- InChI
- InChI=1S/C21H32O3/c1-18-6-3-13-12-20(13,18)17(22)11-14-15(18)4-7-19(2)16(14)5-8-21(19)23-9-10-24-21/h13-17,22H,3-12H2,1-2H3
- InChI Key
- QKKPKPKZZIQUSI-UHFFFAOYSA-N
- Formula
- C21H32O3
- SMILES
-
CC12CCC3C(CC(O)C45CC4CCC35C)C1
CCC21OCCO1 - Molecular Weight1
- 332.48
- 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).
- 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 | 0.5694 | Relay (1.0) Calculated Property | |
| ΔfG° | 99.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -530.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 126.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.743 | Crippen Calculated Property | |
| McVol | 259.200 | ml/mol | McGowan Calculated Property |
| Pc | 2021.76 | kPa | Joback Calculated Property |
| Tboil | 644.55 | K | Relay (1.0) Calculated Property |
| Tc | 965.48 | K | Relay (1.0) Calculated Property |
| Tfus | 484.07 | K | Relay (1.0) Calculated Property |
| Vc | 1.032 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [979.20; 1214.48] | J/mol×K | [866.16; 1105.66] | 
|
| Cp,gas | 979.20 | J/mol×K | 866.16 | Joback Calculated Property |
| Cp,gas | 1010.12 | J/mol×K | 906.08 | Joback Calculated Property |
| Cp,gas | 1043.42 | J/mol×K | 945.99 | Joback Calculated Property |
| Cp,gas | 1079.80 | J/mol×K | 985.91 | Joback Calculated Property |
| Cp,gas | 1119.97 | J/mol×K | 1025.82 | Joback Calculated Property |
| Cp,gas | 1164.62 | J/mol×K | 1065.74 | Joback Calculated Property |
| Cp,gas | 1214.48 | J/mol×K | 1105.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3Alpha,5alpha-cycloandrostan-6beta-ol,17-ethylenedioxy.
Sources
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