- InChI
- InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
- InChI Key
- WHZYPQVZYYTVFW-UHFFFAOYSA-N
- Formula
- C15H21NO4
- SMILES
-
CCCCCCCCOC(=O)c1ccc([N+](=O)[O
-])cc1 - Molecular Weight1
- 279.33
- CAS
- 6500-50-1
- Other Names
-
- 4-Nitrobenzoic acid, octyl ester
- octyl 4-nitrobenzoate
- octyl p-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° | -20.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -383.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.67 | kJ/mol | Joback Calculated Property |
| log10WS | -5.29 | Crippen Calculated Property | |
| logPoct/wat | 4.112 | Crippen Calculated Property | |
| McVol | 223.310 | ml/mol | McGowan Calculated Property |
| Pc | 1916.94 | kPa | Joback Calculated Property |
| Inp | [2101.00; 2140.00] |
|
|
| Inp | 2108.00 | NIST | |
| Inp | 2101.00 | NIST | |
| Inp | 2108.00 | NIST | |
| Inp | 2120.00 | NIST | |
| Inp | 2131.00 | NIST | |
| Inp | 2140.00 | NIST | |
| Inp | 2121.00 | NIST | |
| I | [2874.00; 2926.00] |
|
|
| I | 2874.00 | NIST | |
| I | 2874.00 | NIST | |
| I | 2910.00 | NIST | |
| I | 2926.00 | NIST | |
| I | 2911.00 | NIST | |
| I | 2911.00 | NIST | |
| I | 2874.00 | NIST | |
| Tboil | 802.39 | K | Joback Calculated Property |
| Tc | 1021.16 | K | Joback Calculated Property |
| Tfus | 513.52 | K | Joback Calculated Property |
| Vc | 0.874 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [660.01; 730.73] | J/mol×K | [802.39; 1021.16] |
|
| Cp,gas | 660.01 | J/mol×K | 802.39 | Joback Calculated Property |
| Cp,gas | 674.29 | J/mol×K | 838.85 | Joback Calculated Property |
| Cp,gas | 687.53 | J/mol×K | 875.31 | Joback Calculated Property |
| Cp,gas | 699.75 | J/mol×K | 911.78 | Joback Calculated Property |
| Cp,gas | 711.01 | J/mol×K | 948.24 | Joback Calculated Property |
| Cp,gas | 721.32 | J/mol×K | 984.70 | Joback Calculated Property |
| Cp,gas | 730.73 | J/mol×K | 1021.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, octyl ester.
Sources
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