
| Pc | 4244.08 | kPa | Joback Calculated Property |
| Tboil | 739.39 | K | Joback Calculated Property |
| Tc | 966.92 | K | Joback Calculated Property |
| Tfus | 507.97 | K | Joback Calculated Property |
| Vc | 0.500 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [336.61; 376.02] | J/mol×K | [739.39; 966.92] | 
|
| Cp,gas | 336.61 | J/mol×K | 739.39 | Joback Calculated Property |
| Cp,gas | 344.79 | J/mol×K | 777.31 | Joback Calculated Property |
| Cp,gas | 352.32 | J/mol×K | 815.23 | Joback Calculated Property |
| Cp,gas | 359.20 | J/mol×K | 853.16 | Joback Calculated Property |
| Cp,gas | 365.43 | J/mol×K | 891.08 | Joback Calculated Property |
| Cp,gas | 371.04 | J/mol×K | 929.00 | Joback Calculated Property |
| Cp,gas | 376.02 | J/mol×K | 966.92 | Joback Calculated Property |
| ΔsubH | 126.10 ± 1.10 | kJ/mol | 395.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Methoxy-4-nitrobenzoic acid.
Sources
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