- InChI
- InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h5,13-15,17-19,22-23H,4,6-12H2,1-3H3/t13-,14+,15+,17?,18?,19?,20?,21?/m1/s1
- InChI Key
- OSMCDXKOUCZPDS-GFMBRAFVSA-N
- Formula
- C21H34O2
- SMILES
-
CC(O)C1CCC2C3=CCC4CC(O)CCC4(C)
C3CCC21C - Molecular Weight1
- 318.49
- 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 | 0.6683 | Relay (... Calculated Property | |
| ΔfG° | 18.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -493.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 28.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 139.00 | kJ/mol | Relay (... Calculated Property |
| IE | 7.95 | eV | Relay (... Calculated Property |
| log10WS | -4.46 | Relay (... Calculated Property | |
| logPoct/wat | 4.307 | Crippen Calculated Property | |
| McVol | 270.750 | ml/mol | McGowan Calculated Property |
| Pc | 1758.02 | kPa | Joback Calculated Property |
| Inp | [2781.00; 2781.00] |
|
|
| Inp | 2781.00 | NIST | |
| Inp | 2781.00 | NIST | |
| Tboil | 657.87 | K | Relay (... Calculated Property |
| Tc | 947.95 | K | Relay (... Calculated Property |
| Tfus | 430.46 | K | Relay (... Calculated Property |
| Vc | 0.978 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1002.51; 1159.83] | J/mol×K | [902.72; 1119.93] |
|
| Cp,gas | 1002.51 | J/mol×K | 902.72 | Joback Calculated Property |
| Cp,gas | 1026.76 | J/mol×K | 938.92 | Joback Calculated Property |
| Cp,gas | 1051.43 | J/mol×K | 975.12 | Joback Calculated Property |
| Cp,gas | 1076.78 | J/mol×K | 1011.32 | Joback Calculated Property |
| Cp,gas | 1103.11 | J/mol×K | 1047.52 | Joback Calculated Property |
| Cp,gas | 1130.70 | J/mol×K | 1083.73 | Joback Calculated Property |
| Cp,gas | 1159.83 | J/mol×K | 1119.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5«beta»-Pregn-7-ene-3«alpha»,20«alpha»-diol.
Sources
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