- 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
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8671 | Relay (1.0) Calculated Property | |
| ΔfG° | -336.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1003.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 149.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.073 | Crippen Calculated Property | |
| McVol | 317.730 | ml/mol | McGowan Calculated Property |
| Pc | 1459.02 | kPa | Joback Calculated Property |
| Tboil | 702.48 | K | Relay (1.0) Calculated Property |
| Tc | 1023.53 | K | Relay (1.0) Calculated Property |
| Tfus | 470.20 | K | Relay (1.0) Calculated Property |
| Vc | 1.090 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1320.72; 1539.93] | J/mol×K | [1132.37; 1390.48] | 
|
| Cp,gas | 1320.72 | J/mol×K | 1132.37 | Joback Calculated Property |
| Cp,gas | 1353.02 | J/mol×K | 1175.39 | Joback Calculated Property |
| Cp,gas | 1386.58 | J/mol×K | 1218.41 | Joback Calculated Property |
| Cp,gas | 1421.72 | J/mol×K | 1261.42 | Joback Calculated Property |
| Cp,gas | 1458.77 | J/mol×K | 1304.44 | Joback Calculated Property |
| Cp,gas | 1498.06 | J/mol×K | 1347.46 | Joback Calculated Property |
| Cp,gas | 1539.93 | J/mol×K | 1390.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dehydrocholic acid.
Sources
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