- InChI
- InChI=1S/C18H22O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16-17(18)20-16/h3,5,8,13-17,19H,2,4,6-7,9H2,1H3
- InChI Key
- XPXOJYZDBJGFEI-UHFFFAOYSA-N
- Formula
- C18H22O2
- SMILES
-
CC12CCC3c4ccc(O)cc4CCC3C1CC1OC
12 - Molecular Weight1
- 270.37
- CAS
- 472-57-1
- Other Names
-
- 1,3,5(10)-Oestratrien-3-ol, 16«beta»,17«beta»-epoxy, TFA
- 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 | 0.6204 | Relay (... Calculated Property | |
| ΔfG° | 184.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -226.66 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 38.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.08 | kJ/mol | Relay (... Calculated Property |
| IE | 8.32 | eV | Relay (... Calculated Property |
| log10WS | -4.55 | Relay (... Calculated Property | |
| logPoct/wat | 3.626 | Crippen Calculated Property | |
| McVol | 209.020 | ml/mol | McGowan Calculated Property |
| Pc | 2522.65 | kPa | Joback Calculated Property |
| Inp | 2330.00 | NIST | |
| Tboil | 655.36 | K | Relay (... Calculated Property |
| Tc | 959.97 | K | Relay (... Calculated Property |
| Tfus | 457.88 | K | Relay (... Calculated Property |
| Vc | 0.785 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [694.05; 818.87] | J/mol×K | [768.33; 1019.88] | 
|
| Cp,gas | 694.05 | J/mol×K | 768.33 | Joback Calculated Property |
| Cp,gas | 714.43 | J/mol×K | 810.26 | Joback Calculated Property |
| Cp,gas | 734.42 | J/mol×K | 852.18 | Joback Calculated Property |
| Cp,gas | 754.42 | J/mol×K | 894.11 | Joback Calculated Property |
| Cp,gas | 774.88 | J/mol×K | 936.03 | Joback Calculated Property |
| Cp,gas | 796.22 | J/mol×K | 977.96 | Joback Calculated Property |
| Cp,gas | 818.87 | J/mol×K | 1019.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estra-1,3,5(10)-trien-3-ol, 16,17-epoxy-, (16«beta»,17«beta»)-.
Sources
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