- InChI
- InChI=1S/C15H20N2O6/c1-2-3-4-5-6-7-8-23-15(18)12-9-13(16(19)20)11-14(10-12)17(21)22/h9-11H,2-8H2,1H3
- InChI Key
- UUJMMZMVYHKYGJ-UHFFFAOYSA-N
- Formula
- C15H20N2O6
- SMILES
-
CCCCCCCCOC(=O)c1cc([N+](=O)[O-
])cc([N+](=O)[O-])c1 - Molecular Weight1
- 324.33
- CAS
- 10478-06-5
- Other Names
-
- Benzoic acid, 3,5-dinitro, octyl ester
- 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.
- I : 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 | 1.0236 | Relay (... Calculated Property | |
| ΔfG° | 5.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -425.37 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 53.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.08 | kJ/mol | Relay (... Calculated Property |
| IE | 10.12 | eV | Relay (... Calculated Property |
| log10WS | -5.62 | Relay (... Calculated Property | |
| logPoct/wat | 4.020 | Crippen Calculated Property | |
| McVol | 240.730 | ml/mol | McGowan Calculated Property |
| Pc | 1911.91 | kPa | Joback Calculated Property |
| Inp | [2343.00; 2380.00] |
|
|
| Inp | 2343.00 | NIST | |
| Inp | 2343.00 | NIST | |
| Inp | 2355.00 | NIST | |
| Inp | 2368.00 | NIST | |
| Inp | 2380.00 | NIST | |
| Inp | 2370.00 | NIST | |
| Inp | 2370.00 | NIST | |
| Inp | 2343.00 | NIST | |
| I | [3265.00; 3313.00] |
|
|
| I | 3265.00 | NIST | |
| I | 3265.00 | NIST | |
| I | 3288.00 | NIST | |
| I | 3305.00 | NIST | |
| I | 3313.00 | NIST | |
| I | 3313.00 | NIST | |
| I | 3265.00 | NIST | |
| Tboil | 614.14 | K | Relay (... Calculated Property |
| Tc | 902.45 | K | Relay (... Calculated Property |
| Tfus | 312.32 | K | Relay (... Calculated Property |
| Vc | 0.874 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [757.28; 807.19] | J/mol×K | [959.21; 1197.77] |
|
| Cp,gas | 757.28 | J/mol×K | 959.21 | Joback Calculated Property |
| Cp,gas | 768.30 | J/mol×K | 998.97 | Joback Calculated Property |
| Cp,gas | 778.18 | J/mol×K | 1038.73 | Joback Calculated Property |
| Cp,gas | 786.96 | J/mol×K | 1078.49 | Joback Calculated Property |
| Cp,gas | 794.69 | J/mol×K | 1118.25 | Joback Calculated Property |
| Cp,gas | 801.42 | J/mol×K | 1158.01 | Joback Calculated Property |
| Cp,gas | 807.19 | J/mol×K | 1197.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to octyl 3,5-dinitrobenzoate.
Sources
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