- InChI
- InChI=1S/C17H17NO4/c19-17(9-5-4-8-14-6-2-1-3-7-14)22-16-12-10-15(11-13-16)18(20)21/h1-3,6-7,10-13H,4-5,8-9H2
- InChI Key
- ZYOACALDCIBHLM-UHFFFAOYSA-N
- Formula
- C17H17NO4
- SMILES
-
O=C(CCCCc1ccccc1)Oc1ccc([N+](=
O)[O-])cc1 - Molecular Weight1
- 299.32
- 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.
- 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 | 0.8408 | Relay (1.0) Calculated Property | |
| ΔfG° | 109.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -235.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.913 | Crippen Calculated Property | |
| McVol | 227.730 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | [2595.00; 2595.00] |
|
|
| Inp | 2595.00 | NIST | |
| Inp | 2595.00 | NIST | |
| Tboil | 652.56 | K | Relay (1.0) Calculated Property |
| Tc | 934.21 | K | Relay (1.0) Calculated Property |
| Tfus | 345.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.815 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [674.68; 734.58] | J/mol×K | [874.83; 1121.49] |
|
| Cp,gas | 674.68 | J/mol×K | 874.83 | Joback Calculated Property |
| Cp,gas | 687.54 | J/mol×K | 915.94 | Joback Calculated Property |
| Cp,gas | 699.15 | J/mol×K | 957.05 | Joback Calculated Property |
| Cp,gas | 709.59 | J/mol×K | 998.16 | Joback Calculated Property |
| Cp,gas | 718.93 | J/mol×K | 1039.27 | Joback Calculated Property |
| Cp,gas | 727.23 | J/mol×K | 1080.38 | Joback Calculated Property |
| Cp,gas | 734.58 | J/mol×K | 1121.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, 4-nitrophenyl ester.
Sources
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