Chemical Properties of Homocholic acid, acetate-methyl ester

Homocholic acid, acetate-methyl ester

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InChI
InChI=1S/C32H50O8/c1-18(9-8-10-29(36)37-7)24-11-12-25-30-26(17-28(32(24,25)6)40-21(4)35)31(5)14-13-23(38-19(2)33)15-22(31)16-27(30)39-20(3)34/h18,22-28,30H,8-17H2,1-7H3/t18-,22?,23-,24?,25?,26?,27-,28+,30?,31+,32-/m0/s1
InChI Key
ZIGHEEYIWXXOSP-MXQUNYRJSA-N
Formula
C32H50O8
SMILES
COC(=O)CCCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C
Molecular Weight1
562.73
Sources

Physical Properties

Property Value Unit Source
Δf -594.30 kJ/mol Joback Calculated Property
Δfgas -1519.45 kJ/mol Joback Calculated Property
Δfus 62.13 kJ/mol Joback Calculated Property
Δvap 119.42 kJ/mol Joback Calculated Property
logPoct/wat 5.64 Crippen Calculated Property
Pc 788.60 kPa Joback Calculated Property
Tboil 1257.05 K Joback Calculated Property
Tc 1552.55 K Joback Calculated Property
Tfus 800.56 K Joback Calculated Property
Vc 1.70 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1904.41 J/mol×K 1257.05 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 4
-CH3 7
-CH2- 3
>C< (ring) 2
>C=O (nonring) 4
>CH- (ring) 8
-CH2- (ring) 7

Similar Compounds

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. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-. Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Norcholic acid, acetate-methyl ester. Homochenodeoxycholic acid, acetate-methyl ester. Homooursodeoxycholic acid, acetate-methyl ester. 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Isochenodeoxycholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)-. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)-. Isoursodeoxycholic acid, acetate-methyl ester. Isobornyl laureate. Isobornyl caprate.

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