Chemical Properties of Phthalic acid, pentafluorophenyl propyl ester

InChI

InChI=1S/C17H11F5O4/c1-2-7-25-16(23)8-5-3-4-6-9(8)17(24)26-15-13(21)11(19)10(18)12(20)14(15)22/h3-6H,2,7H2,1H3

InChI Key

DZCVRGBFEARGDE-UHFFFAOYSA-N

Formula

C17H11F5O4

SMILES

CCCOC(=O)c1ccccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

374.26

• 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	0.8571		Relay (1.0) Calculated Property
ΔfH°gas	-1301.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.67	kJ/mol	Joback Calculated Property
ΔvapH°	87.36	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.76		Relay (1.0) Calculated Property
logPoct/wat	4.168		Crippen Calculated Property
McVol	226.600	ml/mol	McGowan Calculated Property
Pc	1609.00	kPa	Joback Calculated Property
Inp	[1980.00; 1980.00]
Inp	1980.00		NIST
Inp	1980.00		NIST
Tboil	602.38	K	Relay (1.0) Calculated Property
Tc	824.52	K	Relay (1.0) Calculated Property
Tfus	296.70	K	Relay (1.0) Calculated Property
Vc	0.842	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	[340.57; 692.65]	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			8.66920e+01
Coefficient B			1.05342e+00
Coefficient C			-4.53960e-04
Coefficient D			6.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.57	J/mol×K	273.00	Calculated Property
Cp,gas	402.84	J/mol×K	353.78	Calculated Property
Cp,gas	459.27	J/mol×K	434.56	Calculated Property
Cp,gas	509.89	J/mol×K	515.33	Calculated Property
Cp,gas	554.71	J/mol×K	596.11	Calculated Property
Cp,gas	593.76	J/mol×K	676.89	Calculated Property
Cp,gas	627.06	J/mol×K	757.67	Calculated Property
Cp,gas	654.63	J/mol×K	838.44	Calculated Property
Cp,gas	676.49	J/mol×K	919.22	Calculated Property
Cp,gas	692.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, pentafluorophenyl propyl 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.
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