- InChI
- InChI=1S/C13H16N2O7/c1-2-3-4-21-5-6-22-13(16)10-7-11(14(17)18)9-12(8-10)15(19)20/h7-9H,2-6H2,1H3
- InChI Key
- GPEWXIVENNPUPI-UHFFFAOYSA-N
- Formula
- C13H16N2O7
- SMILES
-
CCCCOCCOC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 312.28
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -116.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -496.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 49.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.88 | kJ/mol | Joback Calculated Property |
| log10WS | -4.20 | Crippen Calculated Property | |
| logPoct/wat | 2.476 | Crippen Calculated Property | |
| McVol | 218.420 | ml/mol | McGowan Calculated Property |
| Pc | 2241.88 | kPa | Joback Calculated Property |
| Inp | [2291.00; 2291.00] |
|
|
| Inp | 2291.00 | NIST | |
| Inp | 2291.00 | NIST | |
| Tboil | 935.87 | K | Joback Calculated Property |
| Tc | 1177.08 | K | Joback Calculated Property |
| Tfus | 669.34 | K | Joback Calculated Property |
| Vc | 0.862 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [668.70; 709.94] | J/mol×K | [935.87; 1177.08] |
|
| Cp,gas | 668.70 | J/mol×K | 935.87 | Joback Calculated Property |
| Cp,gas | 678.58 | J/mol×K | 976.07 | Joback Calculated Property |
| Cp,gas | 687.24 | J/mol×K | 1016.27 | Joback Calculated Property |
| Cp,gas | 694.69 | J/mol×K | 1056.47 | Joback Calculated Property |
| Cp,gas | 700.95 | J/mol×K | 1096.67 | Joback Calculated Property |
| Cp,gas | 706.02 | J/mol×K | 1136.88 | Joback Calculated Property |
| Cp,gas | 709.94 | J/mol×K | 1177.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butoxyethyl 3,5-dinitrobenzoate.
Sources
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