- InChI
- InChI=1S/C7H12/c1-5-7(4)6(2)3/h1,6-7H,2-4H3
- InChI Key
- JDQKSTIAVKXRSK-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- C#CC(C)C(C)C
- Molecular Weight1
- 96.17
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- 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 | 0.2138 | Relay (1.0) Calculated Property | |
| ΔfH°gas | 105.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.81 | kJ/mol | Joback Calculated Property |
| IE | 9.77 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.912 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Inp | [624.00; 624.00] |
|
|
| Inp | 624.00 | NIST | |
| Inp | 624.00 | NIST | |
| Tboil | 355.15 | K | Relay (1.0) Calculated Property |
| Tc | 536.82 | K | Relay (1.0) Calculated Property |
| Tfus | 200.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.351 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.76; 231.19] | J/mol×K | [349.00; 533.12] |
|
| Cp,gas | 171.76 | J/mol×K | 349.00 | Joback Calculated Property |
| Cp,gas | 182.82 | J/mol×K | 379.69 | Joback Calculated Property |
| Cp,gas | 193.40 | J/mol×K | 410.37 | Joback Calculated Property |
| Cp,gas | 203.51 | J/mol×K | 441.06 | Joback Calculated Property |
| Cp,gas | 213.17 | J/mol×K | 471.75 | Joback Calculated Property |
| Cp,gas | 222.39 | J/mol×K | 502.43 | Joback Calculated Property |
| Cp,gas | 231.19 | J/mol×K | 533.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentyne, 3,4-dimethyl.
Sources
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