Chemical Properties of 3-Methylbut-2-en-1-yl 2,3,4,5,6-pentafluorobenzoate (CAS 958998-46-4)

InChI

InChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3

InChI Key

DCHOROKVNQCKKX-UHFFFAOYSA-N

Formula

C12H9F5O2

SMILES

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

Molecular Weight¹

280.19

CAS

958998-46-4

Other Names

• Pentafluorobenzoic acid, 3-methylbut-2-enyl ester

• 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.
• 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°	-1021.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-1229.75	kJ/mol	Joback Calculated Property
ΔfusH°	36.01	kJ/mol	Joback Calculated Property
ΔvapH°	53.00	kJ/mol	Joback Calculated Property
log10WS	-4.90		Crippen Calculated Property
logPoct/wat	3.505		Crippen Calculated Property
McVol	168.170	ml/mol	McGowan Calculated Property
Pc	2000.12	kPa	Joback Calculated Property
Inp	[1337.00; 1337.00]
Inp	1337.00		NIST
Inp	1337.00		NIST
Tboil	602.22	K	Joback Calculated Property
Tc	781.38	K	Joback Calculated Property
Tfus	370.09	K	Joback Calculated Property
Vc	0.695	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[412.02; 469.11]	J/mol×K	[602.22; 781.38]
Cp,gas	412.02	J/mol×K	602.22	Joback Calculated Property
Cp,gas	422.74	J/mol×K	632.08	Joback Calculated Property
Cp,gas	432.97	J/mol×K	661.94	Joback Calculated Property
Cp,gas	442.72	J/mol×K	691.80	Joback Calculated Property
Cp,gas	451.98	J/mol×K	721.66	Joback Calculated Property
Cp,gas	460.78	J/mol×K	751.52	Joback Calculated Property
Cp,gas	469.11	J/mol×K	781.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbut-2-en-1-yl 2,3,4,5,6-pentafluorobenzoate.

Sources

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

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