Chemical Properties of Etiocholan-3«alpha»-ol-17-one, acetate

InChI

InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3

InChI Key

FDCINQSOYQUNKB-UHFFFAOYSA-N

Formula

C21H32O3

SMILES

CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1

Molecular Weight¹

332.48

• 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°	25.10	kJ/mol	Joback Calculated Property
log10WS	-4.89		Relay (1.0) Calculated Property
logPoct/wat	4.530		Crippen Calculated Property
McVol	272.320	ml/mol	McGowan Calculated Property
Inp	[2349.00; 2349.00]
Inp	2349.00		NIST
Inp	2349.00		NIST
Tfus	410.01	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	[977.38; 1145.13]	J/mol×K	[858.77; 1104.16]
Cp,gas	977.38	J/mol×K	858.77	Joback Calculated Property
Cp,gas	1004.86	J/mol×K	899.67	Joback Calculated Property
Cp,gas	1032.08	J/mol×K	940.57	Joback Calculated Property
Cp,gas	1059.38	J/mol×K	981.46	Joback Calculated Property
Cp,gas	1087.10	J/mol×K	1022.36	Joback Calculated Property
Cp,gas	1115.57	J/mol×K	1063.26	Joback Calculated Property
Cp,gas	1145.13	J/mol×K	1104.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Etiocholan-3«alpha»-ol-17-one, acetate.

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.