- InChI
- InChI=1S/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3
- InChI Key
- BNJRARLHTLUQCH-UHFFFAOYSA-N
- Formula
- C9H11NO4
- SMILES
- COc1cc(C)c([N+](=O)[O-])cc1OC
- Molecular Weight1
- 197.19
- CAS
- 7509-11-7
- 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° | -66.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -302.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.30 | kJ/mol | Joback Calculated Property |
| log10WS | -2.84 | Crippen Calculated Property | |
| logPoct/wat | 1.920 | Crippen Calculated Property | |
| McVol | 143.070 | ml/mol | McGowan Calculated Property |
| Pc | 3025.61 | kPa | Joback Calculated Property |
| Tboil | 643.62 | K | Joback Calculated Property |
| Tc | 877.93 | K | Joback Calculated Property |
| Tfus | 443.24 | K | Joback Calculated Property |
| Vc | 0.549 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [355.33; 417.95] | J/mol×K | [643.62; 877.93] | 
|
| Cp,gas | 355.33 | J/mol×K | 643.62 | Joback Calculated Property |
| Cp,gas | 367.65 | J/mol×K | 682.67 | Joback Calculated Property |
| Cp,gas | 379.24 | J/mol×K | 721.72 | Joback Calculated Property |
| Cp,gas | 390.08 | J/mol×K | 760.77 | Joback Calculated Property |
| Cp,gas | 400.16 | J/mol×K | 799.83 | Joback Calculated Property |
| Cp,gas | 409.45 | J/mol×K | 838.88 | Joback Calculated Property |
| Cp,gas | 417.95 | J/mol×K | 877.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,5-Dimethoxy-2-nitrotoluene.
Sources
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