Chemical Properties of 1-Pentanol, trifluoroacetate (CAS 327-70-8)

InChI

InChI=1S/C7H11F3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2-5H2,1H3

InChI Key

XJVUVRKPEBTMEC-UHFFFAOYSA-N

Formula

C7H11F3O2

SMILES

CCCCCOC(=O)C(F)(F)F

Molecular Weight¹

184.16

CAS

327-70-8

Other Names

• Pentyl trifluoroacetate
• Pentyl 2,2,2-trifluoroacetate
• Trifluoroacetic acid, n-pentyl ester
• Acetic acid, trifluoro-, pentyl ester
• Trifluoroacetic acid, pentyl 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	0.4540		Relay (1.0) Calculated Property
ΔfH°gas	-1077.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.08	kJ/mol	Joback Calculated Property
ΔvapH°	42.82	kJ/mol	Relay (1.0) Calculated Property
IE	10.90	eV	Relay (1.0) Calculated Property
log10WS	-1.79		Relay (1.0) Calculated Property
logPoct/wat	2.282		Crippen Calculated Property
McVol	122.240	ml/mol	McGowan Calculated Property
Pc	2497.50	kPa	Joback Calculated Property
Inp	[752.00; 788.80]
Inp	752.00		NIST
Inp	752.10		NIST
Inp	761.00		NIST
Inp	755.00		NIST
Inp	772.00		NIST
Inp	776.20		NIST
Inp	788.80		NIST
Inp	788.80		NIST
Inp	772.00		NIST
Inp	752.00		NIST
Ip	[877.00; 877.00]
Ip	877.00		NIST
Ip	877.00		NIST
Tboil	396.15 ± 1.50	K	NIST
Tc	522.21	K	Relay (1.0) Calculated Property
Tfus	201.60	K	Relay (1.0) Calculated Property
Vc	0.462	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	[193.45; 411.25]	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			1.57340e+01
Coefficient B			7.75220e-01
Coefficient C			-4.83400e-04
Coefficient D			1.03700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	193.45	J/mol×K	273.00	Calculated Property
Cp,gas	234.08	J/mol×K	353.78	Calculated Property
Cp,gas	269.84	J/mol×K	434.56	Calculated Property
Cp,gas	301.05	J/mol×K	515.33	Calculated Property
Cp,gas	328.04	J/mol×K	596.11	Calculated Property
Cp,gas	351.15	J/mol×K	676.89	Calculated Property
Cp,gas	370.70	J/mol×K	757.67	Calculated Property
Cp,gas	387.01	J/mol×K	838.44	Calculated Property
Cp,gas	400.42	J/mol×K	919.22	Calculated Property
Cp,gas	411.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentanol, 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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