- InChI
- InChI=1S/C12H14N2O6/c1-8(2)3-4-20-12(15)9-5-10(13(16)17)7-11(6-9)14(18)19/h5-8H,3-4H2,1-2H3
- InChI Key
- OVANGOIYCAFEOP-UHFFFAOYSA-N
- Formula
- C12H14N2O6
- SMILES
-
CC(C)CCOC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 282.25
- Other Names
-
- Benzoic acid, 3,5-dinitro, 3-methylbutyl ester
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.8554 | Relay (... Calculated Property | |
| ΔfG° | -21.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -358.91 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 42.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.43 | kJ/mol | Relay (... Calculated Property |
| IE | 10.31 | eV | Relay (... Calculated Property |
| log10WS | -4.31 | Relay (... Calculated Property | |
| logPoct/wat | 2.706 | Crippen Calculated Property | |
| McVol | 198.460 | ml/mol | McGowan Calculated Property |
| Pc | 2522.65 | kPa | Joback Calculated Property |
| Inp | [1995.00; 2018.00] |
|
|
| Inp | 1995.00 | NIST | |
| Inp | 2003.00 | NIST | |
| Inp | 2018.00 | NIST | |
| Inp | 2015.00 | NIST | |
| Inp | 1995.00 | NIST | |
| Inp | 2015.00 | NIST | |
| I | [2913.00; 2954.00] |
|
|
| I | 2913.00 | NIST | |
| I | 2934.00 | NIST | |
| I | 2954.00 | NIST | |
| I | 2943.00 | NIST | |
| I | 2913.00 | NIST | |
| I | 2943.00 | NIST | |
| Tboil | 588.95 | K | Relay (... Calculated Property |
| Tc | 870.71 | K | Relay (... Calculated Property |
| Tfus | 318.46 | K | Relay (... Calculated Property |
| Vc | 0.699 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [589.16; 635.74] | J/mol×K | [890.13; 1140.38] |
|
| Cp,gas | 589.16 | J/mol×K | 890.13 | Joback Calculated Property |
| Cp,gas | 599.63 | J/mol×K | 931.84 | Joback Calculated Property |
| Cp,gas | 608.98 | J/mol×K | 973.55 | Joback Calculated Property |
| Cp,gas | 617.22 | J/mol×K | 1015.26 | Joback Calculated Property |
| Cp,gas | 624.41 | J/mol×K | 1056.96 | Joback Calculated Property |
| Cp,gas | 630.57 | J/mol×K | 1098.67 | Joback Calculated Property |
| Cp,gas | 635.74 | J/mol×K | 1140.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isopentyl 3,5-dinitrobenzoate.
Sources
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