- InChI
- InChI=1S/C13H17NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h6-9H,2-5,10H2,1H3
- InChI Key
- OFWOUNKHYXUEPI-UHFFFAOYSA-N
- Formula
- C13H17NO4
- SMILES
-
CCCCCCOC(=O)c1ccc([N+](=O)[O-]
)cc1 - Molecular Weight1
- 251.28
- CAS
- 6268-24-2
- Other Names
-
- hexyl 4-nitrobenzoate
- 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° | -37.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -342.15 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.22 | kJ/mol | Joback Calculated Property |
| log10WS | -4.46 | Crippen Calculated Property | |
| logPoct/wat | 3.332 | Crippen Calculated Property | |
| McVol | 195.130 | ml/mol | McGowan Calculated Property |
| Pc | 2284.95 | kPa | Joback Calculated Property |
| Inp | [1900.00; 1939.00] |
|
|
| Inp | 1900.00 | NIST | |
| Inp | 1907.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Inp | 1930.00 | NIST | |
| Inp | 1939.00 | NIST | |
| Inp | 1911.00 | NIST | |
| Inp | 1911.00 | NIST | |
| Inp | 1900.00 | NIST | |
| I | [2671.00; 2719.00] |
|
|
| I | 2671.00 | NIST | |
| I | 2704.00 | NIST | |
| I | 2719.00 | NIST | |
| I | 2689.00 | NIST | |
| I | 2689.00 | NIST | |
| I | 2671.00 | NIST | |
| Tboil | 756.63 | K | Joback Calculated Property |
| Tc | 981.35 | K | Joback Calculated Property |
| Tfus | 490.98 | K | Joback Calculated Property |
| Vc | 0.761 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [550.59; 618.06] | J/mol×K | [756.63; 981.35] |
|
| Cp,gas | 550.59 | J/mol×K | 756.63 | Joback Calculated Property |
| Cp,gas | 564.24 | J/mol×K | 794.08 | Joback Calculated Property |
| Cp,gas | 576.89 | J/mol×K | 831.54 | Joback Calculated Property |
| Cp,gas | 588.56 | J/mol×K | 868.99 | Joback Calculated Property |
| Cp,gas | 599.29 | J/mol×K | 906.44 | Joback Calculated Property |
| Cp,gas | 609.11 | J/mol×K | 943.90 | Joback Calculated Property |
| Cp,gas | 618.06 | J/mol×K | 981.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, hexyl ester.
Sources
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