- InChI
- InChI=1S/C13H16N2O6/c1-8(13(2,3)4)21-12(16)9-5-10(14(17)18)7-11(6-9)15(19)20/h5-8H,1-4H3
- InChI Key
- HAXSCMWRBHTBLA-UHFFFAOYSA-N
- Formula
- C13H16N2O6
- SMILES
-
CC(OC(=O)c1cc([N+](=O)[O-])cc(
[N+](=O)[O-])c1)C(C)(C)C - Molecular Weight1
- 296.28
- 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° | -10.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -378.41 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.79 | kJ/mol | Joback Calculated Property |
| log10WS | -4.98 | Crippen Calculated Property | |
| logPoct/wat | 3.094 | Crippen Calculated Property | |
| McVol | 212.550 | ml/mol | McGowan Calculated Property |
| Pc | 2338.29 | kPa | Joback Calculated Property |
| Inp | [2073.00; 2073.00] |
|
|
| Inp | 2073.00 | NIST | |
| Inp | 2073.00 | NIST | |
| Tboil | 909.78 | K | Joback Calculated Property |
| Tc | 1167.22 | K | Joback Calculated Property |
| Tfus | 634.53 | K | Joback Calculated Property |
| Vc | 0.827 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [645.65; 696.03] | J/mol×K | [909.78; 1167.22] |
|
| Cp,gas | 645.65 | J/mol×K | 909.78 | Joback Calculated Property |
| Cp,gas | 656.61 | J/mol×K | 952.69 | Joback Calculated Property |
| Cp,gas | 666.44 | J/mol×K | 995.59 | Joback Calculated Property |
| Cp,gas | 675.22 | J/mol×K | 1038.50 | Joback Calculated Property |
| Cp,gas | 683.03 | J/mol×K | 1081.41 | Joback Calculated Property |
| Cp,gas | 689.94 | J/mol×K | 1124.31 | Joback Calculated Property |
| Cp,gas | 696.03 | J/mol×K | 1167.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,3-Dimethylbutan-2-yl 3,5-dinitrobenzoate.
Sources
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