Chemical Properties of Dimethylmalonic acid, butyl 2,2,3,3,3-pentafluoropropyl ester

InChI

InChI=1S/C12H17F5O4/c1-4-5-6-20-8(18)10(2,3)9(19)21-7-11(13,14)12(15,16)17/h4-7H2,1-3H3

InChI Key

VSTSXMFADCPCLA-UHFFFAOYSA-N

Formula

C12H17F5O4

SMILES

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

Molecular Weight¹

320.25

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.6528		Relay (1.0) Calculated Property
ΔfH°gas	-1951.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.73	kJ/mol	Joback Calculated Property
ΔvapH°	62.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.70	eV	Relay (1.0) Calculated Property
log10WS	-3.92		Relay (1.0) Calculated Property
logPoct/wat	3.097		Crippen Calculated Property
McVol	203.670	ml/mol	McGowan Calculated Property
Pc	1564.75	kPa	Joback Calculated Property
Inp	[1146.00; 1146.00]
Inp	1146.00		NIST
Inp	1146.00		NIST
Tboil	468.23	K	Relay (1.0) Calculated Property
Tc	615.73	K	Relay (1.0) Calculated Property
Tfus	238.21	K	Relay (1.0) Calculated Property
Vc	0.775	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[553.39; 626.11]	J/mol×K	[577.26; 740.42]
Cp,gas	553.39	J/mol×K	577.26	Joback Calculated Property
Cp,gas	567.49	J/mol×K	604.45	Joback Calculated Property
Cp,gas	580.75	J/mol×K	631.65	Joback Calculated Property
Cp,gas	593.22	J/mol×K	658.84	Joback Calculated Property
Cp,gas	604.91	J/mol×K	686.04	Joback Calculated Property
Cp,gas	615.86	J/mol×K	713.23	Joback Calculated Property
Cp,gas	626.11	J/mol×K	740.42	Joback Calculated Property

Similar Compounds

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

Sources

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

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