Chemical Properties of [4-(5-Hydroxy-2,4-dimethoxyphenyl)-3-methoxycarbonylmethyl-5-oxocyclohexyl]acetic acid, methyl ester

InChI

InChI=1S/C20H26O8/c1-25-16-10-17(26-2)14(21)9-13(16)20-12(8-19(24)28-4)5-11(6-15(20)22)7-18(23)27-3/h9-12,20-21H,5-8H2,1-4H3

InChI Key

WDOSYFBGUSMIEG-UHFFFAOYSA-N

Formula

C20H26O8

SMILES

COC(=O)CC1CC(=O)C(c2cc(O)c(OC)cc2OC)C(CC(=O)OC)C1

Molecular Weight¹

394.42

• 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°	-735.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1297.95	kJ/mol	Joback Calculated Property
ΔfusH°	48.04	kJ/mol	Joback Calculated Property
ΔvapH°	103.92	kJ/mol	Joback Calculated Property
log10WS	-2.63		Crippen Calculated Property
logPoct/wat	2.215		Crippen Calculated Property
McVol	292.100	ml/mol	McGowan Calculated Property
Pc	1657.84	kPa	Joback Calculated Property
Inp	[2979.00; 2979.00]
Inp	2979.00		NIST
Inp	2979.00		NIST
Tboil	1049.71	K	Joback Calculated Property
Tc	1291.32	K	Joback Calculated Property
Tfus	734.24	K	Joback Calculated Property
Vc	1.036	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1013.98; 1042.93]	J/mol×K	[1049.71; 1291.32]
Cp,gas	1013.98	J/mol×K	1049.71	Joback Calculated Property
Cp,gas	1024.12	J/mol×K	1089.98	Joback Calculated Property
Cp,gas	1032.11	J/mol×K	1130.25	Joback Calculated Property
Cp,gas	1037.92	J/mol×K	1170.51	Joback Calculated Property
Cp,gas	1041.54	J/mol×K	1210.78	Joback Calculated Property
Cp,gas	1042.93	J/mol×K	1251.05	Joback Calculated Property
Cp,gas	1042.08	J/mol×K	1291.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to [4-(5-Hydroxy-2,4-dimethoxyphenyl)-3-methoxycarbonylmethyl-5-oxocyclohexyl]acetic acid, methyl ester.

Sources

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

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