- InChI
- InChI=1S/C11H10N2O6/c1-2-3-4-19-11(14)8-5-9(12(15)16)7-10(6-8)13(17)18/h2-3,5-7H,4H2,1H3/b3-2+
- InChI Key
- WFJDNVCWKBAFND-NSCUHMNNSA-N
- Formula
- C11H10N2O6
- SMILES
-
CC=CCOC(=O)c1cc([N+](=O)[O-])c
c([N+](=O)[O-])c1 - Molecular Weight1
- 266.21
- Other Names
-
- Benzoic acid, 3,5-dinitro, (E)-2-butenyl ester
- 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° | 52.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -205.88 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.98 | kJ/mol | Joback Calculated Property |
| log10WS | -4.13 | Crippen Calculated Property | |
| logPoct/wat | 2.236 | Crippen Calculated Property | |
| McVol | 180.070 | ml/mol | McGowan Calculated Property |
| Pc | 2918.68 | kPa | Joback Calculated Property |
| Inp | [1948.00; 2048.00] |
|
|
| Inp | 1948.00 | NIST | |
| Inp | 1956.00 | NIST | |
| Inp | 1967.00 | NIST | |
| Inp | 2048.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Inp | 2048.00 | NIST | |
| Inp | 1948.00 | NIST | |
| I | [2972.00; 3009.00] |
|
|
| I | 2972.00 | NIST | |
| I | 2989.00 | NIST | |
| I | 3009.00 | NIST | |
| I | 2997.00 | NIST | |
| I | 2997.00 | NIST | |
| I | 2972.00 | NIST | |
| Tboil | 871.85 | K | Joback Calculated Property |
| Tc | 1130.79 | K | Joback Calculated Property |
| Tfus | 619.49 | K | Joback Calculated Property |
| Vc | 0.712 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [506.00; 550.09] | J/mol×K | [871.85; 1130.79] |
|
| Cp,gas | 506.00 | J/mol×K | 871.85 | Joback Calculated Property |
| Cp,gas | 515.56 | J/mol×K | 915.01 | Joback Calculated Property |
| Cp,gas | 524.15 | J/mol×K | 958.16 | Joback Calculated Property |
| Cp,gas | 531.84 | J/mol×K | 1001.32 | Joback Calculated Property |
| Cp,gas | 538.69 | J/mol×K | 1044.48 | Joback Calculated Property |
| Cp,gas | 544.76 | J/mol×K | 1087.63 | Joback Calculated Property |
| Cp,gas | 550.09 | J/mol×K | 1130.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-But-2-enyl 3,5-dinitrobenzoate.
Sources
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