- InChI
- InChI=1S/C14H22O/c1-10-5-4-6-13(15)11-9-14(2,3)12(11)8-7-10/h5,11-12H,4,6-9H2,1-3H3/b10-5+
- InChI Key
- MBZBBVTYLUNZPJ-BJMVGYQFSA-N
- Formula
- C14H22O
- SMILES
- CC1=CCCC(=O)C2CC(C)(C)C2CC1
- Molecular Weight1
- 206.32
- 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).
- 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 | 0.3545 | Relay (1.0) Calculated Property | |
| ΔfG° | 12.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -254.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.738 | Crippen Calculated Property | |
| McVol | 183.670 | ml/mol | McGowan Calculated Property |
| Pc | 2248.26 | kPa | Joback Calculated Property |
| I | [1984.00; 1984.00] |
|
|
| I | 1984.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1984.00 | NIST | |
| Tboil | 554.88 | K | Relay (1.0) Calculated Property |
| Tc | 783.08 | K | Relay (1.0) Calculated Property |
| Tfus | 340.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.596 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [511.19; 633.03] | J/mol×K | [622.08; 863.67] |
|
| Cp,gas | 511.19 | J/mol×K | 622.08 | Joback Calculated Property |
| Cp,gas | 534.48 | J/mol×K | 662.35 | Joback Calculated Property |
| Cp,gas | 556.40 | J/mol×K | 702.61 | Joback Calculated Property |
| Cp,gas | 577.08 | J/mol×K | 742.88 | Joback Calculated Property |
| Cp,gas | 596.66 | J/mol×K | 783.14 | Joback Calculated Property |
| Cp,gas | 615.26 | J/mol×K | 823.41 | Joback Calculated Property |
| Cp,gas | 633.03 | J/mol×K | 863.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-12-Norcaryophyll-5-en-2-one.
Sources
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