- InChI
- InChI=1S/C16H12N2O5/c1-11-14(9-13(17(20)21)10-15(11)18(22)23)16(19)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+
- InChI Key
- LJAPVXYKCUGLLE-BQYQJAHWSA-N
- Formula
- C16H12N2O5
- SMILES
-
Cc1c(C(=O)C=Cc2ccccc2)cc([N+](
=O)[O-])cc1[N+](=O)[O-] - Molecular Weight1
- 312.28
- CAS
- 5333-00-6
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7846 | Relay (1.0) Calculated Property | |
| ΔfG° | 302.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 56.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.708 | Crippen Calculated Property | |
| McVol | 220.890 | ml/mol | McGowan Calculated Property |
| Pc | 2505.01 | kPa | Joback Calculated Property |
| Tboil | 645.25 | K | Relay (1.0) Calculated Property |
| Tc | 993.50 | K | Relay (1.0) Calculated Property |
| Tfus | 399.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.744 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [648.52; 697.12] | J/mol×K | [995.49; 1274.07] | 
|
| Cp,gas | 648.52 | J/mol×K | 995.49 | Joback Calculated Property |
| Cp,gas | 658.31 | J/mol×K | 1041.92 | Joback Calculated Property |
| Cp,gas | 667.23 | J/mol×K | 1088.35 | Joback Calculated Property |
| Cp,gas | 675.44 | J/mol×K | 1134.78 | Joback Calculated Property |
| Cp,gas | 683.06 | J/mol×K | 1181.21 | Joback Calculated Property |
| Cp,gas | 690.24 | J/mol×K | 1227.64 | Joback Calculated Property |
| Cp,gas | 697.12 | J/mol×K | 1274.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2'-Methyl-3',5'-dinitro-chalcone.
Sources
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