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

InChI

InChI=1S/C26H46BrF3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-23(31)25(5-2,6-3)24(32)34-22(21-27)26(28,29)30/h22H,4-21H2,1-3H3

InChI Key

KORFQBVYAWEYGL-UHFFFAOYSA-N

Formula

C26H46BrF3O4

SMILES

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

Molecular Weight¹

559.54

• 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°	-866.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-1654.35	kJ/mol	Joback Calculated Property
ΔfusH°	64.84	kJ/mol	Joback Calculated Property
ΔvapH°	92.79	kJ/mol	Joback Calculated Property
log10WS	-9.40		Crippen Calculated Property
logPoct/wat	8.686		Crippen Calculated Property
McVol	414.890	ml/mol	McGowan Calculated Property
Pc	753.91	kPa	Joback Calculated Property
Inp	[2735.00; 2735.00]
Inp	2735.00		NIST
Inp	2735.00		NIST
Tboil	1003.93	K	Joback Calculated Property
Tc	1240.32	K	Joback Calculated Property
Tfus	578.51	K	Joback Calculated Property
Vc	1.627	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1411.52; 1510.27]	J/mol×K	[1003.93; 1240.32]
Cp,gas	1411.52	J/mol×K	1003.93	Joback Calculated Property
Cp,gas	1431.08	J/mol×K	1043.33	Joback Calculated Property
Cp,gas	1449.22	J/mol×K	1082.73	Joback Calculated Property
Cp,gas	1466.08	J/mol×K	1122.13	Joback Calculated Property
Cp,gas	1481.78	J/mol×K	1161.53	Joback Calculated Property
Cp,gas	1496.47	J/mol×K	1200.92	Joback Calculated Property
Cp,gas	1510.27	J/mol×K	1240.32	Joback Calculated Property

Similar Compounds

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

Sources

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

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