Chemical Properties of Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl octadecyl ester

InChI

InChI=1S/C28H50BrF3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-25(33)27(5-2,6-3)26(34)36-24(23-29)28(30,31)32/h24H,4-23H2,1-3H3

InChI Key

RETBGVOFZDGUEA-UHFFFAOYSA-N

Formula

C28H50BrF3O4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F

Molecular Weight¹

587.59

• 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).
• 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
ΔfG°	-849.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1695.63	kJ/mol	Joback Calculated Property
ΔfusH°	70.02	kJ/mol	Joback Calculated Property
ΔvapH°	97.24	kJ/mol	Joback Calculated Property
log10WS	-10.23		Crippen Calculated Property
logPoct/wat	9.467		Crippen Calculated Property
McVol	443.070	ml/mol	McGowan Calculated Property
Pc	680.29	kPa	Joback Calculated Property
Inp	[2953.00; 2953.00]
Inp	2953.00		NIST
Inp	2953.00		NIST
Tboil	1049.69	K	Joback Calculated Property
Tc	1309.69	K	Joback Calculated Property
Tfus	601.05	K	Joback Calculated Property
Vc	1.740	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1539.37; 1646.70]	J/mol×K	[1049.69; 1309.69]
Cp,gas	1539.37	J/mol×K	1049.69	Joback Calculated Property
Cp,gas	1560.70	J/mol×K	1093.02	Joback Calculated Property
Cp,gas	1580.39	J/mol×K	1136.36	Joback Calculated Property
Cp,gas	1598.65	J/mol×K	1179.69	Joback Calculated Property
Cp,gas	1615.66	J/mol×K	1223.02	Joback Calculated Property
Cp,gas	1631.61	J/mol×K	1266.36	Joback Calculated Property
Cp,gas	1646.70	J/mol×K	1309.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl octadecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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