- InChI
- InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17?,18?,19?,20+,21-/m1/s1
- InChI Key
- AYGFEWYXKDFVIQ-MBJUYHOMSA-N
- Formula
- C21H32O
- SMILES
-
CCC1CCC2C3CCC4=CC(=O)CCC4(C)C3
CCC12C - Molecular Weight1
- 300.48
- 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 | 0.4630 | Relay (1.0) Calculated Property | |
| ΔfG° | 179.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -287.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.545 | Crippen Calculated Property | |
| McVol | 260.580 | ml/mol | McGowan Calculated Property |
| Pc | 1588.54 | kPa | Joback Calculated Property |
| Inp | 2531.00 | NIST | |
| Tboil | 643.32 | K | Relay (1.0) Calculated Property |
| Tc | 921.47 | K | Relay (1.0) Calculated Property |
| Tfus | 391.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.921 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [884.99; 1049.63] | J/mol×K | [791.29; 1037.86] | 
|
| Cp,gas | 884.99 | J/mol×K | 791.29 | Joback Calculated Property |
| Cp,gas | 912.62 | J/mol×K | 832.39 | Joback Calculated Property |
| Cp,gas | 939.69 | J/mol×K | 873.48 | Joback Calculated Property |
| Cp,gas | 966.55 | J/mol×K | 914.58 | Joback Calculated Property |
| Cp,gas | 993.58 | J/mol×K | 955.67 | Joback Calculated Property |
| Cp,gas | 1021.15 | J/mol×K | 996.77 | Joback Calculated Property |
| Cp,gas | 1049.63 | J/mol×K | 1037.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pregnen-3-one.
Sources
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