- InChI
- InChI=1S/C16H12N2O5/c1-11(12-4-2-6-14(9-12)17(20)21)8-16(19)13-5-3-7-15(10-13)18(22)23/h2-10H,1H3/b11-8+
- InChI Key
- HYANPVXCNXDNLW-DHZHZOJOSA-N
- Formula
- C16H12N2O5
- SMILES
-
CC(=CC(=O)c1cccc([N+](=O)[O-])
c1)c1cccc([N+](=O)[O-])c1 - Molecular Weight1
- 312.28
- CAS
- 7509-22-0
- 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 | 0.8039 | Relay (1.0) Calculated Property | |
| ΔfG° | 303.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 35.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 117.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.789 | Crippen Calculated Property | |
| McVol | 220.890 | ml/mol | McGowan Calculated Property |
| Pc | 2555.92 | kPa | Joback Calculated Property |
| Tboil | 640.39 | K | Relay (1.0) Calculated Property |
| Tc | 995.26 | K | Relay (1.0) Calculated Property |
| Tfus | 388.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.760 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [650.15; 701.16] | J/mol×K | [990.39; 1272.10] | 
|
| Cp,gas | 650.15 | J/mol×K | 990.39 | Joback Calculated Property |
| Cp,gas | 660.20 | J/mol×K | 1037.34 | Joback Calculated Property |
| Cp,gas | 669.42 | J/mol×K | 1084.29 | Joback Calculated Property |
| Cp,gas | 677.96 | J/mol×K | 1131.25 | Joback Calculated Property |
| Cp,gas | 685.99 | J/mol×K | 1178.20 | Joback Calculated Property |
| Cp,gas | 693.67 | J/mol×K | 1225.15 | Joback Calculated Property |
| Cp,gas | 701.16 | J/mol×K | 1272.10 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (2E)-1,3-bis(3-nitrophenyl)-2-buten-1-one.
Sources
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