Chemical Properties of Fenbufen methyl derivative (CAS 54011-27-7)

InChI

InChI=1S/C17H16O3/c1-20-17(19)12-11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChI Key

NHEVNQGUSJUPBZ-UHFFFAOYSA-N

Formula

C17H16O3

SMILES

COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1

Molecular Weight¹

268.31

CAS

54011-27-7

Other Names

• Fenbufen, methylated
• Methyl 4-oxo-4-(4-phenylphenyl)butanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.6690		Relay (1.0) Calculated Property
ΔfH°gas	-346.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.45	kJ/mol	Joback Calculated Property
ΔvapH°	109.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-4.14		Relay (1.0) Calculated Property
logPoct/wat	3.490		Crippen Calculated Property
McVol	211.880	ml/mol	McGowan Calculated Property
Pc	2193.84	kPa	Joback Calculated Property
Inp	[2505.00; 2505.00]
Inp	2505.00		NIST
Inp	2505.00		NIST
Tboil	653.31	K	Relay (1.0) Calculated Property
Tc	881.92	K	Relay (1.0) Calculated Property
Tfus	377.41	K	Relay (1.0) Calculated Property
Vc	0.768	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[582.54; 651.80]	J/mol×K	[758.99; 992.26]
Cp,gas	582.54	J/mol×K	758.99	Joback Calculated Property
Cp,gas	597.09	J/mol×K	797.87	Joback Calculated Property
Cp,gas	610.37	J/mol×K	836.75	Joback Calculated Property
Cp,gas	622.42	J/mol×K	875.62	Joback Calculated Property
Cp,gas	633.31	J/mol×K	914.50	Joback Calculated Property
Cp,gas	643.09	J/mol×K	953.38	Joback Calculated Property
Cp,gas	651.80	J/mol×K	992.26	Joback Calculated Property
η	[0.0000963; 0.0011284]	Pa×s	[438.97; 758.99]
η	0.0011284	Pa×s	438.97	Joback Calculated Property
η	0.0005995	Pa×s	492.31	Joback Calculated Property
η	0.0003604	Pa×s	545.64	Joback Calculated Property
η	0.0002372	Pa×s	598.98	Joback Calculated Property
η	0.0001672	Pa×s	652.32	Joback Calculated Property
η	0.0001242	Pa×s	705.65	Joback Calculated Property
η	0.0000963	Pa×s	758.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fenbufen methyl derivative.

Sources

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

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