Chemical Properties of Trachylobanic acid, methyl ester

InChI

InChI=1S/C21H32O2/c1-18-7-5-8-19(2,17(22)23-4)15(18)6-9-21-11-14-13(10-16(18)21)20(14,3)12-21/h13-16H,5-12H2,1-4H3/t13-,14?,15?,16?,18-,19-,20-,21+/m0/s1

InChI Key

DBYBRADCKQFKPC-SGLDGZOLSA-N

Formula

C21H32O2

SMILES

COC(=O)C1(C)CCCC2(C)C3CC4C5CC3(CCC12)CC45C

Molecular Weight¹

316.48

• 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	0.5076		Relay (1.0) Calculated Property
ΔfG°	138.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-436.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.53	kJ/mol	Joback Calculated Property
ΔvapH°	99.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-5.55		Relay (1.0) Calculated Property
logPoct/wat	4.818		Crippen Calculated Property
McVol	259.890	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[2278.00; 2278.00]
Inp	2278.00		NIST
Inp	2278.00		NIST
Tboil	601.38	K	Relay (1.0) Calculated Property
Tc	913.55	K	Relay (1.0) Calculated Property
Tfus	409.35	K	Relay (1.0) Calculated Property
Vc	0.990	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[888.29; 1079.84]	J/mol×K	[781.09; 1019.88]
Cp,gas	888.29	J/mol×K	781.09	Joback Calculated Property
Cp,gas	915.64	J/mol×K	820.89	Joback Calculated Property
Cp,gas	943.94	J/mol×K	860.69	Joback Calculated Property
Cp,gas	973.85	J/mol×K	900.48	Joback Calculated Property
Cp,gas	1006.03	J/mol×K	940.28	Joback Calculated Property
Cp,gas	1041.14	J/mol×K	980.08	Joback Calculated Property
Cp,gas	1079.84	J/mol×K	1019.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trachylobanic acid, methyl ester.

Sources

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

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