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

Cholic acid

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
C24H40O5
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
  • 3,7,12-Trihydroxy-cholan-24-oic acid, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
  • 3-«alpha»,7-«alpha»,12-«alpha»-Trihydroxy-5-«beta»-cholan-24-oic acid
  • 3-«alpha»,7-«alpha»,12-«alpha»-Trihydroxycholansaeure
  • 3«alpha»,7«alpha»,12«alpha»-Trihydroxy-5«beta»-Cholanic acid
  • 5«beta»-Cholan-24-oic acid, 3«alpha»,7«alpha»,12«alpha»-trihydroxy-
  • 5«beta»-Cholic acid
  • Cholalic acid
  • Cholalin
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
  • Cholsaeure
  • Colalin
  • NSC-6135
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Physical Properties

Property Value Unit Source
ΔfusH° 44.51 kJ/mol Joback Calculated Property
log10WS -3.37 Aq. Solubility Prediction
logPoct/wat 3.839 Crippen Calculated Property
McVol 344.720 ml/mol McGowan Calculated Property
Tfus 439.00 ± 4.00 K NIST

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 [1596.14; 2155.56] J/mol×K [1214.56; 1518.63] Show Hide
Cp,gas 1596.14 J/mol×K 1214.56 Joback Calculated Property
Cp,gas 1666.32 J/mol×K 1265.24 Joback Calculated Property
Cp,gas 1744.38 J/mol×K 1315.92 Joback Calculated Property
Cp,gas 1831.33 J/mol×K 1366.59 Joback Calculated Property
Cp,gas 1928.17 J/mol×K 1417.27 Joback Calculated Property
Cp,gas 2035.91 J/mol×K 1467.95 Joback Calculated Property
Cp,gas 2155.56 J/mol×K 1518.63 Joback Calculated Property

Similar Compounds

3Beta,7beta,12beta-trihydroxy-5beta-cholan-24-oic acid. 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate. Methyl cholate. allo-Cholanic (5«alpha») acid, methyl ester. 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Lithocholic acid. 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester. Allopregnane-3«alpha»,20«alpha»-diol. Pregnane-3,20-diol, (3«alpha»,5«beta»)-. 5«alpha»-Pregnan-3«beta»,20«beta»-diol. 5«beta»-Pregnan-3«beta»,20«beta»-diol. 5«beta»-Pregnan-3«beta»,20«alpha»-diol. Pregnane-3,20-diol, (3«alpha»,5«beta»,20S)-.

Find more compounds similar to Cholic acid.

Sources

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