- InChI
- InChI=1S/C12H14N2O6/c1-3-4-8(2)20-12(15)9-5-10(13(16)17)7-11(6-9)14(18)19/h5-8H,3-4H2,1-2H3
- InChI Key
- UJIRDPTTWKRINN-UHFFFAOYSA-N
- Formula
- C12H14N2O6
- SMILES
-
CCCC(C)OC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 282.25
- Other Names
-
- Benzoic acid, 3,5-dinitro, 1-methylbutyl ester
- 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° | -21.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.02 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.86 | kJ/mol | Joback Calculated Property |
| log10WS | -4.80 | Crippen Calculated Property | |
| logPoct/wat | 2.848 | Crippen Calculated Property | |
| McVol | 198.460 | ml/mol | McGowan Calculated Property |
| Pc | 2522.65 | kPa | Joback Calculated Property |
| Inp | [1955.00; 1974.00] |
|
|
| Inp | 1955.00 | NIST | |
| Inp | 1961.00 | NIST | |
| Inp | 1974.00 | NIST | |
| Inp | 1971.00 | NIST | |
| Inp | 1955.00 | NIST | |
| Inp | 1971.00 | NIST | |
| I | [2818.00; 2855.00] |
|
|
| I | 2818.00 | NIST | |
| I | 2834.00 | NIST | |
| I | 2855.00 | NIST | |
| I | 2835.00 | NIST | |
| I | 2818.00 | NIST | |
| I | 2835.00 | NIST | |
| Tboil | 890.13 | K | Joback Calculated Property |
| Tc | 1140.38 | K | Joback Calculated Property |
| Tfus | 620.84 | K | Joback Calculated Property |
| Vc | 0.781 | m3/kmol | Joback 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 Pentan-2-yl 3,5-dinitrobenzoate.
Sources
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