Chemical Properties of Cholan-24-oic acid, methyl ester, (5«beta»)- (CAS 2204-14-0)

Cholan-24-oic acid, methyl ester, (5«beta»)-

InChI
InChI=1S/C25H42O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h17-22H,5-16H2,1-4H3
InChI Key
YHTRVWPOAJKWBV-UHFFFAOYSA-N
Formula
C25H42O2
SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
Molecular Weight1
374.60
CAS
2204-14-0
Other Names
  • 5«beta»-Cholan-24-oic acid, methyl ester
  • Methyl cholanate
  • Methyl 5«beta»-cholanate
  • Methyl-5«beta»-cholan-24-oate
  • Methyl-5«beta»-cholanoate
  • 5«beta»-Cholanic acid methyl ester
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Physical Properties

Property Value Unit Source
ΔfusH° 34.01 kJ/mol Joback Calculated Property
log10WS -6.65 Relay (1.0) Calculated Property
logPoct/wat 6.625 Crippen Calculated Property
McVol 327.110 ml/mol McGowan Calculated Property
Inp [2906.00; 2906.00]   Show Hide
Inp 2906.00 NIST
Inp 2906.00 NIST
Tfus 368.80 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.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [432.56; 1280.23] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-3.04848e+02
Coefficient B3.38988e+00
Coefficient C-2.79260e-03
Coefficient D9.87800e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 432.56 J/mol×K 273.00 Calculated Property
Cp,gas 588.64 J/mol×K 353.78 Calculated Property
Cp,gas 721.95 J/mol×K 434.56 Calculated Property
Cp,gas 835.63 J/mol×K 515.33 Calculated Property
Cp,gas 932.79 J/mol×K 596.11 Calculated Property
Cp,gas 1016.57 J/mol×K 676.89 Calculated Property
Cp,gas 1090.07 J/mol×K 757.67 Calculated Property
Cp,gas 1156.44 J/mol×K 838.44 Calculated Property
Cp,gas 1218.78 J/mol×K 919.22 Calculated Property
Cp,gas 1280.23 J/mol×K 1000.00 Calculated Property

Similar Compounds

17«alpha»(H),21«beta»(H)-Bishomohopanoic acid methyl ester. 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. Decalin-6«beta»-pentanoic acid, «gamma»,1,1,5«beta»,7«alpha»-pentamethyl, methyl ester, # 3. 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, # 1. 17«beta»(H),21«beta»(H)-Trishomohopanoic acid methyl ester. Cholan-24-oic acid, 3-oxo-, methyl ester, (5«beta»)-. 17«beta»(H),21«beta»(H)-Homohopanoic acid methyl ester. 28-Norhomohopan-31-oic acid methyl ester. Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5«alpha»)-. Methyl 5-«beta»-cholan-3,7-dione-24-oate. Decalin-6«beta»-pentanoic acid, «beta»,1,1,5«beta»,7«alpha»-pentamethyl, methyl ester, # 2.

Find more compounds similar to Cholan-24-oic acid, methyl ester, (5«beta»)-.

Sources

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