- InChI
- InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
- InChI Key
- SSDNULNTQAUNFQ-UHFFFAOYSA-N
- Formula
- C7H3N3O4
- SMILES
-
N#Cc1cc([N+](=O)[O-])cc([N+](=
O)[O-])c1 - Molecular Weight1
- 193.12
- CAS
- 4110-35-4
- Other Names
-
- 3,5-Dinitrobenzonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 |
|---|---|---|---|
| EA | 2.16 ± 0.10 | eV | NIST |
| ΔfG° | 305.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 169.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.44 | kJ/mol | Joback Calculated Property |
| log10WS | -3.13 | Crippen Calculated Property | |
| logPoct/wat | 1.375 | Crippen Calculated Property | |
| McVol | 121.950 | ml/mol | McGowan Calculated Property |
| Pc | 3955.54 | kPa | Joback Calculated Property |
| Tboil | 801.96 | K | Joback Calculated Property |
| Tc | 1084.43 | K | Joback Calculated Property |
| Tfus | 572.32 | K | Joback Calculated Property |
| Vc | 0.509 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [301.41; 331.29] | J/mol×K | [801.96; 1084.43] | 
|
| Cp,gas | 301.41 | J/mol×K | 801.96 | Joback Calculated Property |
| Cp,gas | 308.14 | J/mol×K | 849.04 | Joback Calculated Property |
| Cp,gas | 314.11 | J/mol×K | 896.12 | Joback Calculated Property |
| Cp,gas | 319.35 | J/mol×K | 943.19 | Joback Calculated Property |
| Cp,gas | 323.93 | J/mol×K | 990.27 | Joback Calculated Property |
| Cp,gas | 327.90 | J/mol×K | 1037.35 | Joback Calculated Property |
| Cp,gas | 331.29 | J/mol×K | 1084.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 3,5-dinitro-.
Sources
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