- InChI
- InChI=1S/C21H30ClNO6/c1-2-3-4-5-6-7-8-14-28-20(24)10-9-11-21(25)29-16-17-12-13-18(22)15-19(17)23(26)27/h12-13,15H,2-11,14,16H2,1H3
- InChI Key
- DXNMFSJOGYZYGP-UHFFFAOYSA-N
- Formula
- C21H30ClNO6
- SMILES
-
CCCCCCCCCOC(=O)CCCC(=O)OCc1ccc
(Cl)cc1[N+](=O)[O-] - Molecular Weight1
- 427.92
- 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).
- 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 |
|---|---|---|---|
| ω | 1.1621 | Relay (1.0) Calculated Property | |
| ΔfG° | -225.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -885.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 64.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 121.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.756 | Crippen Calculated Property | |
| McVol | 327.530 | ml/mol | McGowan Calculated Property |
| Pc | 1217.44 | kPa | Joback Calculated Property |
| Inp | 3087.00 | NIST | |
| Tboil | 683.67 | K | Relay (1.0) Calculated Property |
| Tc | 919.09 | K | Relay (1.0) Calculated Property |
| Tfus | 311.37 | K | Relay (1.0) Calculated Property |
| Vc | 1.195 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1067.03; 1112.96] | J/mol×K | [1058.37; 1295.91] | 
|
| Cp,gas | 1067.03 | J/mol×K | 1058.37 | Joback Calculated Property |
| Cp,gas | 1078.26 | J/mol×K | 1097.96 | Joback Calculated Property |
| Cp,gas | 1088.01 | J/mol×K | 1137.55 | Joback Calculated Property |
| Cp,gas | 1096.30 | J/mol×K | 1177.14 | Joback Calculated Property |
| Cp,gas | 1103.20 | J/mol×K | 1216.73 | Joback Calculated Property |
| Cp,gas | 1108.74 | J/mol×K | 1256.32 | Joback Calculated Property |
| Cp,gas | 1112.96 | J/mol×K | 1295.91 | Joback Calculated Property |
Similar Compounds
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Sources
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