- InChI
- InChI=1S/C12H15NO4/c1-8(2)9(3)17-12(14)10-4-6-11(7-5-10)13(15)16/h4-9H,1-3H3
- InChI Key
- LYLZAGFMDOUGKM-UHFFFAOYSA-N
- Formula
- C12H15NO4
- SMILES
-
CC(C)C(C)OC(=O)c1ccc([N+](=O)[
O-])cc1 - Molecular Weight1
- 237.25
- 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.
- 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° | -50.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -332.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.22 | kJ/mol | Joback Calculated Property |
| log10WS | -3.91 | Crippen Calculated Property | |
| logPoct/wat | 2.796 | Crippen Calculated Property | |
| McVol | 181.040 | ml/mol | McGowan Calculated Property |
| Pc | 2550.76 | kPa | Joback Calculated Property |
| Inp | [1705.00; 1726.00] |
|
|
| Inp | 1705.00 | NIST | |
| Inp | 1710.00 | NIST | |
| Inp | 1726.00 | NIST | |
| Inp | 1708.00 | NIST | |
| I | [2413.00; 2465.00] |
|
|
| I | 2425.00 | NIST | |
| I | 2440.00 | NIST | |
| I | 2465.00 | NIST | |
| I | 2413.00 | NIST | |
| I | 2425.00 | NIST | |
| Tboil | 732.87 | K | Joback Calculated Property |
| Tc | 969.98 | K | Joback Calculated Property |
| Tfus | 449.71 | K | Joback Calculated Property |
| Vc | 0.694 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.70; 565.70] | J/mol×K | [732.87; 969.98] |
|
| Cp,gas | 498.70 | J/mol×K | 732.87 | Joback Calculated Property |
| Cp,gas | 512.46 | J/mol×K | 772.39 | Joback Calculated Property |
| Cp,gas | 525.14 | J/mol×K | 811.91 | Joback Calculated Property |
| Cp,gas | 536.78 | J/mol×K | 851.43 | Joback Calculated Property |
| Cp,gas | 547.39 | J/mol×K | 890.94 | Joback Calculated Property |
| Cp,gas | 557.03 | J/mol×K | 930.46 | Joback Calculated Property |
| Cp,gas | 565.70 | J/mol×K | 969.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 1,2-dimethylpropyl ester.
Sources
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