- InChI
- InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H/i2D,5D,6D
- InChI Key
- RCIBIGQXGCBBCT-UJESMPABSA-N
- Formula
- C7H2D3N
- SMILES
- [C-]#[N+]c1ccccc1
- Molecular Weight1
- 106.14
- CAS
- 51524-87-9
- 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 |
|---|---|---|---|
| ΔfG° | 253.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 213.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.93 | kJ/mol | Joback Calculated Property |
| IE | 9.90 ± 0.20 | eV | NIST |
| log10WS | -4.22 | Crippen Calculated Property | |
| logPoct/wat | 2.237 | Crippen Calculated Property | |
| McVol | 87.110 | ml/mol | McGowan Calculated Property |
| Pc | 3985.56 | kPa | Joback Calculated Property |
| Tboil | 488.32 | K | Joback Calculated Property |
| Tc | 724.27 | K | Joback Calculated Property |
| Tfus | 260.06 | K | Joback Calculated Property |
| Vc | 0.345 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [161.30; 206.96] | J/mol×K | [488.32; 724.27] | 
|
| Cp,gas | 161.30 | J/mol×K | 488.32 | Joback Calculated Property |
| Cp,gas | 170.44 | J/mol×K | 527.64 | Joback Calculated Property |
| Cp,gas | 178.93 | J/mol×K | 566.97 | Joback Calculated Property |
| Cp,gas | 186.79 | J/mol×K | 606.29 | Joback Calculated Property |
| Cp,gas | 194.06 | J/mol×K | 645.62 | Joback Calculated Property |
| Cp,gas | 200.77 | J/mol×K | 684.94 | Joback Calculated Property |
| Cp,gas | 206.96 | J/mol×K | 724.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isocyanobenzene-2,4,6-d3.
Sources
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