Chemical Properties of Isochenodeoxycholic acid, acetate-methyl ester

Isochenodeoxycholic acid, acetate-methyl ester

InChI
InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20?,21+,22?,23?,24?,25-,27?,28+,29-/m1/s1
InChI Key
ZKHVKSAMEUAGEN-JCTYIVIQSA-N
Formula
C29H46O6
SMILES
COC(=O)CC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)CC1C[C@H]3OC(C)=O
Molecular Weight1
490.68
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 55.25 kJ/mol Joback Calculated Property
log10WS -5.45 Relay (1.0) Calculated Property
logPoct/wat 5.708 Crippen Calculated Property
McVol 398.350 ml/mol McGowan Calculated Property
Inp [3319.00; 3319.00]   Show Hide
Inp 3319.00 NIST
Inp 3319.00 NIST
Tfus 387.63 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 [1564.94; 1765.52] J/mol×K [1062.78; 1302.19] Show Hide
Cp,gas 1564.94 J/mol×K 1062.78 Joback Calculated Property
Cp,gas 1596.07 J/mol×K 1102.68 Joback Calculated Property
Cp,gas 1627.69 J/mol×K 1142.58 Joback Calculated Property
Cp,gas 1660.11 J/mol×K 1182.48 Joback Calculated Property
Cp,gas 1693.67 J/mol×K 1222.38 Joback Calculated Property
Cp,gas 1728.70 J/mol×K 1262.28 Joback Calculated Property
Cp,gas 1765.52 J/mol×K 1302.19 Joback Calculated Property

Similar Compounds

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

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

Sources

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.