- InChI
- InChI=1S/C11H11NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h2,4-7H,1,3,8H2
- InChI Key
- DFDRWMPCODKLTO-UHFFFAOYSA-N
- Formula
- C11H11NO4
- SMILES
-
C=CCCOC(=O)c1ccc([N+](=O)[O-])
cc1 - Molecular Weight1
- 221.21
- Other Names
-
- 3-Butenyl 4-nitrobenzoate
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | 33.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -175.44 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.09 | kJ/mol | Joback Calculated Property |
| log10WS | -3.47 | Crippen Calculated Property | |
| logPoct/wat | 2.328 | Crippen Calculated Property | |
| McVol | 162.650 | ml/mol | McGowan Calculated Property |
| Pc | 2896.73 | kPa | Joback Calculated Property |
| Inp | [1675.00; 1678.00] |
|
|
| Inp | 1675.00 | NIST | |
| Inp | 1678.00 | NIST | |
| I | [2522.00; 2529.00] |
|
|
| I | 2522.00 | NIST | |
| I | 2529.00 | NIST | |
| Tboil | 707.55 | K | Joback Calculated Property |
| Tc | 944.79 | K | Joback Calculated Property |
| Tfus | 466.68 | K | Joback Calculated Property |
| Vc | 0.630 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [422.09; 481.02] | J/mol×K | [707.55; 944.79] |
|
| Cp,gas | 422.09 | J/mol×K | 707.55 | Joback Calculated Property |
| Cp,gas | 434.15 | J/mol×K | 747.09 | Joback Calculated Property |
| Cp,gas | 445.26 | J/mol×K | 786.63 | Joback Calculated Property |
| Cp,gas | 455.47 | J/mol×K | 826.17 | Joback Calculated Property |
| Cp,gas | 464.81 | J/mol×K | 865.71 | Joback Calculated Property |
| Cp,gas | 473.32 | J/mol×K | 905.25 | Joback Calculated Property |
| Cp,gas | 481.02 | J/mol×K | 944.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 3-butenyl ester.
Sources
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