- InChI
- InChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3
- InChI Key
- TZTSOMWOQWNAND-UHFFFAOYSA-N
- Formula
- C6H5
- SMILES
- [CH2]C#CC#CC
- Molecular Weight1
- 77.10
- CAS
- 116138-99-9
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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 | 0.1441 | Relay (... Calculated Property | |
| PAff | 819.10 | kJ/mol | NIST |
| BasG | 786.60 | kJ/mol | NIST |
| ΔfG° | 457.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 480.17 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 19.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.36 | kJ/mol | Relay (... Calculated Property |
| IE | 7.77 | eV | Relay (... Calculated Property |
| log10WS | -1.26 | Relay (... Calculated Property | |
| logPoct/wat | 0.847 | Crippen Calculated Property | |
| McVol | 76.050 | ml/mol | McGowan Calculated Property |
| Pc | 4890.21 | kPa | Joback Calculated Property |
| Tboil | 394.61 | K | Relay (... Calculated Property |
| Tc | 521.50 | K | Relay (... Calculated Property |
| Tfus | 277.42 | K | Relay (... Calculated Property |
| Vc | 0.285 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [110.51; 144.76] | J/mol×K | [353.98; 569.21] | 
|
| Cp,gas | 110.51 | J/mol×K | 353.98 | Joback Calculated Property |
| Cp,gas | 117.25 | J/mol×K | 389.85 | Joback Calculated Property |
| Cp,gas | 123.52 | J/mol×K | 425.72 | Joback Calculated Property |
| Cp,gas | 129.38 | J/mol×K | 461.59 | Joback Calculated Property |
| Cp,gas | 134.84 | J/mol×K | 497.46 | Joback Calculated Property |
| Cp,gas | 139.96 | J/mol×K | 533.33 | Joback Calculated Property |
| Cp,gas | 144.76 | J/mol×K | 569.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to CH3-CC-CC-CH2.
Sources
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