- InChI
- InChI=1S/C21H32O2/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/h4,13,15,17-18,22-23H,5-12H2,1-3H3/t13-,15-,17?,18?,20?,21?/m1/s1
- InChI Key
- NESPUYJOJJTBCC-QGVZDEAMSA-N
- Formula
- C21H32O2
- SMILES
-
CC(O)C1CCC2C3=C(CCC21C)C1(C)CC
C(O)CC1=CC3 - Molecular Weight1
- 316.48
- 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 | 0.6482 | Relay (... Calculated Property | |
| ΔfG° | 44.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -396.17 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 141.66 | kJ/mol | Relay (... Calculated Property |
| IE | 7.83 | eV | Relay (... Calculated Property |
| log10WS | -3.80 | Relay (... Calculated Property | |
| logPoct/wat | 4.371 | Crippen Calculated Property | |
| McVol | 266.450 | ml/mol | McGowan Calculated Property |
| Pc | 1869.17 | kPa | Joback Calculated Property |
| Inp | 2848.00 | NIST | |
| Tboil | 652.20 | K | Relay (... Calculated Property |
| Tc | 931.78 | K | Relay (... Calculated Property |
| Tfus | 432.30 | K | Relay (... Calculated Property |
| Vc | 0.948 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [965.95; 1126.35] | J/mol×K | [921.18; 1141.62] | 
|
| Cp,gas | 965.95 | J/mol×K | 921.18 | Joback Calculated Property |
| Cp,gas | 989.80 | J/mol×K | 957.92 | Joback Calculated Property |
| Cp,gas | 1014.40 | J/mol×K | 994.66 | Joback Calculated Property |
| Cp,gas | 1040.06 | J/mol×K | 1031.40 | Joback Calculated Property |
| Cp,gas | 1067.07 | J/mol×K | 1068.14 | Joback Calculated Property |
| Cp,gas | 1095.73 | J/mol×K | 1104.88 | Joback Calculated Property |
| Cp,gas | 1126.35 | J/mol×K | 1141.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5,8-Pregnadiene-3«beta»,20«alpha»-diol.
Sources
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