Chemical Properties of Tetrahydrosmilagenin

InChI

InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h17-25,28-30H,5-16H2,1-4H3

InChI Key

QOZJGOAPWUNUFZ-UHFFFAOYSA-N

Formula

C27H48O3

SMILES

CC(CO)CCCC(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C

Molecular Weight¹

420.67

• 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).
• 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
ΔfG°	-105.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-878.68	kJ/mol	Joback Calculated Property
ΔfusH°	45.70	kJ/mol	Joback Calculated Property
ΔvapH°	121.62	kJ/mol	Joback Calculated Property
log10WS	-6.54		Crippen Calculated Property
logPoct/wat	5.412		Crippen Calculated Property
McVol	365.460	ml/mol	McGowan Calculated Property
Pc	1150.65	kPa	Joback Calculated Property
Inp	[1681.00; 1681.00]
Inp	1681.00		NIST
Inp	1681.00		NIST
Tboil	1118.26	K	Joback Calculated Property
Tc	1379.44	K	Joback Calculated Property
Tfus	627.27	K	Joback Calculated Property
Vc	1.371	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1549.90; 1846.83]	J/mol×K	[1118.26; 1379.44]
Cp,gas	1549.90	J/mol×K	1118.26	Joback Calculated Property
Cp,gas	1591.52	J/mol×K	1161.79	Joback Calculated Property
Cp,gas	1635.60	J/mol×K	1205.32	Joback Calculated Property
Cp,gas	1682.65	J/mol×K	1248.85	Joback Calculated Property
Cp,gas	1733.20	J/mol×K	1292.38	Joback Calculated Property
Cp,gas	1787.75	J/mol×K	1335.91	Joback Calculated Property
Cp,gas	1846.83	J/mol×K	1379.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to Tetrahydrosmilagenin.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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