Chemical Properties of Triacontyl trifluoroacetate

InChI

InChI=1S/C32H61F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-37-31(36)32(33,34)35/h2-30H2,1H3

InChI Key

JDQMFLCNFDDCAA-UHFFFAOYSA-N

Formula

C32H61F3O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

534.83

Other Names

• Triacontyl 2,2,2-trifluoroacetate
• 1-Triacontanol, trifluoroacetate

• 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	1.3707		Relay (1.0) Calculated Property
ΔfH°gas	-1580.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	84.83	kJ/mol	Joback Calculated Property
ΔvapH°	151.85	kJ/mol	Relay (1.0) Calculated Property
IE	10.85	eV	Relay (1.0) Calculated Property
log10WS	-10.74		Relay (1.0) Calculated Property
logPoct/wat	12.035		Crippen Calculated Property
McVol	474.490	ml/mol	McGowan Calculated Property
Pc	516.29	kPa	Joback Calculated Property
Inp	[3173.70; 3173.70]
Inp	3173.70		NIST
Inp	3173.70		NIST
Tboil	671.25	K	Relay (1.0) Calculated Property
Tc	812.98	K	Relay (1.0) Calculated Property
Tfus	322.20	K	Relay (1.0) Calculated Property
Vc	1.845	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	[723.80; 1701.03]	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			-6.99100e+00
Coefficient B			3.15022e+00
Coefficient C			-1.84340e-03
Coefficient D			4.01200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	723.80	J/mol×K	273.00	Calculated Property
Cp,gas	894.53	J/mol×K	353.78	Calculated Property
Cp,gas	1046.77	J/mol×K	434.56	Calculated Property
Cp,gas	1181.78	J/mol×K	515.33	Calculated Property
Cp,gas	1300.83	J/mol×K	596.11	Calculated Property
Cp,gas	1405.18	J/mol×K	676.89	Calculated Property
Cp,gas	1496.11	J/mol×K	757.67	Calculated Property
Cp,gas	1574.88	J/mol×K	838.44	Calculated Property
Cp,gas	1642.76	J/mol×K	919.22	Calculated Property
Cp,gas	1701.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Triacontyl trifluoroacetate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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