- InChI
- InChI=1S/C12H13NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h2,5-8H,1,3-4,9H2
- InChI Key
- UFYGZXVKAMZTBH-UHFFFAOYSA-N
- Formula
- C12H13NO4
- SMILES
-
C=CCCCOC(=O)c1ccc([N+](=O)[O-]
)cc1 - Molecular Weight1
- 235.24
- Other Names
-
- 4-Pentenyl 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 | 0.7171 | Relay (1.0) Calculated Property | |
| ΔfG° | 42.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -260.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.718 | Crippen Calculated Property | |
| McVol | 176.740 | ml/mol | McGowan Calculated Property |
| Pc | 2619.09 | kPa | Joback Calculated Property |
| Inp | [1783.00; 1804.00] |
|
|
| Inp | 1783.00 | NIST | |
| Inp | 1793.00 | NIST | |
| Inp | 1804.00 | NIST | |
| Inp | 1791.00 | NIST | |
| I | [2638.00; 2684.00] |
|
|
| I | 2642.00 | NIST | |
| I | 2662.00 | NIST | |
| I | 2684.00 | NIST | |
| I | 2638.00 | NIST | |
| Tboil | 601.42 | K | Relay (1.0) Calculated Property |
| Tc | 825.00 | K | Relay (1.0) Calculated Property |
| Tfus | 304.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.617 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [473.28; 535.09] | J/mol×K | [730.43; 963.14] |
|
| Cp,gas | 473.28 | J/mol×K | 730.43 | Joback Calculated Property |
| Cp,gas | 485.87 | J/mol×K | 769.21 | Joback Calculated Property |
| Cp,gas | 497.50 | J/mol×K | 808.00 | Joback Calculated Property |
| Cp,gas | 508.20 | J/mol×K | 846.78 | Joback Calculated Property |
| Cp,gas | 518.01 | J/mol×K | 885.57 | Joback Calculated Property |
| Cp,gas | 526.96 | J/mol×K | 924.35 | Joback Calculated Property |
| Cp,gas | 535.09 | J/mol×K | 963.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 4-pentenyl ester.
Sources
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