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

InChI

InChI=1S/C22H38BrF3O4/c1-4-7-8-9-10-11-12-13-14-15-16-29-19(27)21(5-2,6-3)20(28)30-18(17-23)22(24,25)26/h18H,4-17H2,1-3H3

InChI Key

PZSUKTMAIWOWOP-UHFFFAOYSA-N

Formula

C22H38BrF3O4

SMILES

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

Molecular Weight¹

503.43

• 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°	-900.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1571.79	kJ/mol	Joback Calculated Property
ΔfusH°	54.48	kJ/mol	Joback Calculated Property
ΔvapH°	83.88	kJ/mol	Joback Calculated Property
log10WS	-7.72		Crippen Calculated Property
logPoct/wat	7.126		Crippen Calculated Property
McVol	358.530	ml/mol	McGowan Calculated Property
Pc	942.10	kPa	Joback Calculated Property
Inp	[2341.00; 2341.00]
Inp	2341.00		NIST
Inp	2341.00		NIST
Tboil	912.41	K	Joback Calculated Property
Tc	1117.19	K	Joback Calculated Property
Tfus	533.43	K	Joback Calculated Property
Vc	1.403	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1161.78; 1248.35]	J/mol×K	[912.41; 1117.19]
Cp,gas	1161.78	J/mol×K	912.41	Joback Calculated Property
Cp,gas	1178.76	J/mol×K	946.54	Joback Calculated Property
Cp,gas	1194.61	J/mol×K	980.67	Joback Calculated Property
Cp,gas	1209.42	J/mol×K	1014.80	Joback Calculated Property
Cp,gas	1223.27	J/mol×K	1048.93	Joback Calculated Property
Cp,gas	1236.22	J/mol×K	1083.06	Joback Calculated Property
Cp,gas	1248.35	J/mol×K	1117.19	Joback Calculated Property

Similar Compounds

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

Sources

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

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