- InChI
- InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3
- InChI Key
- OPZULQHRFNTFFZ-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- C#CC(C)CCC
- Molecular Weight1
- 96.17
- CAS
- 40276-93-5
- Other Names
-
- 1-Hexyne, 3-methyl-
- 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).
- Pvap : Vapor 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° | 228.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 98.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 30.65 | 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 | 3325.84 | kPa | Joback Calculated Property |
| Inp | [634.00; 634.00] |
|
|
| Inp | 634.00 | NIST | |
| Inp | 634.00 | NIST | |
| Tboil | 349.24 | K | Joback Calculated Property |
| Tc | 528.78 | K | Joback Calculated Property |
| Tfus | 200.62 | K | Joback Calculated Property |
| Vc | 0.384 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.87; 229.49] | J/mol×K | [349.24; 528.78] |
|
| Cp,gas | 171.87 | J/mol×K | 349.24 | Joback Calculated Property |
| Cp,gas | 182.56 | J/mol×K | 379.16 | Joback Calculated Property |
| Cp,gas | 192.80 | J/mol×K | 409.09 | Joback Calculated Property |
| Cp,gas | 202.59 | J/mol×K | 439.01 | Joback Calculated Property |
| Cp,gas | 211.96 | J/mol×K | 468.93 | Joback Calculated Property |
| Cp,gas | 220.92 | J/mol×K | 498.86 | Joback Calculated Property |
| Cp,gas | 229.49 | J/mol×K | 528.78 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [261.56; 382.71] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.38410e+01 | |||
| Coefficient B | -2.78779e+03 | |||
| Coefficient C | -5.58750e+01 | |||
| Temperature range, min. | 261.56 | |||
| Temperature range, max. | 382.71 | |||
| Pvap | 1.33 | kPa | 261.56 | Calculated Property |
| Pvap | 3.06 | kPa | 275.02 | Calculated Property |
| Pvap | 6.40 | kPa | 288.48 | Calculated Property |
| Pvap | 12.33 | kPa | 301.94 | Calculated Property |
| Pvap | 22.18 | kPa | 315.40 | Calculated Property |
| Pvap | 37.67 | kPa | 328.87 | Calculated Property |
| Pvap | 60.88 | kPa | 342.33 | Calculated Property |
| Pvap | 94.22 | kPa | 355.79 | Calculated Property |
| Pvap | 140.47 | kPa | 369.25 | Calculated Property |
| Pvap | 202.63 | kPa | 382.71 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-1-hexyne.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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