- InChI
- InChI=1S/C10H10N2O6/c1-6(2)18-10(13)7-3-8(11(14)15)5-9(4-7)12(16)17/h3-6H,1-2H3
- InChI Key
- FAYNAMQMBONHIQ-UHFFFAOYSA-N
- Formula
- C10H10N2O6
- SMILES
-
CC(C)OC(=O)c1cc([N+](=O)[O-])c
c([N+](=O)[O-])c1 - Molecular Weight1
- 254.20
- CAS
- 10477-99-3
- Other Names
-
- Benzoic acid, 3,5-dinitro, 1-methylethyl 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° | -38.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -307.74 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.40 | kJ/mol | Joback Calculated Property |
| log10WS | -3.96 | Crippen Calculated Property | |
| logPoct/wat | 2.068 | Crippen Calculated Property | |
| McVol | 170.280 | ml/mol | McGowan Calculated Property |
| Pc | 3089.85 | kPa | Joback Calculated Property |
| Inp | [1783.00; 1800.00] |
|
|
| Inp | 1783.00 | NIST | |
| Inp | 1788.00 | NIST | |
| Inp | Outlier 1800.00 | NIST | |
| Inp | 1785.00 | NIST | |
| Inp | 1783.00 | NIST | |
| Inp | 1785.00 | NIST | |
| I | [2738.00; 2781.00] |
|
|
| I | 2738.00 | NIST | |
| I | 2759.00 | NIST | |
| I | 2781.00 | NIST | |
| I | 2746.00 | NIST | |
| I | 2738.00 | NIST | |
| I | 2746.00 | NIST | |
| Tboil | 844.37 | K | Joback Calculated Property |
| Tc | 1104.14 | K | Joback Calculated Property |
| Tfus | 598.30 | K | Joback Calculated Property |
| Vc | 0.669 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [480.95; 523.94] | J/mol×K | [844.37; 1104.14] |
|
| Cp,gas | 480.95 | J/mol×K | 844.37 | Joback Calculated Property |
| Cp,gas | 490.75 | J/mol×K | 887.66 | Joback Calculated Property |
| Cp,gas | 499.45 | J/mol×K | 930.96 | Joback Calculated Property |
| Cp,gas | 507.10 | J/mol×K | 974.25 | Joback Calculated Property |
| Cp,gas | 513.71 | J/mol×K | 1017.55 | Joback Calculated Property |
| Cp,gas | 519.31 | J/mol×K | 1060.84 | Joback Calculated Property |
| Cp,gas | 523.94 | J/mol×K | 1104.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dinitro, isopropyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.