- InChI
- InChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2
- InChI Key
- ULVFRRGXEDYWEM-UHFFFAOYSA-N
- Formula
- C14H10N2O6
- SMILES
-
O=C(OCc1ccccc1)c1cc([N+](=O)[O
-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 302.24
- CAS
- 10478-07-6
- Other Names
-
- Benzyl 3,5-dinitrobenzoate
- Benzoic acid, 3,5-dinitro, benzyl 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.
- 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° | 109.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -148.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.97 | kJ/mol | Joback Calculated Property |
| log10WS | -5.13 | Crippen Calculated Property | |
| logPoct/wat | 2.860 | Crippen Calculated Property | |
| McVol | 202.880 | ml/mol | McGowan Calculated Property |
| Pc | 2890.51 | kPa | Joback Calculated Property |
| Inp | [2325.00; 2377.00] |
|
|
| Inp | 2325.00 | NIST | |
| Inp | 2342.00 | NIST | |
| Inp | 2357.00 | NIST | |
| Inp | 2377.00 | NIST | |
| Inp | 2325.00 | NIST | |
| Inp | 2358.00 | NIST | |
| Inp | 2368.00 | NIST | |
| Inp | 2325.00 | NIST | |
| Inp | 2358.00 | NIST | |
| Tboil | 963.01 | K | Joback Calculated Property |
| Tc | 1238.81 | K | Joback Calculated Property |
| Tfus | 684.80 | K | Joback Calculated Property |
| Vc | 0.791 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [591.56; 625.19] | J/mol×K | [963.01; 1238.81] |
|
| Cp,gas | 591.56 | J/mol×K | 963.01 | Joback Calculated Property |
| Cp,gas | 600.00 | J/mol×K | 1008.98 | Joback Calculated Property |
| Cp,gas | 607.20 | J/mol×K | 1054.94 | Joback Calculated Property |
| Cp,gas | 613.25 | J/mol×K | 1100.91 | Joback Calculated Property |
| Cp,gas | 618.21 | J/mol×K | 1146.88 | Joback Calculated Property |
| Cp,gas | 622.17 | J/mol×K | 1192.85 | Joback Calculated Property |
| Cp,gas | 625.19 | J/mol×K | 1238.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dinitro-, phenylmethyl ester.
Sources
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