Chemical Properties of Heptadecafluorononanoic acid, dodecyl ester

InChI

InChI=1S/C21H25F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-40-13(39)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-12H2,1H3

InChI Key

JNWYTNPCXKXCEK-UHFFFAOYSA-N

Formula

C21H25F17O2

SMILES

CCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

632.40

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-4167.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.56	kJ/mol	Joback Calculated Property
ΔvapH°	96.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-10.04		Relay (1.0) Calculated Property
logPoct/wat	9.460		Crippen Calculated Property
McVol	344.280	ml/mol	McGowan Calculated Property
Pc	677.46	kPa	Joback Calculated Property
Inp	[1665.00; 1665.00]
Inp	1665.00		NIST
Inp	1665.00		NIST
Tboil	573.42	K	Relay (1.0) Calculated Property
Tc	673.09	K	Relay (1.0) Calculated Property
Tfus	312.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.01; 1242.79]	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			-8.30290e+01
Coefficient B			3.15102e+00
Coefficient C			-2.67720e-03
Coefficient D			8.52000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	595.01	J/mol×K	273.00	Calculated Property
Cp,gas	734.38	J/mol×K	353.78	Calculated Property
Cp,gas	850.62	J/mol×K	434.56	Calculated Property
Cp,gas	946.42	J/mol×K	515.33	Calculated Property
Cp,gas	1024.47	J/mol×K	596.11	Calculated Property
Cp,gas	1087.46	J/mol×K	676.89	Calculated Property
Cp,gas	1138.10	J/mol×K	757.67	Calculated Property
Cp,gas	1179.07	J/mol×K	838.44	Calculated Property
Cp,gas	1213.07	J/mol×K	919.22	Calculated Property
Cp,gas	1242.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptadecafluorononanoic acid, dodecyl ester.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.