Chemical Properties of Homocholic acid, acetate-methyl ester

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

• 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	0.9447		Relay (... Calculated Property
ΔfG°	-594.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1680.24	kJ/mol	Relay (... Calculated Property
ΔfusH°	62.13	kJ/mol	Joback Calculated Property
ΔvapH°	162.13	kJ/mol	Relay (... Calculated Property
IE	8.55	eV	Relay (... Calculated Property
log10WS	-5.34		Relay (... Calculated Property
logPoct/wat	5.640		Crippen Calculated Property
McVol	448.060	ml/mol	McGowan Calculated Property
Pc	788.60	kPa	Joback Calculated Property
Inp	[3435.00; 3435.00]
Inp	3435.00		NIST
Inp	3435.00		NIST
Tboil	738.35	K	Relay (... Calculated Property
Tc	1032.25	K	Relay (... Calculated Property
Tfus	388.65	K	Relay (... Calculated Property
Vc	1.601	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1904.41; 2227.14]	J/mol×K	[1257.05; 1552.55]
Cp,gas	1904.41	J/mol×K	1257.05	Joback Calculated Property
Cp,gas	1950.18	J/mol×K	1306.30	Joback Calculated Property
Cp,gas	1998.40	J/mol×K	1355.55	Joback Calculated Property
Cp,gas	2049.64	J/mol×K	1404.80	Joback Calculated Property
Cp,gas	2104.47	J/mol×K	1454.05	Joback Calculated Property
Cp,gas	2163.45	J/mol×K	1503.30	Joback Calculated Property
Cp,gas	2227.14	J/mol×K	1552.55	Joback Calculated Property

Similar Compounds

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

Sources

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

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