Chemical Properties of 1-O-(24-chenodeoxycholyl)-«beta»-D-glucopyranose, TFA

InChI

InChI=1S/C42H44F18O15/c1-15(18-5-6-19-24-20(9-11-36(18,19)3)35(2)10-8-17(69-30(63)38(46,47)48)12-16(35)13-21(24)71-31(64)39(49,50)51)4-7-23(61)72-28-27(75-34(67)42(58,59)60)26(74-33(66)41(55,56)57)25(73-32(65)40(52,53)54)22(70-28)14-68-29(62)37(43,44)45/h15-22,24-28H,4-14H2,1-3H3/t15-,16?,17-,18-,19?,20?,21-,22-,24?,25-,26+,27-,28+,35+,36-/m0/s1

InChI Key

YGPQRMKMRCMANY-YXTYLQBASA-N

Formula

C42H44F18O15

SMILES

CC(CCC(=O)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C1CCC2C3C(OC(=O)C(F)(F)F)CC4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C

Molecular Weight¹

1130.76

• 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).
• 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
ΔfG°	-4786.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-6181.43	kJ/mol	Joback Calculated Property
ΔfusH°	110.38	kJ/mol	Joback Calculated Property
ΔvapH°	150.68	kJ/mol	Joback Calculated Property
log10WS	-11.32		Crippen Calculated Property
logPoct/wat	8.416		Crippen Calculated Property
McVol	638.150	ml/mol	McGowan Calculated Property
Pc	402.90	kPa	Joback Calculated Property
Inp	[3381.00; 3381.00]
Inp	3381.00		NIST
Inp	3381.00		NIST
Tboil	1714.69	K	Joback Calculated Property
Tc	3031.07	K	Joback Calculated Property
Tfus	1176.11	K	Joback Calculated Property
Vc	2.537	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[3217.80; 12040.87]	J/mol×K	[1714.69; 3031.07]
Cp,gas	3217.80	J/mol×K	1714.69	Joback Calculated Property
Cp,gas	3770.86	J/mol×K	1934.09	Joback Calculated Property
Cp,gas	4592.55	J/mol×K	2153.48	Joback Calculated Property
Cp,gas	5756.62	J/mol×K	2372.88	Joback Calculated Property
Cp,gas	7336.85	J/mol×K	2592.27	Joback Calculated Property
Cp,gas	9407.01	J/mol×K	2811.67	Joback Calculated Property
Cp,gas	12040.87	J/mol×K	3031.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-O-(24-chenodeoxycholyl)-«beta»-D-glucopyranose, TFA.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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