- InChI
- InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5-7,11,15H,4,8-10H2,1-3H3/b13-6-
- InChI Key
- QKYFEBFAJXZXEK-MLPAPPSSSA-N
- Formula
- C15H22O
- SMILES
- CC(C)=CCC=C(C)C1CC=C(C=O)CC1
- Molecular Weight1
- 218.33
- 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° | 164.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -123.02 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.16 | kJ/mol | Joback Calculated Property |
| log10WS | -4.60 | Crippen Calculated Property | |
| logPoct/wat | 4.214 | Crippen Calculated Property | |
| McVol | 200.020 | ml/mol | McGowan Calculated Property |
| Pc | 1985.89 | kPa | Joback Calculated Property |
| Inp | [1743.00; 1743.00] |
|
|
| Inp | 1743.00 | NIST | |
| Inp | 1743.00 | NIST | |
| Tboil | 623.03 | K | Joback Calculated Property |
| Tc | 837.21 | K | Joback Calculated Property |
| Tfus | 283.39 | K | Joback Calculated Property |
| Vc | 0.773 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.58; 619.37] | J/mol×K | [623.03; 837.21] |
|
| Cp,gas | 521.58 | J/mol×K | 623.03 | Joback Calculated Property |
| Cp,gas | 540.58 | J/mol×K | 658.73 | Joback Calculated Property |
| Cp,gas | 558.40 | J/mol×K | 694.42 | Joback Calculated Property |
| Cp,gas | 575.13 | J/mol×K | 730.12 | Joback Calculated Property |
| Cp,gas | 590.82 | J/mol×K | 765.82 | Joback Calculated Property |
| Cp,gas | 605.54 | J/mol×K | 801.51 | Joback Calculated Property |
| Cp,gas | 619.37 | J/mol×K | 837.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «alpha»-Bisabolenal.
Sources
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