Chemical Properties of 1-(tert-Butoxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate

InChI

InChI=1S/C14H15F5O3/c1-6(5-21-14(2,3)4)22-13(20)7-8(15)10(17)12(19)11(18)9(7)16/h6H,5H2,1-4H3

InChI Key

MBGGJCWXZKBQBZ-UHFFFAOYSA-N

Formula

C14H15F5O3

SMILES

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

Molecular Weight¹

326.26

• 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°	-1181.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-1524.71	kJ/mol	Joback Calculated Property
ΔfusH°	32.55	kJ/mol	Joback Calculated Property
ΔvapH°	58.14	kJ/mol	Joback Calculated Property
log10WS	-5.19		Crippen Calculated Property
logPoct/wat	3.742		Crippen Calculated Property
McVol	206.520	ml/mol	McGowan Calculated Property
Pc	1632.49	kPa	Joback Calculated Property
Inp	[1439.00; 1439.00]
Inp	1439.00		NIST
Inp	1439.00		NIST
Tboil	662.69	K	Joback Calculated Property
Tc	841.51	K	Joback Calculated Property
Tfus	421.32	K	Joback Calculated Property
Vc	0.827	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[562.13; 630.10]	J/mol×K	[662.69; 841.51]
Cp,gas	562.13	J/mol×K	662.69	Joback Calculated Property
Cp,gas	575.09	J/mol×K	692.49	Joback Calculated Property
Cp,gas	587.40	J/mol×K	722.30	Joback Calculated Property
Cp,gas	599.04	J/mol×K	752.10	Joback Calculated Property
Cp,gas	610.04	J/mol×K	781.91	Joback Calculated Property
Cp,gas	620.39	J/mol×K	811.71	Joback Calculated Property
Cp,gas	630.10	J/mol×K	841.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-(tert-Butoxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate.

Sources

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

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