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

InChI

InChI=1S/C18H30BrF3O4/c1-4-7-8-9-10-11-12-25-15(23)17(5-2,6-3)16(24)26-14(13-19)18(20,21)22/h14H,4-13H2,1-3H3

InChI Key

DGRUBQWADMNGID-UHFFFAOYSA-N

Formula

C18H30BrF3O4

SMILES

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

Molecular Weight¹

447.33

• 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°	-934.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1489.23	kJ/mol	Joback Calculated Property
ΔfusH°	44.12	kJ/mol	Joback Calculated Property
ΔvapH°	74.98	kJ/mol	Joback Calculated Property
log10WS	-6.05		Crippen Calculated Property
logPoct/wat	5.566		Crippen Calculated Property
McVol	302.170	ml/mol	McGowan Calculated Property
Pc	1210.67	kPa	Joback Calculated Property
Inp	[1937.00; 1937.00]
Inp	1937.00		NIST
Inp	1937.00		NIST
Tboil	820.89	K	Joback Calculated Property
Tc	1010.26	K	Joback Calculated Property
Tfus	488.35	K	Joback Calculated Property
Vc	1.179	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[922.16; 1000.25]	J/mol×K	[820.89; 1010.26]
Cp,gas	922.16	J/mol×K	820.89	Joback Calculated Property
Cp,gas	937.37	J/mol×K	852.45	Joback Calculated Property
Cp,gas	951.63	J/mol×K	884.01	Joback Calculated Property
Cp,gas	965.00	J/mol×K	915.57	Joback Calculated Property
Cp,gas	977.53	J/mol×K	947.14	Joback Calculated Property
Cp,gas	989.26	J/mol×K	978.70	Joback Calculated Property
Cp,gas	1000.25	J/mol×K	1010.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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