Chemical Properties of 4-tert-Butylcatechol, bis(pentafluoropropionate)

InChI

InChI=1S/C16H12F10O4/c1-12(2,3)7-4-5-8(29-10(27)13(17,18)15(21,22)23)9(6-7)30-11(28)14(19,20)16(24,25)26/h4-6H,1-3H3

InChI Key

ZZLOFLGMLXJFJF-UHFFFAOYSA-N

Formula

C16H12F10O4

SMILES

CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1

Molecular Weight¹

458.25

Other Names

• Pyrocatechol, 4-tert.-butyl. bis-PFP

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.7349		Relay (... Calculated Property
ΔfG°	-2224.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-2799.25	kJ/mol	Relay (... Calculated Property
ΔfusH°	29.76	kJ/mol	Joback Calculated Property
ΔvapH°	81.75	kJ/mol	Relay (... Calculated Property
IE	9.30	eV	Relay (... Calculated Property
log10WS	-7.39		Relay (... Calculated Property
logPoct/wat	5.190		Crippen Calculated Property
McVol	245.120	ml/mol	McGowan Calculated Property
Pc	1355.63	kPa	Joback Calculated Property
Inp	[1306.00; 1306.00]
Inp	1306.00		NIST
Inp	1306.00		NIST
Tboil	507.72	K	Relay (... Calculated Property
Tc	702.46	K	Relay (... Calculated Property
Tfus	326.35	K	Relay (... Calculated Property
Vc	0.940	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[736.88; 793.35]	J/mol×K	[731.25; 910.94]
Cp,gas	736.88	J/mol×K	731.25	Joback Calculated Property
Cp,gas	748.28	J/mol×K	761.20	Joback Calculated Property
Cp,gas	758.79	J/mol×K	791.15	Joback Calculated Property
Cp,gas	768.48	J/mol×K	821.10	Joback Calculated Property
Cp,gas	777.42	J/mol×K	851.04	Joback Calculated Property
Cp,gas	785.69	J/mol×K	880.99	Joback Calculated Property
Cp,gas	793.35	J/mol×K	910.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-tert-Butylcatechol, bis(pentafluoropropionate).

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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