- InChI
- InChI=1S/C12H14N2O6/c1-2-3-4-5-20-12(15)9-6-10(13(16)17)8-11(7-9)14(18)19/h6-8H,2-5H2,1H3
- InChI Key
- KVRKVNNGYVWNGH-UHFFFAOYSA-N
- Formula
- C12H14N2O6
- SMILES
-
CCCCCOC(=O)c1cc([N+](=O)[O-])c
c([N+](=O)[O-])c1 - Molecular Weight1
- 282.25
- CAS
- 10478-03-2
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -19.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -343.74 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.24 | kJ/mol | Joback Calculated Property |
| log10WS | -4.69 | Crippen Calculated Property | |
| logPoct/wat | 2.850 | Crippen Calculated Property | |
| McVol | 198.460 | ml/mol | McGowan Calculated Property |
| Pc | 2502.50 | kPa | Joback Calculated Property |
| Inp | [2039.00; 2083.00] |
|
|
| Inp | 2039.00 | NIST | |
| Inp | 2047.00 | NIST | |
| Inp | 2058.00 | NIST | |
| Inp | 2074.00 | NIST | |
| Inp | 2083.00 | NIST | |
| Inp | 2058.00 | NIST | |
| Inp | 2039.00 | NIST | |
| Inp | 2058.00 | NIST | |
| I | [2969.00; 3007.00] |
|
|
| I | 2969.00 | NIST | |
| I | 2993.00 | NIST | |
| I | 3007.00 | NIST | |
| I | 3007.00 | NIST | |
| I | 2969.00 | NIST | |
| I | 3007.00 | NIST | |
| Tboil | 890.57 | K | Joback Calculated Property |
| Tc | 1136.97 | K | Joback Calculated Property |
| Tfus | 635.84 | K | Joback Calculated Property |
| Vc | 0.787 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [588.58; 635.17] | J/mol×K | [890.57; 1136.97] |
|
| Cp,gas | 588.58 | J/mol×K | 890.57 | Joback Calculated Property |
| Cp,gas | 598.94 | J/mol×K | 931.64 | Joback Calculated Property |
| Cp,gas | 608.21 | J/mol×K | 972.70 | Joback Calculated Property |
| Cp,gas | 616.44 | J/mol×K | 1013.77 | Joback Calculated Property |
| Cp,gas | 623.65 | J/mol×K | 1054.84 | Joback Calculated Property |
| Cp,gas | 629.89 | J/mol×K | 1095.91 | Joback Calculated Property |
| Cp,gas | 635.17 | J/mol×K | 1136.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to pentyl 3,5-dinitrobenzoate.
Sources
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