Chemical Properties of 6«beta»-Hydroxy-3«alpha», 5«alpha»-cycloandrostan-17-one, TFA

InChI

InChI=1S/C21H27F3O3/c1-18-7-6-14-12(13(18)3-4-16(18)25)5-8-20(27-17(26)21(22,23)24)15-9-11(15)10-19(14,20)2/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,15-,18+,19-,20+/m1/s1

InChI Key

BISGMCOZQUQHBY-NJGCBKJZSA-N

Formula

C21H27F3O3

SMILES

CC12CCC3C(CCC4(OC(=O)C(F)(F)F)C5CC5CC34C)C1CCC2=O

Molecular Weight¹

384.43

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

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[364.83; 1076.87]	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			-3.54170e+02
Coefficient B			3.46844e+00
Coefficient C			-3.44080e-03
Coefficient D			1.40340e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	364.83	J/mol×K	273.00	Calculated Property
Cp,gas	504.38	J/mol×K	353.78	Calculated Property
Cp,gas	618.47	J/mol×K	434.56	Calculated Property
Cp,gas	711.53	J/mol×K	515.33	Calculated Property
Cp,gas	788.00	J/mol×K	596.11	Calculated Property
Cp,gas	852.32	J/mol×K	676.89	Calculated Property
Cp,gas	908.93	J/mol×K	757.67	Calculated Property
Cp,gas	962.27	J/mol×K	838.44	Calculated Property
Cp,gas	1016.77	J/mol×K	919.22	Calculated Property
Cp,gas	1076.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 6«beta»-Hydroxy-3«alpha», 5«alpha»-cycloandrostan-17-one, 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.
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