- InChI
- InChI=1S/C21H30O3/c1-18-6-3-13-12-20(13,18)17(22)11-14-15(18)4-7-19(2)16(14)5-8-21(19)23-9-10-24-21/h13-16H,3-12H2,1-2H3
- InChI Key
- NXSCSOGTZCZFAL-UHFFFAOYSA-N
- Formula
- C21H30O3
- SMILES
-
CC12CCC3C(CC(=O)C45CC4CCC35C)C
1CCC21OCCO1 - Molecular Weight1
- 330.46
- 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).
- 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 | 0.4962 | Relay (1.0) Calculated Property | |
| ΔfG° | 121.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -499.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.951 | Crippen Calculated Property | |
| McVol | 254.900 | ml/mol | McGowan Calculated Property |
| Pc | 1978.82 | kPa | Joback Calculated Property |
| Tboil | 641.51 | K | Relay (1.0) Calculated Property |
| Tc | 959.52 | K | Relay (1.0) Calculated Property |
| Tfus | 464.62 | K | Relay (1.0) Calculated Property |
| Vc | 1.003 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [940.54; 1197.86] | J/mol×K | [846.47; 1115.44] | 
|
| Cp,gas | 940.54 | J/mol×K | 846.47 | Joback Calculated Property |
| Cp,gas | 973.93 | J/mol×K | 891.30 | Joback Calculated Property |
| Cp,gas | 1009.87 | J/mol×K | 936.13 | Joback Calculated Property |
| Cp,gas | 1049.28 | J/mol×K | 980.95 | Joback Calculated Property |
| Cp,gas | 1093.12 | J/mol×K | 1025.78 | Joback Calculated Property |
| Cp,gas | 1142.33 | J/mol×K | 1070.61 | Joback Calculated Property |
| Cp,gas | 1197.86 | J/mol×K | 1115.44 | Joback Calculated Property |
Similar Compounds
![3-Ethoxy-8,8-dimethyl-2-oxa-bicyclo[4.2.0]octan-7-one.](data:image/png;base64,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)
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