Chemical Properties of Phthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl nonyl ester

InChI

InChI=1S/C21H25F7O4/c1-2-3-4-5-6-7-10-13-31-17(29)15-11-8-9-12-16(15)18(30)32-14-19(22,23)20(24,25)21(26,27)28/h8-9,11-12H,2-7,10,13-14H2,1H3

InChI Key

AKMOKMVKYVLVJA-UHFFFAOYSA-N

Formula

C21H25F7O4

SMILES

CCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

474.41

• 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).
• 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	1.0366		Relay (1.0) Calculated Property
ΔfH°gas	-2266.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.85	kJ/mol	Joback Calculated Property
ΔvapH°	96.68	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.51		Relay (1.0) Calculated Property
logPoct/wat	6.584		Crippen Calculated Property
McVol	310.260	ml/mol	McGowan Calculated Property
Pc	997.65	kPa	Joback Calculated Property
Inp	[2221.00; 2221.00]
Inp	2221.00		NIST
Inp	2221.00		NIST
Tboil	627.59	K	Relay (1.0) Calculated Property
Tc	771.70	K	Relay (1.0) Calculated Property
Tfus	262.08	K	Relay (1.0) Calculated Property
Vc	1.161	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[481.95; 1051.29]	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			-1.57710e+01
Coefficient B			2.21082e+00
Coefficient C			-1.52376e-03
Coefficient D			3.80000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	481.95	J/mol×K	273.00	Calculated Property
Cp,gas	592.48	J/mol×K	353.78	Calculated Property
Cp,gas	688.39	J/mol×K	434.56	Calculated Property
Cp,gas	770.88	J/mol×K	515.33	Calculated Property
Cp,gas	841.15	J/mol×K	596.11	Calculated Property
Cp,gas	900.41	J/mol×K	676.89	Calculated Property
Cp,gas	949.84	J/mol×K	757.67	Calculated Property
Cp,gas	990.67	J/mol×K	838.44	Calculated Property
Cp,gas	1024.08	J/mol×K	919.22	Calculated Property
Cp,gas	1051.29	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl nonyl 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.