- InChI
- InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
- InChI Key
- KXUOYHZSTGGNCK-UHFFFAOYSA-N
- Formula
- C10H11NO4
- SMILES
-
CCCOC(=O)c1ccc([N+](=O)[O-])cc
1 - Molecular Weight1
- 209.20
- CAS
- 94-22-4
- Other Names
-
- Benzoic acid, p-nitro-, propyl ester
- Benzoic acid, 4-nitro-, propyl ester
- Propyl 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 | 0.6859 | Relay (... Calculated Property | |
| ΔfG° | -62.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -326.35 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 29.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.69 | kJ/mol | Relay (... Calculated Property |
| IE | 9.96 | eV | Relay (... Calculated Property |
| log10WS | -3.64 | Relay (... Calculated Property | |
| logPoct/wat | 2.162 | Crippen Calculated Property | |
| McVol | 152.860 | ml/mol | McGowan Calculated Property |
| Pc | 3072.75 | kPa | Joback Calculated Property |
| Inp | [1594.00; 1636.00] |
|
|
| Inp | 1600.00 | NIST | |
| Inp | 1602.00 | NIST | |
| Inp | 1612.00 | NIST | |
| Inp | 1625.00 | NIST | |
| Inp | 1636.00 | NIST | |
| Inp | 1594.00 | NIST | |
| I | [2367.00; 2426.00] |
|
|
| I | 2376.00 | NIST | |
| I | 2414.00 | NIST | |
| I | 2426.00 | NIST | |
| I | 2367.00 | NIST | |
| Tboil | 567.61 | K | Relay (... Calculated Property |
| Tc | 788.75 | K | Relay (... Calculated Property |
| Tfus | 325.41 | K | Relay (... Calculated Property |
| Vc | 0.553 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [395.14; 454.81] | J/mol×K | [687.99; 925.31] |
|
| Cp,gas | 395.14 | J/mol×K | 687.99 | Joback Calculated Property |
| Cp,gas | 407.29 | J/mol×K | 727.54 | Joback Calculated Property |
| Cp,gas | 418.53 | J/mol×K | 767.10 | Joback Calculated Property |
| Cp,gas | 428.88 | J/mol×K | 806.65 | Joback Calculated Property |
| Cp,gas | 438.36 | J/mol×K | 846.20 | Joback Calculated Property |
| Cp,gas | 446.99 | J/mol×K | 885.75 | Joback Calculated Property |
| Cp,gas | 454.81 | J/mol×K | 925.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Nitrobenzoic acid, n-propyl ester.
Sources
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