Chemical Properties of 1-Butanone, 1-(4-chlorophenyl)-

InChI

InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

InChI Key

XLCJPQYALLFIPW-UHFFFAOYSA-N

Formula

C10H11ClO

SMILES

CCCC(=O)c1ccc(Cl)cc1

Molecular Weight¹

182.65

Other Names

• 1-(4-Chlorophenyl)-1-butanone
• 4'-Chlorobutyrophenone
• 4-Chlorophenyl propyl ketone
• Butyrophenone, 4'-chloro-
• p-Chlorobutyrophenone

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-185.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.10	kJ/mol	Joback Calculated Property
ΔvapH°	69.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.00 ± 0.20	eV	NIST
log10WS	-3.81		Relay (1.0) Calculated Property
logPoct/wat	3.323		Crippen Calculated Property
McVol	141.810	ml/mol	McGowan Calculated Property
Inp	[1586.00; 1586.00]
Inp	1586.00		NIST
Inp	1586.00		NIST
Tboil	530.68	K	Relay (1.0) Calculated Property
Tfus	300.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.24; 410.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.55800e+00
Coefficient B			7.94220e-01
Coefficient C			-4.86060e-04
Coefficient D			1.08360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.24	J/mol×K	273.00	Calculated Property
Cp,gas	219.38	J/mol×K	353.78	Calculated Property
Cp,gas	256.68	J/mol×K	434.56	Calculated Property
Cp,gas	289.48	J/mol×K	515.33	Calculated Property
Cp,gas	318.12	J/mol×K	596.11	Calculated Property
Cp,gas	342.94	J/mol×K	676.89	Calculated Property
Cp,gas	364.30	J/mol×K	757.67	Calculated Property
Cp,gas	382.53	J/mol×K	838.44	Calculated Property
Cp,gas	397.97	J/mol×K	919.22	Calculated Property
Cp,gas	410.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031191; 0.0002736]	Pa×s	[300.90; 540.58]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.12594e+01
Coefficient B			1.65171e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			300.90
Temperature range, max.			540.58
η	0.0031191	Pa×s	300.90	Calculated Property
η	0.0019962	Pa×s	327.53	Calculated Property
η	0.0013662	Pa×s	354.16	Calculated Property
η	0.0009860	Pa×s	380.79	Calculated Property
η	0.0007426	Pa×s	407.42	Calculated Property
η	0.0005790	Pa×s	434.06	Calculated Property
η	0.0004647	Pa×s	460.69	Calculated Property
η	0.0003820	Pa×s	487.32	Calculated Property
η	0.0003205	Pa×s	513.95	Calculated Property
η	0.0002736	Pa×s	540.58	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanone, 1-(4-chlorophenyl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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