- InChI
- InChI=1S/C13H15NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h3-4,6-9H,2,5,10H2,1H3/b4-3+
- InChI Key
- AGMSPQYTEWLJLC-ONEGZZNKSA-N
- Formula
- C13H15NO4
- SMILES
-
CCC=CCCOC(=O)c1ccc([N+](=O)[O-
])cc1 - Molecular Weight1
- 249.26
- Other Names
-
- (E)-3-Hexenyl 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° | 43.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -224.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.18 | kJ/mol | Joback Calculated Property |
| log10WS | -4.31 | Crippen Calculated Property | |
| logPoct/wat | 3.108 | Crippen Calculated Property | |
| McVol | 190.830 | ml/mol | McGowan Calculated Property |
| Pc | 2402.92 | kPa | Joback Calculated Property |
| Inp | [1884.00; 1907.00] |
|
|
| Inp | 1884.00 | NIST | |
| Inp | 1897.00 | NIST | |
| Inp | 1907.00 | NIST | |
| Inp | 1904.00 | NIST | |
| I | [2701.00; 2739.00] |
|
|
| I | 2701.00 | NIST | |
| I | 2718.00 | NIST | |
| I | 2739.00 | NIST | |
| I | 2706.00 | NIST | |
| I | 2701.00 | NIST | |
| Tboil | 760.79 | K | Joback Calculated Property |
| Tc | 993.55 | K | Joback Calculated Property |
| Tfus | 485.90 | K | Joback Calculated Property |
| Vc | 0.742 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [525.56; 590.24] | J/mol×K | [760.79; 993.55] |
|
| Cp,gas | 525.56 | J/mol×K | 760.79 | Joback Calculated Property |
| Cp,gas | 538.62 | J/mol×K | 799.58 | Joback Calculated Property |
| Cp,gas | 550.70 | J/mol×K | 838.38 | Joback Calculated Property |
| Cp,gas | 561.86 | J/mol×K | 877.17 | Joback Calculated Property |
| Cp,gas | 572.13 | J/mol×K | 915.96 | Joback Calculated Property |
| Cp,gas | 581.57 | J/mol×K | 954.76 | Joback Calculated Property |
| Cp,gas | 590.24 | J/mol×K | 993.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, (E)-3-hexenyl ester.
Sources
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