- InChI
- InChI=1S/C12H22/c1-10(12(5,6)7)8-9-11(2,3)4/h10H,1-7H3
- InChI Key
- XRFNXAZVPMFYEM-UHFFFAOYSA-N
- Formula
- C12H22
- SMILES
- CC(C#CC(C)(C)C)C(C)(C)C
- Molecular Weight1
- 166.30
- 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° | 256.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -41.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.48 | kJ/mol | Joback Calculated Property |
| log10WS | -3.92 | Crippen Calculated Property | |
| logPoct/wat | 3.718 | Crippen Calculated Property | |
| McVol | 171.340 | ml/mol | McGowan Calculated Property |
| Pc | 2135.43 | kPa | Joback Calculated Property |
| Inp | [914.00; 914.00] |
|
|
| Inp | 914.00 | NIST | |
| Inp | 914.00 | NIST | |
| Tboil | 476.06 | K | Joback Calculated Property |
| Tc | 685.66 | K | Joback Calculated Property |
| Tfus | 320.94 | K | Joback Calculated Property |
| Vc | 0.641 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [381.89; 483.51] | J/mol×K | [476.06; 685.66] |
|
| Cp,gas | 381.89 | J/mol×K | 476.06 | Joback Calculated Property |
| Cp,gas | 401.63 | J/mol×K | 510.99 | Joback Calculated Property |
| Cp,gas | 420.16 | J/mol×K | 545.93 | Joback Calculated Property |
| Cp,gas | 437.55 | J/mol×K | 580.86 | Joback Calculated Property |
| Cp,gas | 453.86 | J/mol×K | 615.80 | Joback Calculated Property |
| Cp,gas | 469.16 | J/mol×K | 650.73 | Joback Calculated Property |
| Cp,gas | 483.51 | J/mol×K | 685.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptyne, 2,2,5,6,6-pentamethyl.
Sources
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