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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• 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
ΔfG°	-1112.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1301.18	kJ/mol	Joback Calculated Property
ΔfusH°	28.42	kJ/mol	Joback Calculated Property
ΔvapH°	48.12	kJ/mol	Joback Calculated Property
log10WS	-4.32		Crippen Calculated Property
logPoct/wat	2.947		Crippen Calculated Property
McVol	144.290	ml/mol	McGowan Calculated Property
Pc	2282.77	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
I	[1288.00; 1358.00]
I	1330.00		NIST
I	1326.00		NIST
I	1288.00		NIST
I	1358.00		NIST
I	1330.00		NIST
I	1358.00		NIST
Tboil	551.98	K	Joback Calculated Property
Tc	727.88	K	Joback Calculated Property
Tfus	351.59	K	Joback Calculated Property
Vc	0.596	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[340.29; 392.60]	J/mol×K	[551.98; 727.88]
Cp,gas	340.29	J/mol×K	551.98	Joback Calculated Property
Cp,gas	349.97	J/mol×K	581.30	Joback Calculated Property
Cp,gas	359.27	J/mol×K	610.61	Joback Calculated Property
Cp,gas	368.18	J/mol×K	639.93	Joback Calculated Property
Cp,gas	376.71	J/mol×K	669.25	Joback Calculated Property
Cp,gas	384.85	J/mol×K	698.56	Joback Calculated Property
Cp,gas	392.60	J/mol×K	727.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentafluorobenzoic acid, isopropyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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