- InChI
- InChI=1S/C9H16O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-8,10H,3-5H2,1-2H3/t7?,8-,9-/m1/s1
- InChI Key
- PKSXMHCSAJAURT-CFCGPWAMSA-N
- Formula
- C9H16O
- SMILES
- CC(C)C12CCC(O)C1C2
- Molecular Weight1
- 140.22
- 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 | 0.4562 | Relay (... Calculated Property | |
| ΔfG° | -6.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -168.82 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 10.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.55 | kJ/mol | Relay (... Calculated Property |
| IE | 8.85 | eV | Relay (... Calculated Property |
| log10WS | -1.99 | Relay (... Calculated Property | |
| logPoct/wat | 1.803 | Crippen Calculated Property | |
| McVol | 121.820 | ml/mol | McGowan Calculated Property |
| Pc | 3419.86 | kPa | Joback Calculated Property |
| Inp | [1101.00; 1147.00] |
|
|
| Inp | 1101.00 | NIST | |
| Inp | 1137.00 | NIST | |
| Inp | 1139.00 | NIST | |
| Inp | 1101.00 | NIST | |
| Inp | 1147.00 | NIST | |
| Inp | 1137.00 | NIST | |
| I | [1720.00; 1721.00] |
|
|
| I | 1721.00 | NIST | |
| I | 1720.00 | NIST | |
| I | 1721.00 | NIST | |
| Tboil | 463.75 | K | Relay (... Calculated Property |
| Tc | 698.76 | K | Relay (... Calculated Property |
| Tfus | 328.38 | K | Relay (... Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [307.11; 382.15] | J/mol×K | [506.11; 699.38] |
|
| Cp,gas | 307.11 | J/mol×K | 506.11 | Joback Calculated Property |
| Cp,gas | 321.78 | J/mol×K | 538.32 | Joback Calculated Property |
| Cp,gas | 335.43 | J/mol×K | 570.53 | Joback Calculated Property |
| Cp,gas | 348.17 | J/mol×K | 602.74 | Joback Calculated Property |
| Cp,gas | 360.13 | J/mol×K | 634.95 | Joback Calculated Property |
| Cp,gas | 371.42 | J/mol×K | 667.17 | Joback Calculated Property |
| Cp,gas | 382.15 | J/mol×K | 699.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to trans-Sabinol.
Sources
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