- InChI
- InChI=1S/C16H15NO4/c1-2-15(12-6-4-3-5-7-12)16(18)21-14-10-8-13(9-11-14)17(19)20/h3-11,15H,2H2,1H3
- InChI Key
- COAYZKDYHOUBLT-UHFFFAOYSA-N
- Formula
- C16H15NO4
- SMILES
-
CCC(C(=O)Oc1ccc([N+](=O)[O-])c
c1)c1ccccc1 - Molecular Weight1
- 285.29
- 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.
- 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° | 98.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -172.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.78 | kJ/mol | Joback Calculated Property |
| log10WS | -4.85 | Crippen Calculated Property | |
| logPoct/wat | 3.694 | Crippen Calculated Property | |
| McVol | 213.640 | ml/mol | McGowan Calculated Property |
| Pc | 2400.57 | kPa | Joback Calculated Property |
| Inp | [2315.00; 2315.00] |
|
|
| Inp | 2315.00 | NIST | |
| Inp | 2315.00 | NIST | |
| Tboil | 851.51 | K | Joback Calculated Property |
| Tc | 1106.83 | K | Joback Calculated Property |
| Tfus | 536.21 | K | Joback Calculated Property |
| Vc | 0.816 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [619.64; 678.60] | J/mol×K | [851.51; 1106.83] |
|
| Cp,gas | 619.64 | J/mol×K | 851.51 | Joback Calculated Property |
| Cp,gas | 632.50 | J/mol×K | 894.06 | Joback Calculated Property |
| Cp,gas | 644.05 | J/mol×K | 936.62 | Joback Calculated Property |
| Cp,gas | 654.36 | J/mol×K | 979.17 | Joback Calculated Property |
| Cp,gas | 663.51 | J/mol×K | 1021.72 | Joback Calculated Property |
| Cp,gas | 671.56 | J/mol×K | 1064.27 | Joback Calculated Property |
| Cp,gas | 678.60 | J/mol×K | 1106.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 2-phenyl-, 4-nitrophenyl ester.
Sources
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