Chemical Properties of Octacosyl trifluoroacetate

InChI

InChI=1S/C30H57F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35-29(34)30(31,32)33/h2-28H2,1H3

InChI Key

DBJWKKYWNRSCGQ-UHFFFAOYSA-N

Formula

C30H57F3O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

506.77

Other Names

• Octacosyl 2,2,2-trifluoroacetate
• 1-Octacosanol, 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	1.3006		Relay (1.0) Calculated Property
ΔfH°gas	-1541.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	79.65	kJ/mol	Joback Calculated Property
ΔvapH°	142.98	kJ/mol	Relay (1.0) Calculated Property
IE	10.79	eV	Relay (1.0) Calculated Property
log10WS	-10.18		Relay (1.0) Calculated Property
logPoct/wat	11.254		Crippen Calculated Property
McVol	446.310	ml/mol	McGowan Calculated Property
Pc	564.47	kPa	Joback Calculated Property
Inp	[2974.70; 2974.70]
Inp	2974.70		NIST
Inp	2974.70		NIST
Tboil	657.42	K	Relay (1.0) Calculated Property
Tc	798.41	K	Relay (1.0) Calculated Property
Tfus	318.80	K	Relay (1.0) Calculated Property
Vc	1.736	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	[681.37; 1597.85]	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			-5.17300e+00
Coefficient B			2.96022e+00
Coefficient C			-1.73460e-03
Coefficient D			3.77400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	681.37	J/mol×K	273.00	Calculated Property
Cp,gas	841.70	J/mol×K	353.78	Calculated Property
Cp,gas	984.62	J/mol×K	434.56	Calculated Property
Cp,gas	1111.32	J/mol×K	515.33	Calculated Property
Cp,gas	1223.00	J/mol×K	596.11	Calculated Property
Cp,gas	1320.86	J/mol×K	676.89	Calculated Property
Cp,gas	1406.07	J/mol×K	757.67	Calculated Property
Cp,gas	1479.85	J/mol×K	838.44	Calculated Property
Cp,gas	1543.38	J/mol×K	919.22	Calculated Property
Cp,gas	1597.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Octacosyl trifluoroacetate.

Sources

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

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