- InChI
- InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1D
- InChI Key
- UEXCJVNBTNXOEH-MICDWDOJSA-N
- Formula
- C8H5D
- SMILES
- C#Cc1ccccc1
- Molecular Weight1
- 103.14
- 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 | 0.2526 | Relay (1.0) Calculated Property | |
| ΔfG° | 351.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 330.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.668 | Crippen Calculated Property | |
| McVol | 91.220 | ml/mol | McGowan Calculated Property |
| Pc | 4403.25 | kPa | Joback Calculated Property |
| Tboil | 415.48 | K | Relay (1.0) Calculated Property |
| Tc | 642.44 | K | Relay (1.0) Calculated Property |
| Tfus | 234.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.317 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.68; 204.88] | J/mol×K | [399.24; 625.47] | 
|
| Cp,gas | 149.68 | J/mol×K | 399.24 | Joback Calculated Property |
| Cp,gas | 160.67 | J/mol×K | 436.95 | Joback Calculated Property |
| Cp,gas | 170.89 | J/mol×K | 474.65 | Joback Calculated Property |
| Cp,gas | 180.38 | J/mol×K | 512.36 | Joback Calculated Property |
| Cp,gas | 189.18 | J/mol×K | 550.06 | Joback Calculated Property |
| Cp,gas | 197.33 | J/mol×K | 587.77 | Joback Calculated Property |
| Cp,gas | 204.88 | J/mol×K | 625.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, beta-deuteroethynyl-.
Sources
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