Chemical Properties of Dehydrocholic acid (CAS 81-23-2)

InChI

InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m0/s1

InChI Key

OHXPGWPVLFPUSM-FLXXOENNSA-N

Formula

C24H34O5

SMILES

CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C

Molecular Weight¹

402.52

CAS

81-23-2

Other Names

• Cholan-24-oic acid, 3,7,12-trioxo-, (5«beta»)-
• 5«beta»-Cholan-24-oic acid, 3,7,12-trioxo-
• Acolen
• Bilidren
• Bilostat
• Cholagon
• Cholic acid, dehydro-
• Cholimed
• Chologon
• Decholin
• Dehychol
• Dehycol
• Dehycon
• Dehydrocholate
• Dehystolin
• Deidrocolico Vita
• Didocol
• Didrocolo
• Dilabil
• Drenobyl
• DHC
• Erebile
• Felacrinos
• Hykolex
• Ketocholanic Acid
• Novocolin
• Oxycholin
• Procholon
• Sanocholen
• Triketocholanic acid
• 3,7,12-Triketo-5«beta»-cholanic acid
• 3,7,12-Triketo-5«beta»-cholanoic acid
• 3,7,12-Triketocholanic acid
• 3,7,12-Trioxo-5«beta»-cholanic acid
• 3,7,12-Trioxocholanic acid
• 5«beta»-Cholanic acid, 3,7,12-trioxo-
• Biochol
• Cholan DH
• Dee-Co
• Doxycholpotassium
• Ketochol
• Khologon
• 3,7,12-Trioxo-5«beta»-cholan-24-oic acid
• Acide dehydrocholique
• Dehydrocholsaeure
• Dilahil
• Atrocholin
• 3,7,12-Trioxo-24-cholanic acid
• Cholepatin
• 3,7,12-Tri-keto-5«beta»-Cholan-24-oic acid
• Hydrochol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[427.74; 1228.70]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.15458e+02
Coefficient B			2.89556e+00
Coefficient C			-2.17340e-03
Coefficient D			7.22000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	427.74	J/mol×K	273.00	Calculated Property
Cp,gas	568.88	J/mol×K	353.78	Calculated Property
Cp,gas	691.65	J/mol×K	434.56	Calculated Property
Cp,gas	798.34	J/mol×K	515.33	Calculated Property
Cp,gas	891.24	J/mol×K	596.11	Calculated Property
Cp,gas	972.63	J/mol×K	676.89	Calculated Property
Cp,gas	1044.78	J/mol×K	757.67	Calculated Property
Cp,gas	1109.99	J/mol×K	838.44	Calculated Property
Cp,gas	1170.54	J/mol×K	919.22	Calculated Property
Cp,gas	1228.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dehydrocholic acid.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.