Chemical Properties of Dimethylmalonic acid, octadecyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C29H45F3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-27(33)29(2,3)28(34)36-24-21-20-23(30)25(31)26(24)32/h20-21H,4-19,22H2,1-3H3

InChI Key

UWRFYUJMBODPAI-UHFFFAOYSA-N

Formula

C29H45F3O4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

514.66

• 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	1.2600		Relay (1.0) Calculated Property
ΔfG°	-772.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1513.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.14	kJ/mol	Joback Calculated Property
ΔvapH°	130.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-8.93		Relay (1.0) Calculated Property
logPoct/wat	8.840		Crippen Calculated Property
McVol	415.900	ml/mol	McGowan Calculated Property
Pc	714.92	kPa	Joback Calculated Property
Inp	[3040.00; 3040.00]
Inp	3040.00		NIST
Inp	3040.00		NIST
Tboil	665.90	K	Relay (1.0) Calculated Property
Tc	866.26	K	Relay (1.0) Calculated Property
Tfus	316.79	K	Relay (1.0) Calculated Property
Vc	1.574	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1451.16; 1536.48]	J/mol×K	[1051.70; 1304.96]
Cp,gas	1451.16	J/mol×K	1051.70	Joback Calculated Property
Cp,gas	1469.82	J/mol×K	1093.91	Joback Calculated Property
Cp,gas	1486.55	J/mol×K	1136.12	Joback Calculated Property
Cp,gas	1501.47	J/mol×K	1178.33	Joback Calculated Property
Cp,gas	1514.69	J/mol×K	1220.54	Joback Calculated Property
Cp,gas	1526.32	J/mol×K	1262.75	Joback Calculated Property
Cp,gas	1536.48	J/mol×K	1304.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, octadecyl 2,3,4-trifluorophenyl ester.

Sources

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

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