- InChI
- InChI=1S/C12H14N2O6/c1-12(2,3)7-20-11(15)8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6H,7H2,1-3H3
- InChI Key
- KTDNZFJHYUNSJU-UHFFFAOYSA-N
- Formula
- C12H14N2O6
- SMILES
-
CC(C)(C)COC(=O)c1cc([N+](=O)[O
-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 282.25
- 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° | -16.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -352.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 38.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.95 | kJ/mol | Joback Calculated Property |
| log10WS | -4.45 | Crippen Calculated Property | |
| logPoct/wat | 2.706 | Crippen Calculated Property | |
| McVol | 198.460 | ml/mol | McGowan Calculated Property |
| Pc | 2550.76 | kPa | Joback Calculated Property |
| Inp | [2010.00; 2010.00] |
|
|
| Inp | 2010.00 | NIST | |
| Inp | 2010.00 | NIST | |
| Tboil | 887.34 | K | Joback Calculated Property |
| Tc | 1145.22 | K | Joback Calculated Property |
| Tfus | 638.26 | K | Joback Calculated Property |
| Vc | 0.776 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [589.87; 638.44] | J/mol×K | [887.34; 1145.22] |
|
| Cp,gas | 589.87 | J/mol×K | 887.34 | Joback Calculated Property |
| Cp,gas | 600.42 | J/mol×K | 930.32 | Joback Calculated Property |
| Cp,gas | 609.89 | J/mol×K | 973.30 | Joback Calculated Property |
| Cp,gas | 618.35 | J/mol×K | 1016.28 | Joback Calculated Property |
| Cp,gas | 625.88 | J/mol×K | 1059.26 | Joback Calculated Property |
| Cp,gas | 632.55 | J/mol×K | 1102.24 | Joback Calculated Property |
| Cp,gas | 638.44 | J/mol×K | 1145.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Neopentyl 3,5-dinitrobenzoate.
Sources
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