Chemical Properties of 5-Pregnen-3«beta»-ol-20-one, trifluoroacetate

InChI

InChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3

InChI Key

XMFYUFNYYIKKQW-UHFFFAOYSA-N

Formula

C23H31F3O3

SMILES

CC(=O)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C

Molecular Weight¹

412.49

• 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°	36.61	kJ/mol	Joback Calculated Property
log10WS	-5.30		Relay (1.0) Calculated Property
logPoct/wat	5.628		Crippen Calculated Property
McVol	301.510	ml/mol	McGowan Calculated Property
Inp	[2564.00; 2627.50]
Inp	2627.50		NIST
Inp	2564.00		NIST
Inp	2564.00		NIST
Inp	2627.50		NIST
Tfus	404.15	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1069.23; 1220.57]	J/mol×K	[871.43; 1093.96]
Cp,gas	1069.23	J/mol×K	871.43	Joback Calculated Property
Cp,gas	1093.50	J/mol×K	908.52	Joback Calculated Property
Cp,gas	1117.74	J/mol×K	945.61	Joback Calculated Property
Cp,gas	1142.25	J/mol×K	982.69	Joback Calculated Property
Cp,gas	1167.35	J/mol×K	1019.78	Joback Calculated Property
Cp,gas	1193.35	J/mol×K	1056.87	Joback Calculated Property
Cp,gas	1220.57	J/mol×K	1093.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Pregnen-3«beta»-ol-20-one, trifluoroacetate.

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.
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