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

InChI

InChI=1S/C15H24BrF3O4/c1-4-7-8-9-22-12(20)14(5-2,6-3)13(21)23-11(10-16)15(17,18)19/h11H,4-10H2,1-3H3

InChI Key

LNVZDUPSSGBEDE-UHFFFAOYSA-N

Formula

C15H24BrF3O4

SMILES

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

Molecular Weight¹

405.25

• 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°	-959.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-1427.31	kJ/mol	Joback Calculated Property
ΔfusH°	36.35	kJ/mol	Joback Calculated Property
ΔvapH°	68.30	kJ/mol	Joback Calculated Property
log10WS	-4.79		Crippen Calculated Property
logPoct/wat	4.395		Crippen Calculated Property
McVol	259.900	ml/mol	McGowan Calculated Property
Pc	1495.35	kPa	Joback Calculated Property
Inp	[1659.00; 1659.00]
Inp	1659.00		NIST
Inp	1659.00		NIST
Tboil	752.25	K	Joback Calculated Property
Tc	938.03	K	Joback Calculated Property
Tfus	454.54	K	Joback Calculated Property
Vc	1.012	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[751.07; 823.52]	J/mol×K	[752.25; 938.03]
Cp,gas	751.07	J/mol×K	752.25	Joback Calculated Property
Cp,gas	765.16	J/mol×K	783.21	Joback Calculated Property
Cp,gas	778.40	J/mol×K	814.18	Joback Calculated Property
Cp,gas	790.81	J/mol×K	845.14	Joback Calculated Property
Cp,gas	802.44	J/mol×K	876.10	Joback Calculated Property
Cp,gas	813.33	J/mol×K	907.07	Joback Calculated Property
Cp,gas	823.52	J/mol×K	938.03	Joback Calculated Property

Similar Compounds

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

Sources

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

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