Chemical Properties of Murocholic acid, acetate-methyl ester

Murocholic acid, acetate-methyl ester

InChI
InChI=1S/C29H46O6/c1-17(7-10-27(32)33-6)22-8-9-23-21-16-26(35-19(3)31)25-15-20(34-18(2)30)11-13-29(25,5)24(21)12-14-28(22,23)4/h17,20-26H,7-16H2,1-6H3/t17-,20-,21+,22-,23+,24+,25+,26-,28-,29-/m1/s1
InChI Key
WNTBZUNELXADHT-CQRMURAWSA-N
Formula
C29H46O6
SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Weight1
490.68
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Physical Properties

Property Value Unit Source
ΔfusH° 55.25 kJ/mol Joback Calculated Property
log10WS -5.39 Relay (1.0) Calculated Property
logPoct/wat 5.708 Crippen Calculated Property
McVol 398.350 ml/mol McGowan Calculated Property
Inp 3405.00 NIST
Tfus 391.00 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 [554.62; 1516.13] 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-2.45788e+02
Coefficient B3.60732e+00
Coefficient C-2.71020e-03
Coefficient D8.64800e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 554.62 J/mol×K 273.00 Calculated Property
Cp,gas 729.49 J/mol×K 353.78 Calculated Property
Cp,gas 880.97 J/mol×K 434.56 Calculated Property
Cp,gas 1011.79 J/mol×K 515.33 Calculated Property
Cp,gas 1124.70 J/mol×K 596.11 Calculated Property
Cp,gas 1222.42 J/mol×K 676.89 Calculated Property
Cp,gas 1307.68 J/mol×K 757.67 Calculated Property
Cp,gas 1383.24 J/mol×K 838.44 Calculated Property
Cp,gas 1451.81 J/mol×K 919.22 Calculated Property
Cp,gas 1516.13 J/mol×K 1000.00 Calculated Property

Similar Compounds

Cholan-24-oic acid, 3,6-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»)-. Isochenodeoxycholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)-. Isoursodeoxycholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)-. Homochenodeoxycholic acid, acetate-methyl ester. Homooursodeoxycholic acid, acetate-methyl ester. Norchenodeoxycholic acid, acetate-methyl ester. Norursodeoxycholic acid, acetate-methyl ester. 3«alpha»,7«beta»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-. 3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)-. Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Homocholic acid, acetate-methyl ester.

Find more compounds similar to Murocholic acid, acetate-methyl ester.

Sources

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