Chemical Properties of Cholan-24-oic acid, 3,6-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»)- (CAS 1181-65-3)

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-/m0/s1

InChI Key

WNTBZUNELXADHT-GHEUCUPXSA-N

Formula

C29H46O6

SMILES

COC(=O)CCC(C)C1CCC2C3CC(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C

Molecular Weight¹

490.67

CAS

1181-65-3

Other Names

• Hyodeoxycholic acid, acetate-methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8077		Relay (... Calculated Property
ΔfG°	-377.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1317.69	kJ/mol	Relay (... Calculated Property
ΔfusH°	50.50	kJ/mol	Joback Calculated Property
ΔvapH°	150.67	kJ/mol	Relay (... Calculated Property
IE	8.60	eV	Relay (... Calculated Property
log10WS	-5.39		Relay (... Calculated Property
logPoct/wat	5.708		Crippen Calculated Property
McVol	398.350	ml/mol	McGowan Calculated Property
Pc	926.11	kPa	Joback Calculated Property
Inp	[3397.00; 3397.00]
Inp	3397.00		NIST
Inp	3397.00		NIST
Tboil	708.54	K	Relay (... Calculated Property
Tc	994.33	K	Relay (... Calculated Property
Tfus	395.10	K	Relay (... Calculated Property
Vc	1.428	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1610.75; 1848.57]	J/mol×K	[1116.79; 1367.31]
Cp,gas	1610.75	J/mol×K	1116.79	Joback Calculated Property
Cp,gas	1646.27	J/mol×K	1158.54	Joback Calculated Property
Cp,gas	1682.95	J/mol×K	1200.30	Joback Calculated Property
Cp,gas	1721.15	J/mol×K	1242.05	Joback Calculated Property
Cp,gas	1761.24	J/mol×K	1283.81	Joback Calculated Property
Cp,gas	1803.59	J/mol×K	1325.56	Joback Calculated Property
Cp,gas	1848.57	J/mol×K	1367.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3,6-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.