- InChI
- InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
- InChI Key
- RXQCEGOUSFBKPI-UHFFFAOYSA-N
- Formula
- C9H12N2O3
- SMILES
- CCCOc1ccc([N+](=O)[O-])cc1N
- Molecular Weight1
- 196.21
- 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 | 0.7250 | Relay (1.0) Calculated Property | |
| ΔfG° | 115.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -147.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.16 | Aq. Solubility Prediction | |
| logPoct/wat | 1.966 | Crippen Calculated Property | |
| McVol | 147.180 | ml/mol | McGowan Calculated Property |
| Pc | 3345.11 | kPa | Joback Calculated Property |
| Tboil | 588.89 | K | Relay (1.0) Calculated Property |
| Tc | 819.62 | K | Relay (1.0) Calculated Property |
| Tfus | 363.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.518 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [387.90; 448.08] | J/mol×K | [688.75; 931.55] | 
|
| Cp,gas | 387.90 | J/mol×K | 688.75 | Joback Calculated Property |
| Cp,gas | 400.07 | J/mol×K | 729.22 | Joback Calculated Property |
| Cp,gas | 411.36 | J/mol×K | 769.68 | Joback Calculated Property |
| Cp,gas | 421.79 | J/mol×K | 810.15 | Joback Calculated Property |
| Cp,gas | 431.38 | J/mol×K | 850.62 | Joback Calculated Property |
| Cp,gas | 440.13 | J/mol×K | 891.09 | Joback Calculated Property |
| Cp,gas | 448.08 | J/mol×K | 931.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Nitro-2-propoxyaniline.
Sources
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