- InChI
- InChI=1S/C15H13NO4/c1-11(12-5-3-2-4-6-12)20-15(17)13-7-9-14(10-8-13)16(18)19/h2-11H,1H3
- InChI Key
- HVSDVQCMFAIRJJ-UHFFFAOYSA-N
- Formula
- C15H13NO4
- SMILES
-
CC(OC(=O)c1ccc([N+](=O)[O-])cc
1)c1ccccc1 - Molecular Weight1
- 271.27
- 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° | 89.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -152.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.56 | kJ/mol | Joback Calculated Property |
| log10WS | -4.86 | Crippen Calculated Property | |
| logPoct/wat | 3.513 | Crippen Calculated Property | |
| McVol | 199.550 | ml/mol | McGowan Calculated Property |
| Pc | 2643.39 | kPa | Joback Calculated Property |
| Inp | [2084.00; 2155.00] |
|
|
| Inp | 2084.00 | NIST | |
| Inp | 2103.00 | NIST | |
| Inp | 2119.00 | NIST | |
| Inp | 2137.00 | NIST | |
| Inp | 2155.00 | NIST | |
| Inp | 2112.00 | NIST | |
| Inp | 2123.00 | NIST | |
| Inp | 2084.00 | NIST | |
| Tboil | 828.63 | K | Joback Calculated Property |
| Tc | 1089.25 | K | Joback Calculated Property |
| Tfus | 524.94 | K | Joback Calculated Property |
| Vc | 0.759 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [564.92; 622.41] | J/mol×K | [828.63; 1089.25] |
|
| Cp,gas | 564.92 | J/mol×K | 828.63 | Joback Calculated Property |
| Cp,gas | 577.56 | J/mol×K | 872.07 | Joback Calculated Property |
| Cp,gas | 588.88 | J/mol×K | 915.50 | Joback Calculated Property |
| Cp,gas | 598.95 | J/mol×K | 958.94 | Joback Calculated Property |
| Cp,gas | 607.85 | J/mol×K | 1002.38 | Joback Calculated Property |
| Cp,gas | 615.64 | J/mol×K | 1045.82 | Joback Calculated Property |
| Cp,gas | 622.41 | J/mol×K | 1089.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 1-phenylethyl ester.
Sources
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