- InChI
- InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
- InChI Key
- BFKGHSXQYBELBN-UHFFFAOYSA-N
- Formula
- C12H15NO4
- SMILES
-
CCCCCOC(=O)c1ccc([N+](=O)[O-])
cc1 - Molecular Weight1
- 237.25
- CAS
- 14309-42-3
- Other Names
-
- Amyl p-nitrobenzoate
- 4-Nitrobenzoic acid, pentyl ester
- pentyl 4-nitrobenzoate
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.7733 | Relay (1.0) Calculated Property | |
| ΔfG° | -45.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -366.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.942 | Crippen Calculated Property | |
| McVol | 181.040 | ml/mol | McGowan Calculated Property |
| Pc | 2510.03 | kPa | Joback Calculated Property |
| Inp | [1799.00; 1839.00] |
|
|
| Inp | 1799.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1817.00 | NIST | |
| Inp | 1829.00 | NIST | |
| Inp | 1839.00 | NIST | |
| Inp | 1803.00 | NIST | |
| I | [2572.00; 2620.00] |
|
|
| I | 2572.00 | NIST | |
| I | 2606.00 | NIST | |
| I | 2620.00 | NIST | |
| I | 2582.00 | NIST | |
| Tboil | 581.66 | K | Relay (1.0) Calculated Property |
| Tc | 815.56 | K | Relay (1.0) Calculated Property |
| Tfus | 311.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.657 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [497.53; 562.86] | J/mol×K | [733.75; 962.21] |
|
| Cp,gas | 497.53 | J/mol×K | 733.75 | Joback Calculated Property |
| Cp,gas | 510.77 | J/mol×K | 771.83 | Joback Calculated Property |
| Cp,gas | 523.03 | J/mol×K | 809.90 | Joback Calculated Property |
| Cp,gas | 534.34 | J/mol×K | 847.98 | Joback Calculated Property |
| Cp,gas | 544.73 | J/mol×K | 886.06 | Joback Calculated Property |
| Cp,gas | 554.23 | J/mol×K | 924.14 | Joback Calculated Property |
| Cp,gas | 562.86 | J/mol×K | 962.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, pentyl ester.
Sources
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