Chemical Properties of Pyrocatechol, 4-tert.-butyl, TFA-HFB

InChI

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

InChI Key

KBHIFEMJPTXRFM-UHFFFAOYSA-N

Formula

C16H12F10O4

SMILES

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

Molecular Weight¹

458.25

• 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°	-2224.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-2654.43	kJ/mol	Joback Calculated Property
ΔfusH°	29.76	kJ/mol	Joback Calculated Property
ΔvapH°	58.47	kJ/mol	Joback Calculated Property
log10WS	-6.20		Crippen 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	[1332.00; 1332.00]
Inp	1332.00		NIST
Inp	1332.00		NIST
Tboil	731.25	K	Joback Calculated Property
Tc	910.94	K	Joback Calculated Property
Tfus	483.86	K	Joback Calculated Property
Vc	0.997	m3/kmol	Joback 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 Pyrocatechol, 4-tert.-butyl, TFA-HFB.

Sources

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

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