- InChI
- InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3
- InChI Key
- GNCWCTBHZCBXGL-UHFFFAOYSA-N
- Formula
- C8H7NO5
- SMILES
-
COC(=O)c1ccc(O)c([N+](=O)[O-])
c1 - Molecular Weight1
- 197.14
- CAS
- 99-42-3
- 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).
- 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 | 0.7283 | Relay (1.0) Calculated Property | |
| ΔfG° | -233.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -456.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.087 | Crippen Calculated Property | |
| McVol | 130.550 | ml/mol | McGowan Calculated Property |
| Pc | 4672.09 | kPa | Joback Calculated Property |
| Tboil | 550.78 | K | Relay (1.0) Calculated Property |
| Tc | 828.50 | K | Relay (1.0) Calculated Property |
| Tfus | 385.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.456 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [337.39; 383.34] | J/mol×K | [722.85; 977.75] | 
|
| Cp,gas | 337.39 | J/mol×K | 722.85 | Joback Calculated Property |
| Cp,gas | 346.42 | J/mol×K | 765.33 | Joback Calculated Property |
| Cp,gas | 354.80 | J/mol×K | 807.82 | Joback Calculated Property |
| Cp,gas | 362.60 | J/mol×K | 850.30 | Joback Calculated Property |
| Cp,gas | 369.90 | J/mol×K | 892.78 | Joback Calculated Property |
| Cp,gas | 376.79 | J/mol×K | 935.27 | Joback Calculated Property |
| Cp,gas | 383.34 | J/mol×K | 977.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to methyl 4-hydroxy-3-nitrobenzoate.
Sources
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