- InChI
- InChI=1S/C15H20N2O6/c1-3-4-5-6-7-11(2)23-15(18)12-8-13(16(19)20)10-14(9-12)17(21)22/h8-11H,3-7H2,1-2H3
- InChI Key
- DZNKEPDYVBEFSO-UHFFFAOYSA-N
- Formula
- C15H20N2O6
- SMILES
-
CCCCCCC(C)OC(=O)c1cc([N+](=O)[
O-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 324.33
- 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 | 0.9647 | Relay (... Calculated Property | |
| ΔfG° | 3.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -443.98 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 49.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.27 | kJ/mol | Relay (... Calculated Property |
| IE | 10.12 | eV | Relay (... Calculated Property |
| log10WS | -5.13 | Relay (... Calculated Property | |
| logPoct/wat | 4.019 | Crippen Calculated Property | |
| McVol | 240.730 | ml/mol | McGowan Calculated Property |
| Pc | 1925.36 | kPa | Joback Calculated Property |
| Inp | 2333.00 | NIST | |
| Tboil | 604.50 | K | Relay (... Calculated Property |
| Tc | 893.80 | K | Relay (... Calculated Property |
| Tfus | 303.29 | K | Relay (... Calculated Property |
| Vc | 0.865 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [757.76; 807.45] | J/mol×K | [958.77; 1200.07] | 
|
| Cp,gas | 757.76 | J/mol×K | 958.77 | Joback Calculated Property |
| Cp,gas | 768.84 | J/mol×K | 998.99 | Joback Calculated Property |
| Cp,gas | 778.74 | J/mol×K | 1039.20 | Joback Calculated Property |
| Cp,gas | 787.50 | J/mol×K | 1079.42 | Joback Calculated Property |
| Cp,gas | 795.18 | J/mol×K | 1119.63 | Joback Calculated Property |
| Cp,gas | 801.81 | J/mol×K | 1159.85 | Joback Calculated Property |
| Cp,gas | 807.45 | J/mol×K | 1200.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Octan-2-yl 3,5-dinitrobenzoate.
Sources
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