- InChI
- InChI=1S/C17H18N2O4/c1-11(2)13-9-8-12(3)10-16(13)23-17(20)18-14-6-4-5-7-15(14)19(21)22/h4-11H,1-3H3,(H,18,20)
- InChI Key
- XOBLYSKFOUACDO-UHFFFAOYSA-N
- Formula
- C17H18N2O4
- SMILES
-
Cc1ccc(C(C)C)c(OC(=O)Nc2ccccc2
[N+](=O)[O-])c1 - Molecular Weight1
- 314.34
- CAS
- 98309-55-8
- 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 | 0.8562 | Relay (1.0) Calculated Property | |
| ΔfG° | 176.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -274.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.638 | Crippen Calculated Property | |
| McVol | 237.710 | ml/mol | McGowan Calculated Property |
| Pc | 2155.30 | kPa | Joback Calculated Property |
| Tboil | 636.06 | K | Relay (1.0) Calculated Property |
| Tc | 976.15 | K | Relay (1.0) Calculated Property |
| Tfus | 382.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.830 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [723.59; 775.51] | J/mol×K | [934.52; 1184.51] | 
|
| Cp,gas | 723.59 | J/mol×K | 934.52 | Joback Calculated Property |
| Cp,gas | 735.28 | J/mol×K | 976.19 | Joback Calculated Property |
| Cp,gas | 745.68 | J/mol×K | 1017.85 | Joback Calculated Property |
| Cp,gas | 754.84 | J/mol×K | 1059.52 | Joback Calculated Property |
| Cp,gas | 762.83 | J/mol×K | 1101.18 | Joback Calculated Property |
| Cp,gas | 769.70 | J/mol×K | 1142.85 | Joback Calculated Property |
| Cp,gas | 775.51 | J/mol×K | 1184.51 | Joback Calculated Property |
Similar Compounds
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Sources
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