- InChI
- InChI=1S/C22H25NO6/c1-2-3-4-5-8-15-28-21(24)19-9-6-7-10-20(19)22(25)29-16-17-11-13-18(14-12-17)23(26)27/h6-7,9-14H,2-5,8,15-16H2,1H3
- InChI Key
- IMIBRLSUNOVBIU-UHFFFAOYSA-N
- Formula
- C22H25NO6
- SMILES
-
CCCCCCCOC(=O)c1ccccc1C(=O)OCc1
ccc([N+](=O)[O-])cc1 - Molecular Weight1
- 399.44
- 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).
- Inp : Non-polar retention indices.
- 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° | -92.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -547.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 56.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.34 | kJ/mol | Joback Calculated Property |
| log10WS | -7.23 | Crippen Calculated Property | |
| logPoct/wat | 5.079 | Crippen Calculated Property | |
| McVol | 305.620 | ml/mol | McGowan Calculated Property |
| Pc | 1486.14 | kPa | Joback Calculated Property |
| Inp | [3655.00; 3655.00] |
|
|
| Inp | 3655.00 | NIST | |
| Inp | 3655.00 | NIST | |
| Tboil | 1070.50 | K | Joback Calculated Property |
| Tc | 1316.39 | K | Joback Calculated Property |
| Tfus | 703.51 | K | Joback Calculated Property |
| Vc | 1.181 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [993.01; 1030.98] | J/mol×K | [1070.50; 1316.39] |
|
| Cp,gas | 993.01 | J/mol×K | 1070.50 | Joback Calculated Property |
| Cp,gas | 1002.84 | J/mol×K | 1111.48 | Joback Calculated Property |
| Cp,gas | 1011.19 | J/mol×K | 1152.46 | Joback Calculated Property |
| Cp,gas | 1018.12 | J/mol×K | 1193.45 | Joback Calculated Property |
| Cp,gas | 1023.68 | J/mol×K | 1234.43 | Joback Calculated Property |
| Cp,gas | 1027.95 | J/mol×K | 1275.41 | Joback Calculated Property |
| Cp,gas | 1030.98 | J/mol×K | 1316.39 | Joback Calculated Property |
Similar Compounds
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Sources
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