Chemical Properties of Buturon, HFBA

InChI

InChI=1S/C16H12ClF7N2O2/c1-4-9(2)25(3)13(28)26(11-7-5-10(17)6-8-11)12(27)14(18,19)15(20,21)16(22,23)24/h1,5-9H,2-3H3

InChI Key

FNMKVFLBRBGPFD-UHFFFAOYSA-N

Formula

C16H12ClF7N2O2

SMILES

C#CC(C)N(C)C(=O)N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Cl)cc1

Molecular Weight¹

432.72

• 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	0.6617		Relay (... Calculated Property
ΔfG°	-996.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1541.50	kJ/mol	Relay (... Calculated Property
ΔfusH°	43.05	kJ/mol	Joback Calculated Property
ΔvapH°	89.59	kJ/mol	Relay (... Calculated Property
IE	8.81	eV	Relay (... Calculated Property
log10WS	-6.02		Relay (... Calculated Property
logPoct/wat	4.579		Crippen Calculated Property
McVol	251.670	ml/mol	McGowan Calculated Property
Pc	1659.19	kPa	Joback Calculated Property
Inp	[1653.00; 1653.00]
Inp	1653.00		NIST
Inp	1653.00		NIST
Tboil	585.91	K	Relay (... Calculated Property
Tc	775.27	K	Relay (... Calculated Property
Tfus	330.10	K	Relay (... Calculated Property
Vc	0.881	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[711.94; 768.00]	J/mol×K	[742.07; 935.56]
Cp,gas	711.94	J/mol×K	742.07	Joback Calculated Property
Cp,gas	723.24	J/mol×K	774.32	Joback Calculated Property
Cp,gas	733.63	J/mol×K	806.57	Joback Calculated Property
Cp,gas	743.19	J/mol×K	838.82	Joback Calculated Property
Cp,gas	752.03	J/mol×K	871.06	Joback Calculated Property
Cp,gas	760.27	J/mol×K	903.31	Joback Calculated Property
Cp,gas	768.00	J/mol×K	935.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to Buturon, HFBA.

Sources

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

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