- InChI
- InChI=1S/C22H28N2O4/c1-14(7-6-10-21(2)15-11-16-17(12-15)22(16,21)3)13-28-20(25)23-18-8-4-5-9-19(18)24(26)27/h4-5,7-9,15-17H,6,10-13H2,1-3H3,(H,23,25)/b14-7-
- InChI Key
- BFPJUKRLKYMQDZ-AUWJEWJLSA-N
- Formula
- C22H28N2O4
- SMILES
-
CC(=CCCC1(C)C2CC3C(C2)C31C)COC
(=O)Nc1ccccc1[N+](=O)[O-] - Molecular Weight1
- 384.47
- CAS
- 100264-27-5
- 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 | 0.8419 | Relay (1.0) Calculated Property | |
| ΔfG° | 379.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -262.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 52.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 128.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.552 | Crippen Calculated Property | |
| McVol | 295.040 | ml/mol | McGowan Calculated Property |
| Pc | 1572.21 | kPa | Joback Calculated Property |
| Tboil | 663.01 | K | Relay (1.0) Calculated Property |
| Tc | 1057.97 | K | Relay (1.0) Calculated Property |
| Tfus | 440.32 | K | Relay (1.0) Calculated Property |
| Vc | 1.029 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1070.08; 1302.69] | J/mol×K | [1019.58; 1265.17] | 
|
| Cp,gas | 1070.08 | J/mol×K | 1019.58 | Joback Calculated Property |
| Cp,gas | 1100.75 | J/mol×K | 1060.51 | Joback Calculated Property |
| Cp,gas | 1134.03 | J/mol×K | 1101.44 | Joback Calculated Property |
| Cp,gas | 1170.38 | J/mol×K | 1142.37 | Joback Calculated Property |
| Cp,gas | 1210.29 | J/mol×K | 1183.30 | Joback Calculated Property |
| Cp,gas | 1254.23 | J/mol×K | 1224.24 | Joback Calculated Property |
| Cp,gas | 1302.69 | J/mol×K | 1265.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to O-nitro carbanilic acid, santalol ester.
Sources
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