- 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,3-4,6,8-10H2,1-2H3
- InChI Key
- JZLKKMAUZMMUMS-UHFFFAOYSA-N
- Formula
- C15H22O
- SMILES
- C=C(CCC=C(C)C)C1CC=C(C=O)CC1
- Molecular Weight1
- 218.33
- 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 | 0.4135 | Relay (1.0) Calculated Property | |
| ΔfG° | 171.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -116.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.214 | Crippen Calculated Property | |
| McVol | 200.020 | ml/mol | McGowan Calculated Property |
| Pc | 1968.30 | kPa | Joback Calculated Property |
| Inp | [1738.00; 1765.00] |
|
|
| Inp | 1765.00 | NIST | |
| Inp | 1743.00 | NIST | |
| Inp | 1738.00 | NIST | |
| I | 2380.00 | NIST | |
| Tboil | 583.45 | K | Relay (1.0) Calculated Property |
| Tc | 778.77 | K | Relay (1.0) Calculated Property |
| Tfus | 257.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.674 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [520.08; 617.62] | J/mol×K | [615.55; 825.26] |
|
| Cp,gas | 520.08 | J/mol×K | 615.55 | Joback Calculated Property |
| Cp,gas | 538.97 | J/mol×K | 650.50 | Joback Calculated Property |
| Cp,gas | 556.74 | J/mol×K | 685.45 | Joback Calculated Property |
| Cp,gas | 573.43 | J/mol×K | 720.40 | Joback Calculated Property |
| Cp,gas | 589.10 | J/mol×K | 755.35 | Joback Calculated Property |
| Cp,gas | 603.81 | J/mol×K | 790.30 | Joback Calculated Property |
| Cp,gas | 617.62 | J/mol×K | 825.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Bisabolenal.
Sources
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