- InChI
- InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h2,8H,4,6H2,1,3H3
- InChI Key
- DTGUZRPEDLHAAO-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- C#CC(C)(O)CCC
- Molecular Weight1
- 112.17
- CAS
- 4339-05-3
- Other Names
-
- 3-Methyl-1-hexyn-3-ol
- 3-Methyl-1-hexyne-3-ol
- 3-Methyl-hexin-(1)-ol-(3)
- Methylpropylethynylcarbinol
- 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° | 97.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -56.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.42 | kJ/mol | Joback Calculated Property |
| log10WS | -1.92 | Crippen Calculated Property | |
| logPoct/wat | 1.171 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3759.17 | kPa | Joback Calculated Property |
| Tboil | 409.65 ± 3.00 | K | NIST |
| Tc | 620.20 | K | Joback Calculated Property |
| Tfus | 278.86 | K | Joback Calculated Property |
| Vc | 0.398 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [221.13; 274.35] | J/mol×K | [438.63; 620.20] | 
|
| Cp,gas | 221.13 | J/mol×K | 438.63 | Joback Calculated Property |
| Cp,gas | 231.34 | J/mol×K | 468.89 | Joback Calculated Property |
| Cp,gas | 240.97 | J/mol×K | 499.15 | Joback Calculated Property |
| Cp,gas | 250.06 | J/mol×K | 529.41 | Joback Calculated Property |
| Cp,gas | 258.64 | J/mol×K | 559.67 | Joback Calculated Property |
| Cp,gas | 266.72 | J/mol×K | 589.93 | Joback Calculated Property |
| Cp,gas | 274.35 | J/mol×K | 620.20 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.37; 205.44] | kPa | [315.15; 432.15] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.64653e+01 | |||
| Coefficient B | -4.20115e+03 | |||
| Coefficient C | -5.50330e+01 | |||
| Temperature range, min. | 315.15 | |||
| Temperature range, max. | 432.15 | |||
| Pvap | 1.37 | kPa | 315.15 | Calculated Property |
| Pvap | 2.95 | kPa | 328.15 | Calculated Property |
| Pvap | 5.94 | kPa | 341.15 | Calculated Property |
| Pvap | 11.25 | kPa | 354.15 | Calculated Property |
| Pvap | 20.19 | kPa | 367.15 | Calculated Property |
| Pvap | 34.58 | kPa | 380.15 | Calculated Property |
| Pvap | 56.84 | kPa | 393.15 | Calculated Property |
| Pvap | 90.04 | kPa | 406.15 | Calculated Property |
| Pvap | 138.02 | kPa | 419.15 | Calculated Property |
| Pvap | 205.44 | kPa | 432.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hexyn-3-ol, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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