Chemical Properties of Octatriacontyl pentafluoropropionate

InChI

InChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3

InChI Key

YWJGNYMMXDJUCM-UHFFFAOYSA-N

Formula

C41H77F5O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

697.04

Other Names

• Octatriacontyl 2,2,3,3,3-pentafluoropropanoate
• 1-Octatriacontanol, pentafluoropropionate

• 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	1.6964		Relay (1.0) Calculated Property
ΔfH°gas	-2175.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	106.89	kJ/mol	Joback Calculated Property
ΔvapH°	188.37	kJ/mol	Relay (1.0) Calculated Property
IE	11.15	eV	Relay (1.0) Calculated Property
log10WS	-13.71		Relay (1.0) Calculated Property
logPoct/wat	15.791		Crippen Calculated Property
McVol	604.840	ml/mol	McGowan Calculated Property
Pc	351.21	kPa	Joback Calculated Property
Inp	[3938.40; 3938.40]
Inp	3938.40		NIST
Inp	3938.40		NIST
Tboil	724.28	K	Relay (1.0) Calculated Property
Tc	848.99	K	Relay (1.0) Calculated Property
Tfus	328.17	K	Relay (1.0) Calculated Property
Vc	2.331	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	[929.66; 2180.96]	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			-2.74630e+01
Coefficient B			4.15462e+00
Coefficient C			-2.53760e-03
Coefficient D			5.91400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	929.66	J/mol×K	273.00	Calculated Property
Cp,gas	1150.93	J/mol×K	353.78	Calculated Property
Cp,gas	1347.28	J/mol×K	434.56	Calculated Property
Cp,gas	1520.58	J/mol×K	515.33	Calculated Property
Cp,gas	1672.69	J/mol×K	596.11	Calculated Property
Cp,gas	1805.49	J/mol×K	676.89	Calculated Property
Cp,gas	1920.85	J/mol×K	757.67	Calculated Property
Cp,gas	2020.63	J/mol×K	838.44	Calculated Property
Cp,gas	2106.71	J/mol×K	919.22	Calculated Property
Cp,gas	2180.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Octatriacontyl pentafluoropropionate.

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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