- InChI
- InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3
- InChI Key
- NTNUBJHPRAMQPC-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- C#CC(O)CC(C)C
- Molecular Weight1
- 112.17
- CAS
- 61996-79-0
- 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).
- Pvap : Vapor pressure (kPa).
- 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° | 89.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -58.70 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.94 | kJ/mol | Joback Calculated Property |
| log10WS | -1.68 | Crippen Calculated Property | |
| logPoct/wat | 1.027 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3745.38 | kPa | Joback Calculated Property |
| Tboil | 427.00 | K | NIST |
| Tc | 619.39 | K | Joback Calculated Property |
| Tfus | 246.44 | K | Joback Calculated Property |
| Vc | 0.397 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.69; 270.79] | J/mol×K | [440.98; 619.39] | 
|
| Cp,gas | 218.69 | J/mol×K | 440.98 | Joback Calculated Property |
| Cp,gas | 228.42 | J/mol×K | 470.71 | Joback Calculated Property |
| Cp,gas | 237.72 | J/mol×K | 500.45 | Joback Calculated Property |
| Cp,gas | 246.58 | J/mol×K | 530.18 | Joback Calculated Property |
| Cp,gas | 255.04 | J/mol×K | 559.92 | Joback Calculated Property |
| Cp,gas | 263.10 | J/mol×K | 589.65 | Joback Calculated Property |
| Cp,gas | 270.79 | J/mol×K | 619.39 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.30; 201.44] | kPa | [349.15; 477.15] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.64196e+01 | |||
| Coefficient B | -4.55664e+03 | |||
| Coefficient C | -6.71610e+01 | |||
| Temperature range, min. | 349.15 | |||
| Temperature range, max. | 477.15 | |||
| Pvap | 1.30 | kPa | 349.15 | Calculated Property |
| Pvap | 2.82 | kPa | 363.37 | Calculated Property |
| Pvap | 5.70 | kPa | 377.59 | Calculated Property |
| Pvap | 10.85 | kPa | 391.82 | Calculated Property |
| Pvap | 19.56 | kPa | 406.04 | Calculated Property |
| Pvap | 33.61 | kPa | 420.26 | Calculated Property |
| Pvap | 55.40 | kPa | 434.48 | Calculated Property |
| Pvap | 87.97 | kPa | 448.71 | Calculated Property |
| Pvap | 135.11 | kPa | 462.93 | Calculated Property |
| Pvap | 201.44 | kPa | 477.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methyl-1-hexyn-3-ol.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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