- InChI
- InChI=1S/C28H35NO6/c1-25-10-7-18-16-27(18,25)23(35-24(30)17-3-5-19(6-4-17)29(31)32)15-20-21(25)8-11-26(2)22(20)9-12-28(26)33-13-14-34-28/h3-6,18,20-23H,7-16H2,1-2H3
- InChI Key
- XXFZHDNVDLTTSI-UHFFFAOYSA-N
- Formula
- C28H35NO6
- SMILES
-
CC12CCC3C(CC(OC(=O)c4ccc([N+](
=O)[O-])cc4)C45CC4CCC35C)C1CCC 21OCCO1 - Molecular Weight1
- 481.58
- 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° | 200.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -497.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 52.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.09 | kJ/mol | Joback Calculated Property |
| log10WS | -7.31 | Crippen Calculated Property | |
| logPoct/wat | 5.516 | Crippen Calculated Property | |
| McVol | 353.060 | ml/mol | McGowan Calculated Property |
| Pc | 1463.49 | kPa | Joback Calculated Property |
| Tboil | 1193.93 | K | Joback Calculated Property |
| Tc | 1478.74 | K | Joback Calculated Property |
| Tfus | 893.13 | K | Joback Calculated Property |
| Vc | 1.351 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1627.54; 2329.48] | J/mol×K | [1193.93; 1478.74] | 
|
| Cp,gas | 1627.54 | J/mol×K | 1193.93 | Joback Calculated Property |
| Cp,gas | 1712.91 | J/mol×K | 1241.40 | Joback Calculated Property |
| Cp,gas | 1809.32 | J/mol×K | 1288.87 | Joback Calculated Property |
| Cp,gas | 1917.98 | J/mol×K | 1336.33 | Joback Calculated Property |
| Cp,gas | 2040.09 | J/mol×K | 1383.80 | Joback Calculated Property |
| Cp,gas | 2176.86 | J/mol×K | 1431.27 | Joback Calculated Property |
| Cp,gas | 2329.48 | J/mol×K | 1478.74 | Joback Calculated Property |
Similar Compounds
Sources
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