- InChI
- InChI=1S/C8H14O/c1-6-8(5,9)7(2,3)4/h1,9H,2-5H3
- InChI Key
- XXWIEGOAVMLISY-UHFFFAOYSA-N
- Formula
- C8H14O
- SMILES
- C#CC(C)(O)C(C)(C)C
- Molecular Weight1
- 126.20
- CAS
- 993-53-3
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4373 | Relay (1.0) Calculated Property | |
| ΔfG° | 108.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -91.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.417 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 3427.87 | kPa | Joback Calculated Property |
| Tboil | 412.59 | K | Relay (1.0) Calculated Property |
| Tc | 608.56 | K | Relay (1.0) Calculated Property |
| Tfus | 350.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.412 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.21; 326.99] | J/mol×K | [458.28; 649.75] | 
|
| Cp,gas | 264.21 | J/mol×K | 458.28 | Joback Calculated Property |
| Cp,gas | 276.57 | J/mol×K | 490.19 | Joback Calculated Property |
| Cp,gas | 288.10 | J/mol×K | 522.10 | Joback Calculated Property |
| Cp,gas | 298.86 | J/mol×K | 554.02 | Joback Calculated Property |
| Cp,gas | 308.89 | J/mol×K | 585.93 | Joback Calculated Property |
| Cp,gas | 318.26 | J/mol×K | 617.84 | Joback Calculated Property |
| Cp,gas | 326.99 | J/mol×K | 649.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4,4,-Trimethyl-1-pentyn-3-ol.
Sources
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