- InChI
- InChI=1S/C12H14N2O7/c1-7(2)6-20-12(15)21-11-8(3)4-9(13(16)17)5-10(11)14(18)19/h4-5,7H,6H2,1-3H3
- InChI Key
- TXXIVECIVKIRBG-UHFFFAOYSA-N
- Formula
- C12H14N2O7
- SMILES
-
Cc1cc([N+](=O)[O-])cc([N+](=O)
[O-])c1OC(=O)OCC(C)C - Molecular Weight1
- 298.25
- 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° | -136.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -492.71 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.93 | kJ/mol | Joback Calculated Property |
| log10WS | -4.64 | Crippen Calculated Property | |
| logPoct/wat | 2.983 | Crippen Calculated Property | |
| McVol | 204.330 | ml/mol | McGowan Calculated Property |
| Pc | 2443.48 | kPa | Joback Calculated Property |
| Inp | [2084.00; 2084.00] |
|
|
| Inp | 2084.00 | NIST | |
| Inp | 2084.00 | NIST | |
| Tboil | 917.53 | K | Joback Calculated Property |
| Tc | 1165.68 | K | Joback Calculated Property |
| Tfus | 655.59 | K | Joback Calculated Property |
| Vc | 0.799 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [611.73; 650.88] | J/mol×K | [917.53; 1165.68] |
|
| Cp,gas | 611.73 | J/mol×K | 917.53 | Joback Calculated Property |
| Cp,gas | 621.42 | J/mol×K | 958.89 | Joback Calculated Property |
| Cp,gas | 629.84 | J/mol×K | 1000.25 | Joback Calculated Property |
| Cp,gas | 636.99 | J/mol×K | 1041.61 | Joback Calculated Property |
| Cp,gas | 642.89 | J/mol×K | 1082.96 | Joback Calculated Property |
| Cp,gas | 647.52 | J/mol×K | 1124.32 | Joback Calculated Property |
| Cp,gas | 650.88 | J/mol×K | 1165.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,6-Dinitro-o-cresol, isoBOC.
Sources
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