Chemical Properties of Pentafluorobenzoic acid, 2-methylpropyl ester (CAS 99483-13-3)

InChI

InChI=1S/C11H9F5O2/c1-4(2)3-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3

InChI Key

GMHPDOIFTMMNHG-UHFFFAOYSA-N

Formula

C11H9F5O2

SMILES

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

Molecular Weight¹

268.18

CAS

99483-13-3

Other Names

• 2-Methylpropyl pentafluorobenzoate

• 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.
• I : 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	0.6307		Relay (1.0) Calculated Property
ΔfH°gas	-1144.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.59	kJ/mol	Joback Calculated Property
ΔvapH°	63.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	3.195		Crippen Calculated Property
McVol	158.380	ml/mol	McGowan Calculated Property
Pc	2010.90	kPa	Joback Calculated Property
Inp	[1178.00; 1192.00]
Inp	1186.00		NIST
Inp	1192.00		NIST
Inp	1178.00		NIST
Inp	1185.00		NIST
Inp	1186.00		NIST
Inp	1185.00		NIST
I	[1440.00; 1478.00]
I	1460.00		NIST
I	1457.00		NIST
I	1440.00		NIST
I	1478.00		NIST
I	1460.00		NIST
Tboil	488.44	K	Relay (1.0) Calculated Property
Tc	672.83	K	Relay (1.0) Calculated Property
Tfus	264.06	K	Relay (1.0) Calculated Property
Vc	0.602	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	[251.35; 497.10]	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			8.46610e+01
Coefficient B			6.82540e-01
Coefficient C			-2.61200e-04
Coefficient D			-8.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.35	J/mol×K	273.00	Calculated Property
Cp,gas	293.04	J/mol×K	353.78	Calculated Property
Cp,gas	331.21	J/mol×K	434.56	Calculated Property
Cp,gas	365.81	J/mol×K	515.33	Calculated Property
Cp,gas	396.83	J/mol×K	596.11	Calculated Property
Cp,gas	424.23	J/mol×K	676.89	Calculated Property
Cp,gas	447.98	J/mol×K	757.67	Calculated Property
Cp,gas	468.07	J/mol×K	838.44	Calculated Property
Cp,gas	484.45	J/mol×K	919.22	Calculated Property
Cp,gas	497.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluorobenzoic acid, 2-methylpropyl 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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