Chemical Properties of Cholic acid (CAS 81-25-4)

InChI

InChI=1S/C25H42O5/c1-14(5-8-21(29)30)16-6-7-17-22-18(11-20(28)25(16,17)4)24(3)10-9-15(26)12-23(24,2)13-19(22)27/h14-20,22,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15-,16-,17+,18+,19-,20+,22+,23+,24-,25-/m0/s1

InChI Key

ZSNMWSXGJNFSAV-HAVJKBGOSA-N

Formula

SMILES

CC(CCC(=O)O)C1CCC2C3C(O)CC4(C)CC(O)CCC4(C)C3CC(O)C12C

Molecular Weight¹

408.57

CAS

81-25-4

Other Names

17«beta»-(1-Methyl-3-carboxypropyl)etiocholane-3«alpha»,7«alpha»,12«alpha»-triol
17Â«betaÂ»-(1-Methyl-3-carboxypropyl)etiocholane-3Â«alphaÂ»,7Â«alphaÂ»,12Â«alphaÂ»-triol
3,7,12-Trihydroxy-cholan-24-oic acid, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
3,7,12-Trihydroxy-cholan-24-oic acid, (3Â«alphaÂ»,5Â«betaÂ»,7Â«alphaÂ»,12Â«alphaÂ»)-
3-«alpha»,7-«alpha»,12-«alpha»-Trihydroxy-5-«beta»-cholan-24-oic acid
3-«alpha»,7-«alpha»,12-«alpha»-Trihydroxycholansaeure
3-Â«alphaÂ»,7-Â«alphaÂ»,12-Â«alphaÂ»-Trihydroxy-5-Â«betaÂ»-cholan-24-oic acid
3-Â«alphaÂ»,7-Â«alphaÂ»,12-Â«alphaÂ»-Trihydroxycholansaeure
3«alpha»,7«alpha»,12«alpha»-Trihydroxy-5«beta»-Cholanic acid
3Â«alphaÂ»,7Â«alphaÂ»,12Â«alphaÂ»-Trihydroxy-5Â«betaÂ»-Cholanic acid
5«beta»-Cholan-24-oic acid, 3«alpha»,7«alpha»,12«alpha»-trihydroxy-
5«beta»-Cholic acid
5Â«betaÂ»-Cholan-24-oic acid, 3Â«alphaÂ»,7Â«alphaÂ»,12Â«alphaÂ»-trihydroxy-
5Â«betaÂ»-Cholic acid
Cholalic acid
Cholalin
Cholan-24-oic acid, 3,7,12-trihydroxy-, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
Cholan-24-oic acid, 3,7,12-trihydroxy-, (3Â«alphaÂ»,5Â«betaÂ»,7Â«alphaÂ»,12Â«alphaÂ»)-
Cholsaeure
Colalin
NSC-6135

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).
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.

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Physical Properties

Property	Value	Unit	Source
Δ_fG°	-399.25	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-1102.03	kJ/mol	Joback Calculated Property
Δ_fusH°	44.51	kJ/mol	Joback Calculated Property
Δ_vapH°	139.52	kJ/mol	Joback Calculated Property
log₁₀WS	-3.37		Aq. Sol...
logP_oct/wat	3.839		Crippen Calculated Property
McVol	344.720	ml/mol	McGowan Calculated Property
P_c	1482.71	kPa	Joback Calculated Property
T_boil	1214.56	K	Joback Calculated Property
T_c	1518.63	K	Joback Calculated Property
T_fus	439.00 ± 4.00	K	NIST
V_c	1.288	m³/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[1596.14; 2155.56]	J/mol×K	[1214.56; 1518.63]

C_p,gas	1596.14	J/mol×K	1214.56	Joback Calculated Property
C_p,gas	1666.32	J/mol×K	1265.24	Joback Calculated Property
C_p,gas	1744.38	J/mol×K	1315.92	Joback Calculated Property
C_p,gas	1831.33	J/mol×K	1366.59	Joback Calculated Property
C_p,gas	1928.17	J/mol×K	1417.27	Joback Calculated Property
C_p,gas	2035.91	J/mol×K	1467.95	Joback Calculated Property
C_p,gas	2155.56	J/mol×K	1518.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholic acid.

Sources

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