- InChI
- InChI=1S/C16H21NO6/c1-2-3-11-22-15(18)5-4-6-16(19)23-12-13-7-9-14(10-8-13)17(20)21/h7-10H,2-6,11-12H2,1H3
- InChI Key
- AKALDSUGBFSLAE-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
CCCCOC(=O)CCCC(=O)OCc1ccc([N+]
(=O)[O-])cc1 - Molecular Weight1
- 323.34
- 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 | 0.9626 | Relay (1.0) Calculated Property | |
| ΔfG° | -245.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -724.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.152 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Pc | 1835.69 | kPa | Joback Calculated Property |
| Inp | 2541.00 | NIST | |
| Tboil | 634.29 | K | Relay (1.0) Calculated Property |
| Tc | 861.83 | K | Relay (1.0) Calculated Property |
| Tfus | 294.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.895 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [754.95; 810.33] | J/mol×K | [901.56; 1124.04] | 
|
| Cp,gas | 754.95 | J/mol×K | 901.56 | Joback Calculated Property |
| Cp,gas | 767.04 | J/mol×K | 938.64 | Joback Calculated Property |
| Cp,gas | 777.96 | J/mol×K | 975.72 | Joback Calculated Property |
| Cp,gas | 787.73 | J/mol×K | 1012.80 | Joback Calculated Property |
| Cp,gas | 796.37 | J/mol×K | 1049.88 | Joback Calculated Property |
| Cp,gas | 803.89 | J/mol×K | 1086.96 | Joback Calculated Property |
| Cp,gas | 810.33 | J/mol×K | 1124.04 | Joback Calculated Property |
Similar Compounds
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Sources
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