Chemical Properties of 2-Butanone, PFBO # 1

InChI

InChI=1S/C11H10F5NO/c1-3-5(2)17-18-4-6-7(12)9(14)11(16)10(15)8(6)13/h3-4H2,1-2H3

InChI Key

LNDQFOSWZJYEIC-UHFFFAOYSA-N

Formula

C11H10F5NO

SMILES

CCC(C)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

267.20

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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.
• I : 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	0.6320		Relay (1.0) Calculated Property
ΔfG°	-661.87	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-770.31	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	64.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-4.84		Relay (1.0) Calculated Property
logPoct/wat	3.685		Crippen Calculated Property
McVol	162.490	ml/mol	McGowan Calculated Property
Pc	1795.46	kPa	Joback Calculated Property
Inp	[1248.00; 1248.00]
Inp	1248.00		NIST
Inp	1248.00		NIST
I	[1521.00; 1521.00]
I	1521.00		NIST
I	1521.00		NIST
Tboil	480.13	K	Relay (1.0) Calculated Property
Tc	673.06	K	Relay (1.0) Calculated Property
Tfus	299.51	K	Relay (1.0) Calculated Property
Vc	0.615	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, PFBO # 1.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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