- InChI
- InChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
- InChI Key
- HPESPZDCCQMDOO-UHFFFAOYSA-N
- Formula
- C9H9N3O6
- SMILES
-
CN(C)c1c([N+](=O)[O-])cc(C(=O)
O)cc1[N+](=O)[O-] - Molecular Weight1
- 255.18
- CAS
- 53639-29-5
- 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 | 0.9656 | Relay (1.0) Calculated Property | |
| ΔfG° | 24.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.267 | Crippen Calculated Property | |
| McVol | 166.170 | ml/mol | McGowan Calculated Property |
| Pc | 3815.10 | kPa | Joback Calculated Property |
| Tboil | 577.89 | K | Relay (1.0) Calculated Property |
| Tc | 913.68 | K | Relay (1.0) Calculated Property |
| Tfus | 505.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.566 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [478.82; 512.54] | J/mol×K | [909.11; 1151.05] | 
|
| Cp,gas | 478.82 | J/mol×K | 909.11 | Joback Calculated Property |
| Cp,gas | 486.08 | J/mol×K | 949.43 | Joback Calculated Property |
| Cp,gas | 492.63 | J/mol×K | 989.76 | Joback Calculated Property |
| Cp,gas | 498.50 | J/mol×K | 1030.08 | Joback Calculated Property |
| Cp,gas | 503.74 | J/mol×K | 1070.40 | Joback Calculated Property |
| Cp,gas | 508.40 | J/mol×K | 1110.72 | Joback Calculated Property |
| Cp,gas | 512.54 | J/mol×K | 1151.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Dimethylamino-3,5-dinitrobenzoic acid.
Sources
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