- InChI
- InChI=1S/C9H9NO5/c1-14-8-5-6(9(11)15-2)3-4-7(8)10(12)13/h3-5H,1-2H3
- InChI Key
- PVVFEPFLFHDHHK-UHFFFAOYSA-N
- Formula
- C9H9NO5
- SMILES
-
COC(=O)c1ccc([N+](=O)[O-])c(OC
)c1 - Molecular Weight1
- 211.17
- CAS
- 5081-37-8
- Other Names
-
- Benzoic acid, 5-methoxy-4-nitro-, methyl(ester)
- 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).
- 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° | -185.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -403.28 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.38 | kJ/mol | Joback Calculated Property |
| log10WS | -2.48 | Crippen Calculated Property | |
| logPoct/wat | 1.390 | Crippen Calculated Property | |
| McVol | 144.640 | ml/mol | McGowan Calculated Property |
| Pc | 3302.95 | kPa | Joback Calculated Property |
| Tboil | 692.51 | K | Joback Calculated Property |
| Tc | 931.93 | K | Joback Calculated Property |
| Tfus | 480.65 | K | Joback Calculated Property |
| Vc | 0.555 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [367.58; 421.62] | J/mol×K | [692.51; 931.93] | 
|
| Cp,gas | 367.58 | J/mol×K | 692.51 | Joback Calculated Property |
| Cp,gas | 378.70 | J/mol×K | 732.41 | Joback Calculated Property |
| Cp,gas | 388.98 | J/mol×K | 772.32 | Joback Calculated Property |
| Cp,gas | 398.43 | J/mol×K | 812.22 | Joback Calculated Property |
| Cp,gas | 407.02 | J/mol×K | 852.12 | Joback Calculated Property |
| Cp,gas | 414.76 | J/mol×K | 892.02 | Joback Calculated Property |
| Cp,gas | 421.62 | J/mol×K | 931.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3-methoxy-4-nitrobenzoate.
Sources
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