- 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
- 140.23
- 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° | 65.28 | 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 | 622.80 | K | Relay (1.0) Calculated Property |
| Tfus | 254.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 332.50 ± 0.50 | K | 0.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.95; 446.64] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.23780e+01 | |||
| Coefficient B | 9.30660e-01 | |||
| Coefficient C | -6.67130e-04 | |||
| Coefficient D | 1.95490e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 242.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 282.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 316.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 346.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 372.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 394.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 414.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 431.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 446.64 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,6-Dimethyl-1-heptyn-3-ol.
Sources
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