- InChI
- InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3
- InChI Key
- HKUKRSLIEVXDMS-UHFFFAOYSA-N
- Formula
- C25H26O3
- SMILES
-
CC12CCC3c4ccc(OC(=O)c5ccccc5)c
c4CCC3C1CCC2=O - Molecular Weight1
- 374.47
- CAS
- 2393-53-5
- Other Names
-
- Benzoate d'oestrone
- 3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one
- 3-Hydroxyestra-1,3,5(10)-trien-17-one benzoate
- Ketohydroxyestrin benzoate
- Ketohydroxyoestrin benzoate
- Oestronbenzoat
- Estra-1,3,5(10)-trien-17-one, 3-(benzoyloxy)-
- Estrone 3-benzoate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 153.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -290.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.15 | kJ/mol | Joback Calculated Property |
| log10WS | -6.72 | Crippen Calculated Property | |
| logPoct/wat | 5.331 | Crippen Calculated Property | |
| McVol | 292.020 | ml/mol | McGowan Calculated Property |
| Pc | 1661.90 | kPa | Joback Calculated Property |
| Tboil | 1003.16 | K | Joback Calculated Property |
| Tc | 1268.71 | K | Joback Calculated Property |
| Tfus | 656.21 | K | Joback Calculated Property |
| Vc | 1.103 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1031.04; 1176.79] | J/mol×K | [1003.16; 1268.71] | 
|
| Cp,gas | 1031.04 | J/mol×K | 1003.16 | Joback Calculated Property |
| Cp,gas | 1054.18 | J/mol×K | 1047.42 | Joback Calculated Property |
| Cp,gas | 1077.36 | J/mol×K | 1091.68 | Joback Calculated Property |
| Cp,gas | 1100.88 | J/mol×K | 1135.94 | Joback Calculated Property |
| Cp,gas | 1125.08 | J/mol×K | 1180.19 | Joback Calculated Property |
| Cp,gas | 1150.28 | J/mol×K | 1224.45 | Joback Calculated Property |
| Cp,gas | 1176.79 | J/mol×K | 1268.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone, benzoate.
Sources
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