Chemical Properties of koprostan-3-one

InChI

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23-,24?,25?,26+,27-/m0/s1

InChI Key

PESKGJQREUXSRR-WSDUGZDCSA-N

Formula

C27H46O

SMILES

CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

Molecular Weight¹

386.65

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6280		Relay (... Calculated Property
ΔfG°	197.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-512.03	kJ/mol	Relay (... Calculated Property
ΔfusH°	30.81	kJ/mol	Joback Calculated Property
ΔvapH°	118.82	kJ/mol	Relay (... Calculated Property
IE	8.94	eV	Relay (... Calculated Property
log10WS	-7.68		Relay (... Calculated Property
logPoct/wat	7.677		Crippen Calculated Property
McVol	349.420	ml/mol	McGowan Calculated Property
Pc	1025.31	kPa	Joback Calculated Property
Inp	[498.40; 3073.00]
Inp	3073.00		NIST
Inp	498.40		NIST
Inp	3073.00		NIST
Inp	498.40		NIST
Tboil	685.48	K	Relay (... Calculated Property
Tc	963.89	K	Relay (... Calculated Property
Tfus	397.65	K	Relay (... Calculated Property
Vc	1.247	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1308.06; 1505.29]	J/mol×K	[918.88; 1150.52]
Cp,gas	1308.06	J/mol×K	918.88	Joback Calculated Property
Cp,gas	1339.92	J/mol×K	957.49	Joback Calculated Property
Cp,gas	1371.74	J/mol×K	996.09	Joback Calculated Property
Cp,gas	1403.86	J/mol×K	1034.70	Joback Calculated Property
Cp,gas	1436.61	J/mol×K	1073.31	Joback Calculated Property
Cp,gas	1470.31	J/mol×K	1111.92	Joback Calculated Property
Cp,gas	1505.29	J/mol×K	1150.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to koprostan-3-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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