- InChI
- InChI=1S/C7H12/c1-5-6-7(2,3)4/h1H,6H2,2-4H3
- InChI Key
- KHBYKPSFBHWBJQ-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- C#CCC(C)(C)C
- Molecular Weight1
- 96.17
- CAS
- 13361-63-2
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 233.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 95.34 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 29.74 | kJ/mol | Joback Calculated Property |
| log10WS | -2.31 | Crippen Calculated Property | |
| logPoct/wat | 2.056 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3368.44 | kPa | Joback Calculated Property |
| Inp | 600.00 | NIST | |
| Tboil | [347.15; 349.23] | K |
|
| Tboil | 349.23 ± 0.30 | K | NIST |
| Tboil | 347.15 ± 2.00 | K | NIST |
| Tc | 534.00 | K | Joback Calculated Property |
| Tfus | 168.33 ± 2.00 | K | NIST |
| Vc | 0.379 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [172.38; 235.13] | J/mol×K | [346.45; 534.00] |
|
| Cp,gas | 172.38 | J/mol×K | 346.45 | Joback Calculated Property |
| Cp,gas | 184.40 | J/mol×K | 377.71 | Joback Calculated Property |
| Cp,gas | 195.76 | J/mol×K | 408.97 | Joback Calculated Property |
| Cp,gas | 206.48 | J/mol×K | 440.22 | Joback Calculated Property |
| Cp,gas | 216.60 | J/mol×K | 471.48 | Joback Calculated Property |
| Cp,gas | 226.14 | J/mol×K | 502.74 | Joback Calculated Property |
| Cp,gas | 235.13 | J/mol×K | 534.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentyne, 4,4-dimethyl-.
Sources
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