- InChI
- InChI=1S/C9H12N2O3/c12-7-1-6-10-8-2-4-9(5-3-8)11(13)14/h2-5,10,12H,1,6-7H2
- InChI Key
- WVKYZNIVNCTAQE-UHFFFAOYSA-N
- Formula
- C9H12N2O3
- SMILES
- O=[N+]([O-])c1ccc(NCCCO)cc1
- Molecular Weight1
- 196.20
- CAS
- 86651-99-2
- 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° | 115.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -113.55 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.27 | kJ/mol | Joback Calculated Property |
| log10WS | -2.23 | Crippen Calculated Property | |
| logPoct/wat | 1.389 | Crippen Calculated Property | |
| McVol | 147.180 | ml/mol | McGowan Calculated Property |
| Pc | 3677.55 | kPa | Joback Calculated Property |
| Tboil | 731.17 | K | Joback Calculated Property |
| Tc | 949.97 | K | Joback Calculated Property |
| Tfus | 348.70 ± 0.20 | K | NIST |
| Vc | 0.568 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [404.02; 455.16] | J/mol×K | [731.17; 949.97] | 
|
| Cp,gas | 404.02 | J/mol×K | 731.17 | Joback Calculated Property |
| Cp,gas | 414.22 | J/mol×K | 767.64 | Joback Calculated Property |
| Cp,gas | 423.70 | J/mol×K | 804.10 | Joback Calculated Property |
| Cp,gas | 432.49 | J/mol×K | 840.57 | Joback Calculated Property |
| Cp,gas | 440.64 | J/mol×K | 877.04 | Joback Calculated Property |
| Cp,gas | 448.18 | J/mol×K | 913.51 | Joback Calculated Property |
| Cp,gas | 455.16 | J/mol×K | 949.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(4-Nitroanilino)-1-propanol.
Sources
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