- InChI
- InChI=1S/C16H22N2O6/c1-2-3-4-5-6-7-8-9-24-16(19)13-10-14(17(20)21)12-15(11-13)18(22)23/h10-12H,2-9H2,1H3
- InChI Key
- MTOOOFSAJJQHCZ-UHFFFAOYSA-N
- Formula
- C16H22N2O6
- SMILES
-
CCCCCCCCCOC(=O)c1cc([N+](=O)[O
-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 338.36
- 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 | 1.0628 | Relay (1.0) Calculated Property | |
| ΔfG° | 14.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -449.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.410 | Crippen Calculated Property | |
| McVol | 254.820 | ml/mol | McGowan Calculated Property |
| Pc | 1760.97 | kPa | Joback Calculated Property |
| Inp | [2442.00; 2478.00] |
|
|
| Inp | 2442.00 | NIST | |
| Inp | 2454.00 | NIST | |
| Inp | 2467.00 | NIST | |
| Inp | 2478.00 | NIST | |
| Inp | 2476.00 | NIST | |
| Inp | 2476.00 | NIST | |
| Inp | 2442.00 | NIST | |
| I | [3367.00; 3413.00] |
|
|
| I | 3367.00 | NIST | |
| I | 3390.00 | NIST | |
| I | 3406.00 | NIST | |
| I | 3413.00 | NIST | |
| I | 3413.00 | NIST | |
| I | 3367.00 | NIST | |
| Tboil | 621.56 | K | Relay (1.0) Calculated Property |
| Tc | 910.66 | K | Relay (1.0) Calculated Property |
| Tfus | 312.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.929 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [814.95; 865.59] | J/mol×K | [982.09; 1219.61] |
|
| Cp,gas | 814.95 | J/mol×K | 982.09 | Joback Calculated Property |
| Cp,gas | 826.13 | J/mol×K | 1021.68 | Joback Calculated Property |
| Cp,gas | 836.15 | J/mol×K | 1061.26 | Joback Calculated Property |
| Cp,gas | 845.06 | J/mol×K | 1100.85 | Joback Calculated Property |
| Cp,gas | 852.90 | J/mol×K | 1140.44 | Joback Calculated Property |
| Cp,gas | 859.73 | J/mol×K | 1180.02 | Joback Calculated Property |
| Cp,gas | 865.59 | J/mol×K | 1219.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to nonyl 3,5-dinitrobenzoate.
Sources
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