Chemical Properties of 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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

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]
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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[554.62; 1516.13]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = 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 B			3.60732e+00
Coefficient C			-2.71020e-03
Coefficient D			8.64800e-07
Coefficient E			0.00000e+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

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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