- InChI
- InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
- InChI Key
- VOXZDWNPVJITMN-LESVLKBLSA-N
- Formula
- C18H24O2
- SMILES
- CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
- Molecular Weight1
- 272.38
- CAS
- 57-91-0
- Other Names
-
- Estra-1,3,5(10)-triene-3,17-diol, (17«alpha»)-
- 17«alpha»-Estradiol
- Epiestradiol
- Estra-1,3,5(10)-triene-3,17«alpha»-diol
- Oestra-1,3,5(10)-triene-3,17«alpha»-diol
- 1,3,5-Estratriene-3,17«alpha»-diol
- 17«alpha»-Oestradiol
- 3,17«alpha»-Dihydroxyestra-1,3,5(10)-triene
- 3,17«alpha»-Dihydroxyoestra-1,3,5(10)-triene
- 3,17-Dihydroxyestratriene
- Estradiol, 17«alpha»-
- Oestradiol-17«alpha»
- Estra-1,3,5(10)-triene-3,17alpha-diol
- 17-Epiestradiol
- NSC 20293
- Epiestrol
- Estra-1,3,5(10)-triene-3,17-diol
- 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 | 0.6870 | Relay (1.0) Calculated Property | |
| ΔfG° | 49.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -315.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 137.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.609 | Crippen Calculated Property | |
| McVol | 219.880 | ml/mol | McGowan Calculated Property |
| Pc | 2576.72 | kPa | Joback Calculated Property |
| Inp | [2707.40; 2743.90] |
|
|
| Inp | 2725.10 | NIST | |
| Inp | 2742.90 | NIST | |
| Inp | 2743.90 | NIST | |
| Inp | 2707.40 | NIST | |
| Tboil | 658.90 | K | Relay (1.0) Calculated Property |
| Tc | 962.29 | K | Relay (1.0) Calculated Property |
| Tfus | 460.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.773 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [748.75; 869.14] | J/mol×K | [835.36; 1069.90] |
|
| Cp,gas | 748.75 | J/mol×K | 835.36 | Joback Calculated Property |
| Cp,gas | 768.05 | J/mol×K | 874.45 | Joback Calculated Property |
| Cp,gas | 787.26 | J/mol×K | 913.54 | Joback Calculated Property |
| Cp,gas | 806.67 | J/mol×K | 952.63 | Joback Calculated Property |
| Cp,gas | 826.60 | J/mol×K | 991.72 | Joback Calculated Property |
| Cp,gas | 847.32 | J/mol×K | 1030.81 | Joback Calculated Property |
| Cp,gas | 869.14 | J/mol×K | 1069.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «alpha»-Estradiol.
Sources
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