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

• 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	0.9752		Relay (... Calculated Property
ΔfG°	-735.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1317.38	kJ/mol	Relay (... Calculated Property
ΔfusH°	48.04	kJ/mol	Joback Calculated Property
ΔvapH°	130.15	kJ/mol	Relay (... Calculated Property
IE	7.88	eV	Relay (... Calculated Property
log10WS	-2.67		Relay (... 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	675.69	K	Relay (... Calculated Property
Tc	948.19	K	Relay (... Calculated Property
Tfus	431.11	K	Relay (... Calculated Property
Vc	1.009	m3/kmol	Relay (... 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

• 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.