Chemical Properties of Ent- agathic acid methyl ester

InChI

InChI=1S/C21H32O4/c1-14(13-19(22)24-4)8-10-17-15(2)9-11-18-16(20(23)25-5)7-6-12-21(17,18)3/h13,16-18H,2,6-12H2,1,3-5H3/b14-13+/t16?,17-,18-,21+/m0/s1

InChI Key

MLSGWHAHBQGEBV-QAMHRUCZSA-N

Formula

C21H32O4

SMILES

C=C1CCC2C(C(=O)OC)CCCC2(C)C1CCC(C)=CC(=O)OC

Molecular Weight¹

348.48

• 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	0.6341		Relay (1.0) Calculated Property
ΔfG°	-164.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-791.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.17	kJ/mol	Joback Calculated Property
ΔvapH°	108.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-4.63		Relay (1.0) Calculated Property
logPoct/wat	4.448		Crippen Calculated Property
McVol	291.310	ml/mol	McGowan Calculated Property
Pc	1344.71	kPa	Joback Calculated Property
Inp	[2553.00; 2553.00]
Inp	2553.00		NIST
Inp	2553.00		NIST
Tboil	639.83	K	Relay (1.0) Calculated Property
Tc	871.88	K	Relay (1.0) Calculated Property
Tfus	328.82	K	Relay (1.0) Calculated Property
Vc	0.972	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[963.46; 1079.91]	J/mol×K	[857.12; 1074.29]
Cp,gas	963.46	J/mol×K	857.12	Joback Calculated Property
Cp,gas	984.53	J/mol×K	893.32	Joback Calculated Property
Cp,gas	1004.76	J/mol×K	929.51	Joback Calculated Property
Cp,gas	1024.29	J/mol×K	965.71	Joback Calculated Property
Cp,gas	1043.24	J/mol×K	1001.90	Joback Calculated Property
Cp,gas	1061.73	J/mol×K	1038.10	Joback Calculated Property
Cp,gas	1079.91	J/mol×K	1074.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ent- agathic acid methyl ester.

Sources

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

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