- InChI
- InChI=1S/C13H10N2O4/c16-14(17)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(18)19/h1-8H,9H2
- InChI Key
- NABSHCGXYOFMDL-UHFFFAOYSA-N
- Formula
- C13H10N2O4
- SMILES
-
O=[N+]([O-])c1ccccc1Cc1ccccc1[
N+](=O)[O-] - Molecular Weight1
- 258.23
- CAS
- 21540-57-8
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7083 | Relay (1.0) Calculated Property | |
| ΔfG° | 335.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 162.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.094 | Crippen Calculated Property | |
| McVol | 181.350 | ml/mol | McGowan Calculated Property |
| Pc | 3052.41 | kPa | Joback Calculated Property |
| Inp | [2024.80; 2077.00] |
|
|
| Inp | 2024.80 | NIST | |
| Inp | 2077.00 | NIST | |
| Inp | 2024.80 | NIST | |
| Inp | 2077.00 | NIST | |
| Tboil | 621.80 | K | Relay (1.0) Calculated Property |
| Tc | 932.73 | K | Relay (1.0) Calculated Property |
| Tfus | 361.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.628 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [510.84; 561.33] | J/mol×K | [863.84; 1147.82] |
|
| Cp,gas | 510.84 | J/mol×K | 863.84 | Joback Calculated Property |
| Cp,gas | 521.82 | J/mol×K | 911.17 | Joback Calculated Property |
| Cp,gas | 531.63 | J/mol×K | 958.50 | Joback Calculated Property |
| Cp,gas | 540.36 | J/mol×K | 1005.83 | Joback Calculated Property |
| Cp,gas | 548.15 | J/mol×K | 1053.16 | Joback Calculated Property |
| Cp,gas | 555.09 | J/mol×K | 1100.49 | Joback Calculated Property |
| Cp,gas | 561.33 | J/mol×K | 1147.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,1'-methylenebis[2-nitro-.
Sources
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