- InChI
- InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14?,15-/m1/s1
- InChI Key
- WTVHAMTYZJGJLJ-YSSOQSIOSA-N
- Formula
- C15H26O
- SMILES
- CC(C)=CCCC(C)C1(O)CC=C(C)CC1
- Molecular Weight1
- 222.37
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | 47.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -287.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.55 | kJ/mol | Joback Calculated Property |
| log10WS | -4.84 | Crippen Calculated Property | |
| logPoct/wat | 4.230 | Crippen Calculated Property | |
| McVol | 208.620 | ml/mol | McGowan Calculated Property |
| Pc | 2010.90 | kPa | Joback Calculated Property |
| Inp | 1649.00 | NIST | |
| Tboil | 662.31 | K | Joback Calculated Property |
| Tc | 860.22 | K | Joback Calculated Property |
| Tfus | 330.15 | K | Joback Calculated Property |
| Vc | 0.786 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [583.91; 679.38] | J/mol×K | [662.31; 860.22] | 
|
| Cp,gas | 583.91 | J/mol×K | 662.31 | Joback Calculated Property |
| Cp,gas | 601.50 | J/mol×K | 695.29 | Joback Calculated Property |
| Cp,gas | 618.27 | J/mol×K | 728.28 | Joback Calculated Property |
| Cp,gas | 634.34 | J/mol×K | 761.26 | Joback Calculated Property |
| Cp,gas | 649.80 | J/mol×K | 794.25 | Joback Calculated Property |
| Cp,gas | 664.78 | J/mol×K | 827.23 | Joback Calculated Property |
| Cp,gas | 679.38 | J/mol×K | 860.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Bisabolol (isomer B).
Sources
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