Chemical Properties of Dimethylmalonic acid, butyl 2,2,3,4,4,4-hexafluorobutyl ester

InChI

InChI=1S/C13H18F6O4/c1-4-5-6-22-9(20)11(2,3)10(21)23-7-12(15,16)8(14)13(17,18)19/h8H,4-7H2,1-3H3

InChI Key

MSIQMCXQQZLSDF-UHFFFAOYSA-N

Formula

C13H18F6O4

SMILES

CCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F

Molecular Weight¹

352.27

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6909		Relay (1.0) Calculated Property
ΔfG°	-1572.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-2174.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.71	kJ/mol	Joback Calculated Property
ΔvapH°	64.45	kJ/mol	Relay (1.0) Calculated Property
IE	10.68	eV	Relay (1.0) Calculated Property
log10WS	-4.13		Relay (1.0) Calculated Property
logPoct/wat	3.435		Crippen Calculated Property
McVol	219.530	ml/mol	McGowan Calculated Property
Pc	1503.48	kPa	Joback Calculated Property
Inp	[1268.00; 1268.00]
Inp	1268.00		NIST
Inp	1268.00		NIST
Tboil	491.00	K	Relay (1.0) Calculated Property
Tc	645.41	K	Relay (1.0) Calculated Property
Tfus	236.57	K	Relay (1.0) Calculated Property
Vc	0.828	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[625.39; 695.89]	J/mol×K	[634.91; 799.90]
Cp,gas	625.39	J/mol×K	634.91	Joback Calculated Property
Cp,gas	638.98	J/mol×K	662.41	Joback Calculated Property
Cp,gas	651.79	J/mol×K	689.91	Joback Calculated Property
Cp,gas	663.85	J/mol×K	717.41	Joback Calculated Property
Cp,gas	675.20	J/mol×K	744.91	Joback Calculated Property
Cp,gas	685.87	J/mol×K	772.41	Joback Calculated Property
Cp,gas	695.89	J/mol×K	799.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, butyl 2,2,3,4,4,4-hexafluorobutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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