- InChI
- InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
- InChI Key
- IBQREHJPMPCXQA-UHFFFAOYSA-N
- Formula
- C9H8N2O6
- SMILES
-
CCOC(=O)c1cc([N+](=O)[O-])cc([
N+](=O)[O-])c1 - Molecular Weight1
- 240.17
- CAS
- 618-71-3
- Other Names
-
- Benzoic acid, 3,5-dinitro-, ethyl 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° | -44.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -281.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.57 | kJ/mol | Joback Calculated Property |
| log10WS | -3.43 | Crippen Calculated Property | |
| logPoct/wat | 1.680 | Crippen Calculated Property | |
| McVol | 156.190 | ml/mol | McGowan Calculated Property |
| Pc | 3415.86 | kPa | Joback Calculated Property |
| Inp | [1752.00; 1833.00] |
|
|
| Inp | 1757.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1767.00 | NIST | |
| Inp | 1781.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1752.00 | NIST | |
| Inp | 1762.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Inp | 1755.00 | NIST | |
| Inp | Outlier 1833.00 | NIST | |
| Inp | 1761.00 | NIST | |
| Inp | 1752.00 | NIST | |
| Inp | 1752.00 | NIST | |
| Inp | 1757.00 | NIST | |
| I | [2739.00; 2792.00] |
|
|
| I | 2739.00 | NIST | |
| I | 2764.00 | NIST | |
| I | 2781.00 | NIST | |
| I | 2753.00 | NIST | |
| I | 2774.00 | NIST | |
| I | 2792.00 | NIST | |
| I | 2753.00 | NIST | |
| I | 2749.00 | NIST | |
| I | 2739.00 | NIST | |
| I | 2792.00 | NIST | |
| Tboil | 821.93 | K | Joback Calculated Property |
| Tc | 1082.48 | K | Joback Calculated Property |
| Tfus | 602.03 | K | Joback Calculated Property |
| Vc | 0.620 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [427.66; 468.12] | J/mol×K | [821.93; 1082.48] |
|
| Cp,gas | 427.66 | J/mol×K | 821.93 | Joback Calculated Property |
| Cp,gas | 436.84 | J/mol×K | 865.36 | Joback Calculated Property |
| Cp,gas | 445.02 | J/mol×K | 908.78 | Joback Calculated Property |
| Cp,gas | 452.21 | J/mol×K | 952.21 | Joback Calculated Property |
| Cp,gas | 458.45 | J/mol×K | 995.63 | Joback Calculated Property |
| Cp,gas | 463.74 | J/mol×K | 1039.06 | Joback Calculated Property |
| Cp,gas | 468.12 | J/mol×K | 1082.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl 3,5-dinitrobenzoate.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.