Chemical Properties of Decyl trifluoroacetate (CAS 333-88-0)

InChI

InChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2-10H2,1H3

InChI Key

VOYQYHZKXRAELV-UHFFFAOYSA-N

Formula

C12H21F3O2

SMILES

CCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

254.29

CAS

333-88-0

Other Names

• 1-Decanol, trifluoroacetate
• 1-Trifluoroacetoxydecane
• Acetic acid, trifluoro-, decyl ester
• Decyl 2,2,2-trifluoroacetate
• Trifluoroacetic acid, decyl ester

• 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.
• I_p : 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	0.6632		Relay (1.0) Calculated Property
ΔfH°gas	-1185.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.03	kJ/mol	Joback Calculated Property
ΔvapH°	65.57	kJ/mol	Relay (1.0) Calculated Property
IE	10.50	eV	Relay (1.0) Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	4.233		Crippen Calculated Property
McVol	192.690	ml/mol	McGowan Calculated Property
Pc	1624.60	kPa	Joback Calculated Property
Inp	[1220.00; 1273.60]
Inp	1220.00		NIST
Inp	1232.00		NIST
Inp	1246.00		NIST
Inp	1273.60		NIST
Inp	1247.20		NIST
Inp	1220.00		NIST
Inp	1246.00		NIST
Inp	1247.20		NIST
Ip	[1367.00; 1367.00]
Ip	1367.00		NIST
Ip	1367.00		NIST
Tboil	477.54	K	Relay (1.0) Calculated Property
Tc	606.28	K	Relay (1.0) Calculated Property
Tfus	244.95	K	Relay (1.0) Calculated Property
Vc	0.742	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.52; 669.21]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.11890e+01
Coefficient B			1.25022e+00
Coefficient C			-7.55400e-04
Coefficient D			1.63200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	299.52	J/mol×K	273.00	Calculated Property
Cp,gas	366.17	J/mol×K	353.78	Calculated Property
Cp,gas	425.22	J/mol×K	434.56	Calculated Property
Cp,gas	477.19	J/mol×K	515.33	Calculated Property
Cp,gas	522.60	J/mol×K	596.11	Calculated Property
Cp,gas	561.96	J/mol×K	676.89	Calculated Property
Cp,gas	595.78	J/mol×K	757.67	Calculated Property
Cp,gas	624.58	J/mol×K	838.44	Calculated Property
Cp,gas	648.89	J/mol×K	919.22	Calculated Property
Cp,gas	669.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Decyl trifluoroacetate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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