- InChI
- InChI=1S/C10H10N2O6/c1-2-3-18-10(13)7-4-8(11(14)15)6-9(5-7)12(16)17/h4-6H,2-3H2,1H3
- InChI Key
- DAUPVRJTSBTYTP-UHFFFAOYSA-N
- Formula
- C10H10N2O6
- SMILES
-
CCCOC(=O)c1cc([N+](=O)[O-])cc(
[N+](=O)[O-])c1 - Molecular Weight1
- 254.20
- CAS
- 10478-00-9
- 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° | -36.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -302.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 40.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.79 | kJ/mol | Joback Calculated Property |
| log10WS | -3.85 | Crippen Calculated Property | |
| logPoct/wat | 2.070 | Crippen Calculated Property | |
| McVol | 170.280 | ml/mol | McGowan Calculated Property |
| Pc | 3062.55 | kPa | Joback Calculated Property |
| Inp | [1846.00; 1892.00] |
|
|
| Inp | 1846.00 | NIST | |
| Inp | 1853.00 | NIST | |
| Inp | 1860.00 | NIST | |
| Inp | 1874.00 | NIST | |
| Inp | Outlier 1892.00 | NIST | |
| Inp | 1853.00 | NIST | |
| Inp | 1853.00 | NIST | |
| Inp | 1846.00 | NIST | |
| I | [2784.00; 2826.00] |
|
|
| I | 2784.00 | NIST | |
| I | 2809.00 | NIST | |
| I | 2826.00 | NIST | |
| I | 2803.00 | NIST | |
| I | 2784.00 | NIST | |
| I | 2803.00 | NIST | |
| Tboil | 844.81 | K | Joback Calculated Property |
| Tc | 1100.00 | K | Joback Calculated Property |
| Tfus | 613.30 | K | Joback Calculated Property |
| Vc | 0.675 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [480.32; 523.24] | J/mol×K | [844.81; 1100.00] |
|
| Cp,gas | 480.32 | J/mol×K | 844.81 | Joback Calculated Property |
| Cp,gas | 489.98 | J/mol×K | 887.34 | Joback Calculated Property |
| Cp,gas | 498.59 | J/mol×K | 929.87 | Joback Calculated Property |
| Cp,gas | 506.20 | J/mol×K | 972.40 | Joback Calculated Property |
| Cp,gas | 512.83 | J/mol×K | 1014.94 | Joback Calculated Property |
| Cp,gas | 518.50 | J/mol×K | 1057.47 | Joback Calculated Property |
| Cp,gas | 523.24 | J/mol×K | 1100.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to propyl 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.