Chemical Properties of Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5«alpha»)- (CAS 1174-86-3)

Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5«alpha»)-

InChI
InChI=1S/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-21H,5-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,24+,25-/m0/s1
InChI Key
VCWDOHJFKGOMRJ-HHHNRTIISA-N
Formula
C25H38O4
SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(=O)C12C
Molecular Weight1
402.57
CAS
1174-86-3
Other Names
  • Methyl 5-«beta»-cholan-3,12-dione-24-oate
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Physical Properties

Property Value Unit Source
ΔfusH° 33.03 kJ/mol Joback Calculated Property
log10WS -5.27 Relay (1.0) Calculated Property
logPoct/wat 4.983 Crippen Calculated Property
McVol 330.250 ml/mol McGowan Calculated Property
Inp [3281.00; 3281.00]   Show Hide
Inp 3281.00 NIST
Inp 3281.00 NIST
Tfus 411.47 K Relay (1.0) Calculated Property

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 [1278.35; 1467.37] J/mol×K [999.80; 1245.12] Show Hide
Cp,gas 1278.35 J/mol×K 999.80 Joback Calculated Property
Cp,gas 1308.19 J/mol×K 1040.69 Joback Calculated Property
Cp,gas 1338.28 J/mol×K 1081.57 Joback Calculated Property
Cp,gas 1368.93 J/mol×K 1122.46 Joback Calculated Property
Cp,gas 1400.46 J/mol×K 1163.34 Joback Calculated Property
Cp,gas 1433.16 J/mol×K 1204.23 Joback Calculated Property
Cp,gas 1467.37 J/mol×K 1245.12 Joback Calculated Property

Similar Compounds

Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester. Methyl 5-«beta»-cholan-3,7-dione-24-oate. Cholan-24-oic acid, 3-oxo-, methyl ester, (5«beta»)-. 17«alpha»(H),21«beta»(H)-Bishomohopanoic acid methyl ester. Cholan-24-oic acid, methyl ester, (5«beta»)-. 5«alpha»-Cholanic acid, methyl ester. 17«beta»(H),21«beta»(H)-Bishomohopanoic acid methyl ester. 17«beta»(H),21«alpha»(H)-Bishomohopanoic acid methyl ester. 28-bishomopan-32-oic acid methyl ester. Dehydrocholic acid. Decalin-6«beta»-pentanoic acid, «gamma»,1,1,5«beta»,7«alpha»-pentamethyl, methyl ester, # 1. Decalin-6«beta»-pentanoic acid, «gamma»,1,1,5«beta»,7«alpha»-pentamethyl, methyl ester, # 2. Decalin-6«beta»-pentanoic acid, «gamma»,1,1,5«beta»,7«alpha»-pentamethyl, methyl ester, # 3. 17«beta»(H),21«beta»(H)-Trishomohopanoic acid methyl ester. Methyl olean-3-oxo-28-oate.

Find more compounds similar to Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5«alpha»)-.

Sources

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