- InChI
- InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
- InChI Key
- PWDOJWCZWKWKSE-BQYQJAHWSA-N
- Formula
- C13H22O
- SMILES
- CC1=CCCC(C)(C)C1C=CC(C)O
- Molecular Weight1
- 194.31
- CAS
- 25312-34-9
- Other Names
-
- «alpha»-Ionol
- 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-trans-3-buten-2-ol
- alpha-lonol
- 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol, (3E)-
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol («alpha»-ionol)
- 4-(2,6,6-Trimethyl)-2-cyclohexen-1-yl-3-buten-2-ol
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.5014 | Relay (... Calculated Property | |
| ΔfG° | 31.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -263.32 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.31 | kJ/mol | Relay (... Calculated Property |
| IE | 8.54 | eV | Relay (... Calculated Property |
| log10WS | -2.80 | Relay (... Calculated Property | |
| logPoct/wat | 3.306 | Crippen Calculated Property | |
| McVol | 180.440 | ml/mol | McGowan Calculated Property |
| Pc | 2320.31 | kPa | Joback Calculated Property |
| Inp | [1376.00; 1392.00] |
|
|
| Inp | 1376.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1392.00 | NIST | |
| I | [1868.00; 1923.00] |
|
|
| I | 1868.00 | NIST | |
| I | 1923.00 | NIST | |
| I | 1886.00 | NIST | |
| I | 1904.00 | NIST | |
| I | 1902.00 | NIST | |
| I | 1888.00 | NIST | |
| Tboil | 523.65 | K | Relay (... Calculated Property |
| Tc | 709.40 | K | Relay (... Calculated Property |
| Tfus | 289.48 | K | Relay (... Calculated Property |
| Vc | 0.601 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [480.30; 570.55] | J/mol×K | [612.00; 811.83] |
|
| Cp,gas | 480.30 | J/mol×K | 612.00 | Joback Calculated Property |
| Cp,gas | 497.17 | J/mol×K | 645.30 | Joback Calculated Property |
| Cp,gas | 513.17 | J/mol×K | 678.61 | Joback Calculated Property |
| Cp,gas | 528.41 | J/mol×K | 711.91 | Joback Calculated Property |
| Cp,gas | 542.99 | J/mol×K | 745.22 | Joback Calculated Property |
| Cp,gas | 557.00 | J/mol×K | 778.52 | Joback Calculated Property |
| Cp,gas | 570.55 | J/mol×K | 811.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-.
Sources
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