- InChI
- InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17+/m1/s1
- InChI Key
- RQYNNIWGGJJGDH-SJORKVTESA-N
- Formula
- C17H28O2
- SMILES
-
CC(=O)OC(C)(CCC=C(C)C)C1CC=C(C
)CC1 - Molecular Weight1
- 264.40
- 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.
- 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 | 0.5087 | Relay (... Calculated Property | |
| ΔfG° | -22.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -501.16 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.11 | kJ/mol | Relay (... Calculated Property |
| IE | 7.99 | eV | Relay (... Calculated Property |
| log10WS | -4.31 | Relay (... Calculated Property | |
| logPoct/wat | 4.801 | Crippen Calculated Property | |
| McVol | 238.370 | ml/mol | McGowan Calculated Property |
| Pc | 1597.44 | kPa | Joback Calculated Property |
| Inp | [1791.00; 1791.00] |
|
|
| Inp | 1791.00 | NIST | |
| Inp | 1791.00 | NIST | |
| Tboil | 570.69 | K | Relay (... Calculated Property |
| Tc | 761.22 | K | Relay (... Calculated Property |
| Tfus | 262.40 | K | Relay (... Calculated Property |
| Vc | 0.816 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [684.46; 788.17] | J/mol×K | [689.15; 898.62] |
|
| Cp,gas | 684.46 | J/mol×K | 689.15 | Joback Calculated Property |
| Cp,gas | 704.69 | J/mol×K | 724.06 | Joback Calculated Property |
| Cp,gas | 723.65 | J/mol×K | 758.97 | Joback Calculated Property |
| Cp,gas | 741.42 | J/mol×K | 793.88 | Joback Calculated Property |
| Cp,gas | 758.06 | J/mol×K | 828.80 | Joback Calculated Property |
| Cp,gas | 773.62 | J/mol×K | 863.71 | Joback Calculated Property |
| Cp,gas | 788.17 | J/mol×K | 898.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to epi-«alpha»-Bisabolol, acetate.
Sources
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