- InChI
- InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
- InChI Key
- COWFALGRNJAHKW-UHFFFAOYSA-N
- Formula
- C9H16O
- SMILES
- C#CC(C)(O)CCC(C)C
- Molecular Weight1
- 140.22
- CAS
- 19549-98-5
- Other Names
-
- 1-Heptyn-3-ol, 3,6-dimethyl-
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.5360 | Relay (1.0) Calculated Property | |
| ΔfG° | 111.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -131.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.807 | Crippen Calculated Property | |
| McVol | 134.940 | ml/mol | McGowan Calculated Property |
| Pc | 3035.62 | kPa | Joback Calculated Property |
| Tboil | 438.61 | K | Relay (1.0) Calculated Property |
| Tc | 620.45 | K | Relay (1.0) Calculated Property |
| Tfus | 259.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.475 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.93; 369.32] | J/mol×K | [483.95; 666.13] | 
|
| Cp,gas | 303.93 | J/mol×K | 483.95 | Joback Calculated Property |
| Cp,gas | 316.40 | J/mol×K | 514.31 | Joback Calculated Property |
| Cp,gas | 328.20 | J/mol×K | 544.68 | Joback Calculated Property |
| Cp,gas | 339.36 | J/mol×K | 575.04 | Joback Calculated Property |
| Cp,gas | 349.91 | J/mol×K | 605.41 | Joback Calculated Property |
| Cp,gas | 359.89 | J/mol×K | 635.77 | Joback Calculated Property |
| Cp,gas | 369.32 | J/mol×K | 666.13 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 332.50 ± 0.50 | K | 0.70 | NIST |
Similar Compounds
Find more compounds similar to 3,6-Dimethyl-1-heptyn-3-ol.
Sources
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