Chemical Properties of Pentafluorobenzoic acid, isopropyl ester (CAS 41657-67-4)

InChI

InChI=1S/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3

InChI Key

CHCGOIDAVLLILM-UHFFFAOYSA-N

Formula

C10H7F5O2

SMILES

CC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

254.15

CAS

41657-67-4

Other Names

• Isopropyl 2,3,4,5,6-pentafluorobenzoate
• Methylethyl pentafluorobenzoate

• 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.
• I_p : 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	-1138.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.00	kJ/mol	Joback Calculated Property
ΔvapH°	62.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-4.98		Relay (1.0) Calculated Property
logPoct/wat	2.947		Crippen Calculated Property
McVol	144.290	ml/mol	McGowan Calculated Property
Pc	2195.89	kPa	Joback Calculated Property
Inp	[1063.00; 1100.00]
Inp	1068.00		NIST
Inp	1085.00		NIST
Inp	1063.00		NIST
Inp	1100.00		NIST
Inp	1070.00		NIST
Inp	1100.00		NIST
Ip	[1288.00; 1358.00]
Ip	1330.00		NIST
Ip	1326.00		NIST
Ip	1288.00		NIST
Ip	1358.00		NIST
Ip	1330.00		NIST
Ip	1358.00		NIST
Tboil	453.47	K	Relay (1.0) Calculated Property
Tc	648.52	K	Relay (1.0) Calculated Property
Tfus	272.79	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[230.13; 445.51]	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			8.55700e+01
Coefficient B			5.87540e-01
Coefficient C			-2.06800e-04
Coefficient D			-2.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.13	J/mol×K	273.00	Calculated Property
Cp,gas	266.62	J/mol×K	353.78	Calculated Property
Cp,gas	300.13	J/mol×K	434.56	Calculated Property
Cp,gas	330.58	J/mol×K	515.33	Calculated Property
Cp,gas	357.92	J/mol×K	596.11	Calculated Property
Cp,gas	382.07	J/mol×K	676.89	Calculated Property
Cp,gas	402.97	J/mol×K	757.67	Calculated Property
Cp,gas	420.55	J/mol×K	838.44	Calculated Property
Cp,gas	434.75	J/mol×K	919.22	Calculated Property
Cp,gas	445.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluorobenzoic acid, isopropyl 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.
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