- InChI
- InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
- InChI Key
- UPTOWXNJLZJTGD-UHFFFAOYSA-N
- Formula
- C8H9NO4
- SMILES
- COc1ccc(OC)c([N+](=O)[O-])c1
- Molecular Weight1
- 183.16
- 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 | 0.6288 | Relay (1.0) Calculated Property | |
| ΔfG° | -64.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -222.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Aq. Solubility Prediction | |
| logPoct/wat | 1.612 | Crippen Calculated Property | |
| McVol | 128.980 | ml/mol | McGowan Calculated Property |
| Pc | 3431.89 | kPa | Joback Calculated Property |
| Tboil | 565.92 | K | Relay (1.0) Calculated Property |
| Tc | 784.46 | K | Relay (1.0) Calculated Property |
| Tfus | 344.90 | K | Aq. Solubility Prediction |
| Vc | 0.466 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [309.07; 368.00] | J/mol×K | [615.76; 854.02] | 
|
| Cp,gas | 309.07 | J/mol×K | 615.76 | Joback Calculated Property |
| Cp,gas | 320.70 | J/mol×K | 655.47 | Joback Calculated Property |
| Cp,gas | 331.62 | J/mol×K | 695.18 | Joback Calculated Property |
| Cp,gas | 341.82 | J/mol×K | 734.89 | Joback Calculated Property |
| Cp,gas | 351.29 | J/mol×K | 774.60 | Joback Calculated Property |
| Cp,gas | 360.02 | J/mol×K | 814.31 | Joback Calculated Property |
| Cp,gas | 368.00 | J/mol×K | 854.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Dimethoxy-2-nitrobenzene.
Sources
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