Chemical Properties of Diethylmalonic acid, hexadecyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C30H47F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-28(34)30(5-2,6-3)29(35)37-23-24-21-26(32)27(33)22-25(24)31/h21-22H,4-20,23H2,1-3H3

InChI Key

OOZHABCBOWKWMG-UHFFFAOYSA-N

Formula

C30H47F3O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

528.69

• 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	1.2632		Relay (1.0) Calculated Property
ΔfG°	-764.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-1526.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	73.73	kJ/mol	Joback Calculated Property
ΔvapH°	134.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-8.83		Relay (1.0) Calculated Property
logPoct/wat	8.978		Crippen Calculated Property
McVol	429.990	ml/mol	McGowan Calculated Property
Pc	679.58	kPa	Joback Calculated Property
Inp	[3043.00; 3043.00]
Inp	3043.00		NIST
Inp	3043.00		NIST
Tboil	682.62	K	Relay (1.0) Calculated Property
Tc	882.12	K	Relay (1.0) Calculated Property
Tfus	330.57	K	Relay (1.0) Calculated Property
Vc	1.593	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1514.64; 1601.32]	J/mol×K	[1074.58; 1340.50]
Cp,gas	1514.64	J/mol×K	1074.58	Joback Calculated Property
Cp,gas	1533.90	J/mol×K	1118.90	Joback Calculated Property
Cp,gas	1551.05	J/mol×K	1163.22	Joback Calculated Property
Cp,gas	1566.23	J/mol×K	1207.54	Joback Calculated Property
Cp,gas	1579.58	J/mol×K	1251.86	Joback Calculated Property
Cp,gas	1591.23	J/mol×K	1296.18	Joback Calculated Property
Cp,gas	1601.32	J/mol×K	1340.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexadecyl 2,4,5-trifluorobenzyl ester.

Sources

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

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