- InChI
- InChI=1S/C13H18O/c1-8-3-4-11-12(14)9(2)10-5-6-13(8,11)7-10/h8,10-11H,2-7H2,1H3/t8-,10+,11?,13-/m1/s1
- InChI Key
- PSJUKNBMBYBQSO-FSWKUEMBSA-N
- Formula
- C13H18O
- SMILES
- C=C1C(=O)C2CCC(C)C23CCC1C3
- Molecular Weight1
- 190.28
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 133.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -164.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 12.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.56 | kJ/mol | Joback Calculated Property |
| log10WS | -3.12 | Crippen Calculated Property | |
| logPoct/wat | 2.958 | Crippen Calculated Property | |
| McVol | 158.720 | ml/mol | McGowan Calculated Property |
| Pc | 2603.08 | kPa | Joback Calculated Property |
| Inp | [1540.00; 1572.00] |
|
|
| Inp | 1572.00 | NIST | |
| Inp | 1540.00 | NIST | |
| Inp | 1547.00 | NIST | |
| I | 2035.00 | NIST | |
| Tboil | 588.15 | K | Joback Calculated Property |
| Tc | 825.95 | K | Joback Calculated Property |
| Tfus | 384.61 | K | Joback Calculated Property |
| Vc | 0.607 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.44; 546.53] | J/mol×K | [588.15; 825.95] |
|
| Cp,gas | 438.44 | J/mol×K | 588.15 | Joback Calculated Property |
| Cp,gas | 459.22 | J/mol×K | 627.78 | Joback Calculated Property |
| Cp,gas | 478.64 | J/mol×K | 667.42 | Joback Calculated Property |
| Cp,gas | 496.89 | J/mol×K | 707.05 | Joback Calculated Property |
| Cp,gas | 514.16 | J/mol×K | 746.68 | Joback Calculated Property |
| Cp,gas | 530.65 | J/mol×K | 786.32 | Joback Calculated Property |
| Cp,gas | 546.53 | J/mol×K | 825.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 15-nor-Prezizaan-7-one.
Sources
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