- InChI
- InChI=1S/C16H21NO7/c1-3-9-23-15(18)5-4-6-16(19)24-11-12-7-8-14(22-2)13(10-12)17(20)21/h7-8,10H,3-6,9,11H2,1-2H3
- InChI Key
- JHCJFJHHNKFPGA-UHFFFAOYSA-N
- Formula
- C16H21NO7
- SMILES
-
CCCOC(=O)CCCC(=O)OCc1ccc(OC)c(
[N+](=O)[O-])c1 - Molecular Weight1
- 339.34
- 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 | 0.9998 | Relay (1.0) Calculated Property | |
| ΔfG° | -360.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -855.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.770 | Crippen Calculated Property | |
| McVol | 250.710 | ml/mol | McGowan Calculated Property |
| Pc | 1786.37 | kPa | Joback Calculated Property |
| Inp | 2645.00 | NIST | |
| Tboil | 644.12 | K | Relay (1.0) Calculated Property |
| Tc | 871.74 | K | Relay (1.0) Calculated Property |
| Tfus | 310.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.916 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [779.58; 827.43] | J/mol×K | [928.96; 1152.36] | 
|
| Cp,gas | 779.58 | J/mol×K | 928.96 | Joback Calculated Property |
| Cp,gas | 790.85 | J/mol×K | 966.19 | Joback Calculated Property |
| Cp,gas | 800.81 | J/mol×K | 1003.43 | Joback Calculated Property |
| Cp,gas | 809.44 | J/mol×K | 1040.66 | Joback Calculated Property |
| Cp,gas | 816.76 | J/mol×K | 1077.89 | Joback Calculated Property |
| Cp,gas | 822.76 | J/mol×K | 1115.13 | Joback Calculated Property |
| Cp,gas | 827.43 | J/mol×K | 1152.36 | Joback Calculated Property |
Similar Compounds
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Sources
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