- InChI
- InChI=1S/C11H12N2O6/c1-2-3-4-19-11(14)8-5-9(12(15)16)7-10(6-8)13(17)18/h5-7H,2-4H2,1H3
- InChI Key
- LDMPZJOBKLVTKW-UHFFFAOYSA-N
- Formula
- C11H12N2O6
- SMILES
-
CCCCOC(=O)c1cc([N+](=O)[O-])cc
([N+](=O)[O-])c1 - Molecular Weight1
- 268.22
- CAS
- 10478-02-1
- 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° | -27.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -323.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.02 | kJ/mol | Joback Calculated Property |
| log10WS | -4.27 | Crippen Calculated Property | |
| logPoct/wat | 2.460 | Crippen Calculated Property | |
| McVol | 184.370 | ml/mol | McGowan Calculated Property |
| Pc | 2761.36 | kPa | Joback Calculated Property |
| Inp | [1942.00; 1985.00] |
|
|
| Inp | 1942.00 | NIST | |
| Inp | 1950.00 | NIST | |
| Inp | 1959.00 | NIST | |
| Inp | 1975.00 | NIST | |
| Inp | 1985.00 | NIST | |
| Inp | 1957.00 | NIST | |
| Inp | 1942.00 | NIST | |
| Inp | 1957.00 | NIST | |
| I | [2873.00; 2915.00] |
|
|
| I | 2873.00 | NIST | |
| I | 2898.00 | NIST | |
| I | 2915.00 | NIST | |
| I | 2906.00 | NIST | |
| I | 2906.00 | NIST | |
| I | 2873.00 | NIST | |
| Tboil | 867.69 | K | Joback Calculated Property |
| Tc | 1118.15 | K | Joback Calculated Property |
| Tfus | 624.57 | K | Joback Calculated Property |
| Vc | 0.732 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [533.98; 578.93] | J/mol×K | [867.69; 1118.15] |
|
| Cp,gas | 533.98 | J/mol×K | 867.69 | Joback Calculated Property |
| Cp,gas | 544.03 | J/mol×K | 909.43 | Joback Calculated Property |
| Cp,gas | 553.01 | J/mol×K | 951.18 | Joback Calculated Property |
| Cp,gas | 560.96 | J/mol×K | 992.92 | Joback Calculated Property |
| Cp,gas | 567.90 | J/mol×K | 1034.67 | Joback Calculated Property |
| Cp,gas | 573.89 | J/mol×K | 1076.41 | Joback Calculated Property |
| Cp,gas | 578.93 | J/mol×K | 1118.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to butyl 3,5-dinitrobenzoate.
Sources
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