- InChI
- InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,4H2,1-3H3
- InChI Key
- POBOUPFSQKXZFZ-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CCC#CC(C)C
- Molecular Weight1
- 96.17
- CAS
- 36566-80-0
- 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° | 208.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 79.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 32.94 | 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 | 3372.36 | kPa | Joback Calculated Property |
| Inp | [660.00; 660.00] |
|
|
| Inp | 660.00 | NIST | |
| Inp | 660.00 | NIST | |
| Tboil | [367.65; 368.35] | K |
|
| Tboil | 368.35 ± 0.50 | K | NIST |
| Tboil | 367.65 ± 2.00 | K | NIST |
| Tboil | 367.85 ± 2.00 | K | NIST |
| Tc | 561.09 | K | Joback Calculated Property |
| Tfus | 156.45 ± 0.40 | K | NIST |
| Vc | 0.384 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.85; 231.49] | J/mol×K | [368.12; 561.09] |
|
| Cp,gas | 171.85 | J/mol×K | 368.12 | Joback Calculated Property |
| Cp,gas | 182.83 | J/mol×K | 400.28 | Joback Calculated Property |
| Cp,gas | 193.38 | J/mol×K | 432.44 | Joback Calculated Property |
| Cp,gas | 203.51 | J/mol×K | 464.60 | Joback Calculated Property |
| Cp,gas | 213.23 | J/mol×K | 496.76 | Joback Calculated Property |
| Cp,gas | 222.56 | J/mol×K | 528.92 | Joback Calculated Property |
| Cp,gas | 231.49 | J/mol×K | 561.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexyne, 2-methyl-.
Sources
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