- InChI
- InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15-/m0/s1
- InChI Key
- NIIPDXITZPFFTE-NHYWBVRUSA-N
- Formula
- C15H22O
- SMILES
-
CC(C)=C1CCC2=CC(=O)CC(C)C2(C)C
1 - Molecular Weight1
- 218.33
- CAS
- 15764-04-2
- Other Names
-
- (4R,4aS)-4,4a-Dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
- (-)-«beta»,«gamma»-Nootkatone
- «alpha»-Vetivone
- Isonootkatone
- (+)-«alpha»-Vetivone
- 4«beta»H,5«alpha»-Eremophila-1(10),7(11)-dien-2-one
- (+)-Isonootkatone
- Vetiverone
- Isonootkaton
- (+)-«alpha»-Vetivon
- (4R-cis)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one
- 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 | 0.3692 | Relay (... Calculated Property | |
| ΔfG° | 77.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -174.13 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 15.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.96 | kJ/mol | Relay (... Calculated Property |
| IE | 8.59 | eV | Relay (... Calculated Property |
| log10WS | -3.50 | Relay (... Calculated Property | |
| logPoct/wat | 4.048 | Crippen Calculated Property | |
| McVol | 193.460 | ml/mol | McGowan Calculated Property |
| Pc | 2137.41 | kPa | Joback Calculated Property |
| Inp | [1809.00; 1851.00] |
|
|
| Inp | 1809.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1851.00 | NIST | |
| Inp | 1836.00 | NIST | |
| Inp | 1825.00 | NIST | |
| Inp | 1845.00 | NIST | |
| Inp | 1825.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1825.00 | NIST | |
| Tboil | 566.57 | K | Relay (... Calculated Property |
| Tc | 789.24 | K | Relay (... Calculated Property |
| Tfus | 384.99 | K | Relay (... Calculated Property |
| Vc | 0.644 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [539.30; 652.93] | J/mol×K | [651.88; 891.67] |
|
| Cp,gas | 539.30 | J/mol×K | 651.88 | Joback Calculated Property |
| Cp,gas | 560.66 | J/mol×K | 691.85 | Joback Calculated Property |
| Cp,gas | 580.83 | J/mol×K | 731.81 | Joback Calculated Property |
| Cp,gas | 599.99 | J/mol×K | 771.78 | Joback Calculated Property |
| Cp,gas | 618.29 | J/mol×K | 811.74 | Joback Calculated Property |
| Cp,gas | 635.88 | J/mol×K | 851.71 | Joback Calculated Property |
| Cp,gas | 652.93 | J/mol×K | 891.67 | Joback Calculated Property |
Similar Compounds
Sources
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