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

InChI

InChI=1S/C23H36O3/c1-4-5-21(25)26-16-10-12-22(2)15(14-16)6-7-17-18-8-9-20(24)23(18,3)13-11-19(17)22/h15-19H,4-14H2,1-3H3

InChI Key

ZBPQBCXWLUSWGS-UHFFFAOYSA-N

Formula

C23H36O3

SMILES

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

Molecular Weight¹

360.53

• 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°	30.28	kJ/mol	Joback Calculated Property
log10WS	-5.45		Relay (1.0) Calculated Property
logPoct/wat	5.310		Crippen Calculated Property
McVol	300.500	ml/mol	McGowan Calculated Property
Inp	[2439.00; 2439.00]
Inp	2439.00		NIST
Inp	2439.00		NIST
Tfus	390.59	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	[1106.74; 1283.39]	J/mol×K	[904.53; 1143.14]
Cp,gas	1106.74	J/mol×K	904.53	Joback Calculated Property
Cp,gas	1135.18	J/mol×K	944.30	Joback Calculated Property
Cp,gas	1163.60	J/mol×K	984.07	Joback Calculated Property
Cp,gas	1192.31	J/mol×K	1023.83	Joback Calculated Property
Cp,gas	1221.63	J/mol×K	1063.60	Joback Calculated Property
Cp,gas	1251.89	J/mol×K	1103.37	Joback Calculated Property
Cp,gas	1283.39	J/mol×K	1143.14	Joback Calculated Property

Similar Compounds

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

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.