- InChI
- InChI=1S/C12H12N2O6/c1-8(2)3-4-20-12(15)9-5-10(13(16)17)7-11(6-9)14(18)19/h5-7H,1,3-4H2,2H3
- InChI Key
- XGFGKTGBDOKXEY-UHFFFAOYSA-N
- Formula
- C12H12N2O6
- SMILES
-
C=C(C)CCOC(=O)c1cc([N+](=O)[O-
])cc([N+](=O)[O-])c1 - Molecular Weight1
- 280.23
- 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° | 59.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -228.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.65 | kJ/mol | Joback Calculated Property |
| log10WS | -4.54 | Crippen Calculated Property | |
| logPoct/wat | 2.626 | Crippen Calculated Property | |
| McVol | 194.160 | ml/mol | McGowan Calculated Property |
| Pc | 2624.46 | kPa | Joback Calculated Property |
| Inp | 2111.00 | NIST | |
| Tboil | 887.13 | K | Joback Calculated Property |
| Tc | 1140.80 | K | Joback Calculated Property |
| Tfus | 620.12 | K | Joback Calculated Property |
| Vc | 0.769 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [560.72; 605.72] | J/mol×K | [887.13; 1140.80] | 
|
| Cp,gas | 560.72 | J/mol×K | 887.13 | Joback Calculated Property |
| Cp,gas | 570.68 | J/mol×K | 929.41 | Joback Calculated Property |
| Cp,gas | 579.60 | J/mol×K | 971.69 | Joback Calculated Property |
| Cp,gas | 587.52 | J/mol×K | 1013.96 | Joback Calculated Property |
| Cp,gas | 594.48 | J/mol×K | 1056.24 | Joback Calculated Property |
| Cp,gas | 600.53 | J/mol×K | 1098.52 | Joback Calculated Property |
| Cp,gas | 605.72 | J/mol×K | 1140.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbut-3-enyl 3,5-dinitrobenzoate.
Sources
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