- InChI
- InChI=1S/C19H30O4/c20-10-18(22)19(23)8-7-16-15-3-1-11-9-12(21)2-4-13(11)14(15)5-6-17(16)19/h11-17,20-21,23H,1-10H2/t11-,12-,13?,14?,15?,16?,17?,19-/m0/s1
- InChI Key
- BVUYSJVBTLLMNN-CYBLYCBZSA-N
- Formula
- C19H30O4
- SMILES
-
O=C(CO)C1(O)CCC2C3CCC4CC(O)CCC
4C3CCC21 - Molecular Weight1
- 322.44
- 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 | 0.8577 | Relay (... Calculated Property | |
| ΔfG° | -284.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -785.95 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 38.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 147.40 | kJ/mol | Relay (... Calculated Property |
| IE | 9.11 | eV | Relay (... Calculated Property |
| log10WS | -4.08 | Relay (... Calculated Property | |
| logPoct/wat | 1.902 | Crippen Calculated Property | |
| McVol | 254.310 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | 2845.00 | NIST | |
| Tboil | 679.04 | K | Relay (... Calculated Property |
| Tc | 1002.72 | K | Relay (... Calculated Property |
| Tfus | 459.67 | K | Relay (... Calculated Property |
| Vc | 0.917 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1003.35; 1130.42] | J/mol×K | [994.40; 1218.26] | 
|
| Cp,gas | 1003.35 | J/mol×K | 994.40 | Joback Calculated Property |
| Cp,gas | 1023.65 | J/mol×K | 1031.71 | Joback Calculated Property |
| Cp,gas | 1044.03 | J/mol×K | 1069.02 | Joback Calculated Property |
| Cp,gas | 1064.68 | J/mol×K | 1106.33 | Joback Calculated Property |
| Cp,gas | 1085.83 | J/mol×K | 1143.64 | Joback Calculated Property |
| Cp,gas | 1107.67 | J/mol×K | 1180.95 | Joback Calculated Property |
| Cp,gas | 1130.42 | J/mol×K | 1218.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3«alpha»,17«alpha»,21-trihydroxy-5«beta»-pregnane-20-one.
Sources
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