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

InChI

InChI=1S/C27H44O3/c1-4-5-6-7-8-9-25(29)30-20-14-16-26(2)19(18-20)10-11-21-22-12-13-24(28)27(22,3)17-15-23(21)26/h19-23H,4-18H2,1-3H3

InChI Key

BTEOMWNRKOOBJV-UHFFFAOYSA-N

Formula

C27H44O3

SMILES

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

Molecular Weight¹

416.64

• 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°	40.64	kJ/mol	Joback Calculated Property
log10WS	-6.70		Relay (1.0) Calculated Property
logPoct/wat	6.870		Crippen Calculated Property
McVol	356.860	ml/mol	McGowan Calculated Property
Inp	[2695.00; 2695.00]
Inp	2695.00		NIST
Inp	2695.00		NIST
Tfus	387.56	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	[1378.22; 1581.33]	J/mol×K	[996.05; 1230.12]
Cp,gas	1378.22	J/mol×K	996.05	Joback Calculated Property
Cp,gas	1409.86	J/mol×K	1035.06	Joback Calculated Property
Cp,gas	1441.96	J/mol×K	1074.07	Joback Calculated Property
Cp,gas	1474.84	J/mol×K	1113.09	Joback Calculated Property
Cp,gas	1508.81	J/mol×K	1152.10	Joback Calculated Property
Cp,gas	1544.21	J/mol×K	1191.11	Joback Calculated Property
Cp,gas	1581.33	J/mol×K	1230.12	Joback Calculated Property

Similar Compounds

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

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.