Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C12H21F3O2/c1-8(7-11(3,4)5)6-10(16)17-9(2)12(13,14)15/h8-9H,6-7H2,1-5H3

InChI Key

UPNCIIDAFFWSOK-UHFFFAOYSA-N

Formula

C12H21F3O2

SMILES

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

Molecular Weight¹

254.29

• 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°	-767.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1152.20	kJ/mol	Joback Calculated Property
ΔfusH°	16.99	kJ/mol	Joback Calculated Property
ΔvapH°	45.64	kJ/mol	Joback Calculated Property
log10WS	-4.00		Crippen Calculated Property
logPoct/wat	3.943		Crippen Calculated Property
McVol	192.690	ml/mol	McGowan Calculated Property
Pc	1728.90	kPa	Joback Calculated Property
Inp	[1092.00; 1092.00]
Inp	1092.00		NIST
Inp	1092.00		NIST
Tboil	540.72	K	Joback Calculated Property
Tc	712.17	K	Joback Calculated Property
Tfus	273.77	K	Joback Calculated Property
Vc	0.751	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[494.83; 579.72]	J/mol×K	[540.72; 712.17]
Cp,gas	494.83	J/mol×K	540.72	Joback Calculated Property
Cp,gas	510.95	J/mol×K	569.30	Joback Calculated Property
Cp,gas	526.24	J/mol×K	597.87	Joback Calculated Property
Cp,gas	540.74	J/mol×K	626.45	Joback Calculated Property
Cp,gas	554.46	J/mol×K	655.02	Joback Calculated Property
Cp,gas	567.44	J/mol×K	683.60	Joback Calculated Property
Cp,gas	579.72	J/mol×K	712.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, 1,1,1-trifluoroprop-2-yl ester.

Sources

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

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