Chemical Properties of 1,3,5(10)-Oestratrien-17«beta»-ol, TFA

InChI

InChI=1S/C20H23F3O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)25-18(24)20(21,22)23/h2-5,14-17H,6-11H2,1H3/t14-,15-,16+,17+,19+/m0/s1

InChI Key

HOAPZVGQTWGAQC-DOEOUOAPSA-N

Formula

C20H23F3O2

SMILES

CC12CCC3c4ccccc4CCC3C1CCC2OC(=O)C(F)(F)F

Molecular Weight¹

352.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.45	kJ/mol	Joback Calculated Property
log10WS	-5.54		Relay (1.0) Calculated Property
logPoct/wat	5.017		Crippen Calculated Property
McVol	249.070	ml/mol	McGowan Calculated Property
Inp	[2155.00; 2185.00]
Inp	2155.00		NIST
Inp	2185.00		NIST
Inp	2155.00		NIST
Tfus	362.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[335.01; 923.79]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.14770e+02
Coefficient B			2.54422e+00
Coefficient C			-2.14436e-03
Coefficient D			7.38700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	335.01	J/mol×K	273.00	Calculated Property
Cp,gas	449.64	J/mol×K	353.78	Calculated Property
Cp,gas	546.52	J/mol×K	434.56	Calculated Property
Cp,gas	627.97	J/mol×K	515.33	Calculated Property
Cp,gas	696.35	J/mol×K	596.11	Calculated Property
Cp,gas	753.98	J/mol×K	676.89	Calculated Property
Cp,gas	803.21	J/mol×K	757.67	Calculated Property
Cp,gas	846.36	J/mol×K	838.44	Calculated Property
Cp,gas	885.77	J/mol×K	919.22	Calculated Property
Cp,gas	923.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5(10)-Oestratrien-17«beta»-ol, TFA.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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