- InChI
- InChI=1S/C11H11NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h2-7H,8H2,1H3/b3-2+
- InChI Key
- IFYMPHLEENWYIT-NSCUHMNNSA-N
- Formula
- C11H11NO4
- SMILES
-
CC=CCOC(=O)c1ccc([N+](=O)[O-])
cc1 - Molecular Weight1
- 221.21
- Other Names
-
- (E)-2-Butenyl 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 | 0.6495 | Relay (1.0) Calculated Property | |
| ΔfG° | 26.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -252.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.328 | Crippen Calculated Property | |
| McVol | 162.650 | ml/mol | McGowan Calculated Property |
| Pc | 2928.17 | kPa | Joback Calculated Property |
| Inp | [1706.00; 1728.00] |
|
|
| Inp | 1706.00 | NIST | |
| Inp | 1716.00 | NIST | |
| Inp | Outlier 1728.00 | NIST | |
| Inp | 1709.00 | NIST | |
| Inp | 1709.00 | NIST | |
| Inp | 1706.00 | NIST | |
| I | [2562.00; 2606.00] |
|
|
| I | 2569.00 | NIST | |
| I | 2586.00 | NIST | |
| I | 2606.00 | NIST | |
| I | 2562.00 | NIST | |
| I | 2562.00 | NIST | |
| I | 2569.00 | NIST | |
| Tboil | 575.75 | K | Relay (1.0) Calculated Property |
| Tc | 810.23 | K | Relay (1.0) Calculated Property |
| Tfus | 319.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.562 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [421.70; 480.85] | J/mol×K | [715.03; 956.93] |
|
| Cp,gas | 421.70 | J/mol×K | 715.03 | Joback Calculated Property |
| Cp,gas | 433.77 | J/mol×K | 755.35 | Joback Calculated Property |
| Cp,gas | 444.88 | J/mol×K | 795.66 | Joback Calculated Property |
| Cp,gas | 455.10 | J/mol×K | 835.98 | Joback Calculated Property |
| Cp,gas | 464.47 | J/mol×K | 876.29 | Joback Calculated Property |
| Cp,gas | 473.04 | J/mol×K | 916.61 | Joback Calculated Property |
| Cp,gas | 480.85 | J/mol×K | 956.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, (E)-2-butenyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.