- InChI
- InChI=1S/C8H12/c1-5-6-7-8(2,3)4/h1,6-7H,2-4H3/b7-6+
- InChI Key
- HTRVREURCYRGAX-VOTSOKGWSA-N
- Formula
- C8H12
- SMILES
- C#CC=CC(C)(C)C
- Molecular Weight1
- 108.18
- CAS
- 80033-71-2
- 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).
- 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 | 0.1819 | Relay (1.0) Calculated Property | |
| ΔfG° | 322.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 166.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.222 | Crippen Calculated Property | |
| McVol | 110.680 | ml/mol | McGowan Calculated Property |
| Pc | 3202.78 | kPa | Joback Calculated Property |
| Tboil | 369.55 | K | Relay (1.0) Calculated Property |
| Tc | 553.65 | K | Relay (1.0) Calculated Property |
| Tfus | 275.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.375 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.58; 261.68] | J/mol×K | [373.69; 571.04] | 
|
| Cp,gas | 194.58 | J/mol×K | 373.69 | Joback Calculated Property |
| Cp,gas | 207.73 | J/mol×K | 406.58 | Joback Calculated Property |
| Cp,gas | 220.03 | J/mol×K | 439.47 | Joback Calculated Property |
| Cp,gas | 231.52 | J/mol×K | 472.37 | Joback Calculated Property |
| Cp,gas | 242.27 | J/mol×K | 505.26 | Joback Calculated Property |
| Cp,gas | 252.30 | J/mol×K | 538.15 | Joback Calculated Property |
| Cp,gas | 261.68 | J/mol×K | 571.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-5,5-Dimethyl-3-hexen-1-yne.
Sources
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