Chemical Properties of 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester

InChI

InChI=1S/C33H50O10/c1-17(9-12-28(38)39-8)23-10-11-24-29-25(16-27(33(23,24)7)41-19(3)35)32(6)14-13-22(40-18(2)34)15-26(32)30(42-20(4)36)31(29)43-21(5)37/h17,22-27,29-31H,9-16H2,1-8H3/t17?,22-,23?,24?,25?,26+,27+,29?,30+,31-,32?,33?/m0/s1

InChI Key

NDZQWHMQQJDYRD-QMMSOFMJSA-N

Formula

C33H50O10

SMILES

COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C

Molecular Weight¹

606.74

• 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	0.9968		Relay (... Calculated Property
ΔfG°	-827.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1998.58	kJ/mol	Relay (... Calculated Property
ΔfusH°	68.58	kJ/mol	Joback Calculated Property
ΔvapH°	170.31	kJ/mol	Relay (... Calculated Property
IE	8.49	eV	Relay (... Calculated Property
log10WS	-4.67		Relay (... Calculated Property
logPoct/wat	4.791		Crippen Calculated Property
McVol	469.590	ml/mol	McGowan Calculated Property
Pc	753.08	kPa	Joback Calculated Property
Inp	[3615.00; 3615.00]
Inp	3615.00		NIST
Inp	3615.00		NIST
Tboil	747.26	K	Relay (... Calculated Property
Tc	1041.59	K	Relay (... Calculated Property
Tfus	391.19	K	Relay (... Calculated Property
Vc	1.669	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[2042.51; 2425.51]	J/mol×K	[1351.55; 1693.42]
Cp,gas	2042.51	J/mol×K	1351.55	Joback Calculated Property
Cp,gas	2094.96	J/mol×K	1408.53	Joback Calculated Property
Cp,gas	2150.91	J/mol×K	1465.51	Joback Calculated Property
Cp,gas	2211.16	J/mol×K	1522.48	Joback Calculated Property
Cp,gas	2276.49	J/mol×K	1579.46	Joback Calculated Property
Cp,gas	2347.67	J/mol×K	1636.44	Joback Calculated Property
Cp,gas	2425.51	J/mol×K	1693.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, acetate-methyl ester.

Sources

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

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