Chemical Properties of Phenyl tert-butyl ketone (CAS 938-16-9)

InChI

InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

OECPUBRNDKXFDX-UHFFFAOYSA-N

Formula

C11H14O

SMILES

CC(C)(C)C(=O)c1ccccc1

Molecular Weight¹

162.23

CAS

938-16-9

Other Names

• 1-Propanone, 2,2-dimethyl-1-phenyl-
• Pivalophenone
• «alpha»,«alpha»-Dimethylpropiophenone
• tert-Butyl Phenyl ketone
• 2,2-Dimethylpropiophenone
• 2,2-Dimethyl-1-phenyl-1-propanone

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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	0.4092		Relay (1.0) Calculated Property
ΔcH°liquid	-6120.70 ± 2.30	kJ/mol	NIST
ΔfG°	28.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-167.74	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-208.80 ± 2.50	kJ/mol	NIST
ΔfusH°	12.47	kJ/mol	Joback Calculated Property
ΔvapH°	61.82	kJ/mol	Relay (1.0) Calculated Property
IE	[8.70; 9.04]	eV
IE	8.70	eV	NIST
IE	9.04 ± 0.04	eV	NIST
IE	9.02	eV	NIST
IE	8.98	eV	NIST
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.915		Crippen Calculated Property
McVol	143.660	ml/mol	McGowan Calculated Property
Pc	2887.40	kPa	Joback Calculated Property
Inp	1233.00		NIST
Tboil	493.20	K	NIST
Tc	712.72	K	Relay (1.0) Calculated Property
Tfus	272.22	K	Relay (1.0) Calculated Property
Vc	0.524	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.04; 458.79]	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			-5.81300e+01
Coefficient B			1.06776e+00
Coefficient C			-7.58900e-04
Coefficient D			2.08060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.04	J/mol×K	273.00	Calculated Property
Cp,gas	233.85	J/mol×K	353.78	Calculated Property
Cp,gas	279.64	J/mol×K	434.56	Calculated Property
Cp,gas	319.06	J/mol×K	515.33	Calculated Property
Cp,gas	352.77	J/mol×K	596.11	Calculated Property
Cp,gas	381.44	J/mol×K	676.89	Calculated Property
Cp,gas	405.72	J/mol×K	757.67	Calculated Property
Cp,gas	426.26	J/mol×K	838.44	Calculated Property
Cp,gas	443.73	J/mol×K	919.22	Calculated Property
Cp,gas	458.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039648; 0.0002306]	Pa×s	[292.50; 527.79]	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			-1.19110e+01
Coefficient B			1.86635e+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.			292.50
Temperature range, max.			527.79
η	0.0039648	Pa×s	292.50	Calculated Property
η	0.0023489	Pa×s	318.64	Calculated Property
η	0.0015066	Pa×s	344.79	Calculated Property
η	0.0010287	Pa×s	370.93	Calculated Property
η	0.0007386	Pa×s	397.07	Calculated Property
η	0.0005525	Pa×s	423.22	Calculated Property
η	0.0004275	Pa×s	449.36	Calculated Property
η	0.0003402	Pa×s	475.51	Calculated Property
η	0.0002773	Pa×s	501.65	Calculated Property
η	0.0002306	Pa×s	527.79	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 99.82]	kPa	[330.90; 493.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66488e+01
Coefficient B			-5.50567e+03
Coefficient C			-3.59260e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			330.90
Temperature range, max.			493.00
Pvap	0.13	kPa	330.90	Calculated Property
Pvap	0.39	kPa	348.91	Calculated Property
Pvap	1.02	kPa	366.92	Calculated Property
Pvap	2.40	kPa	384.93	Calculated Property
Pvap	5.20	kPa	402.94	Calculated Property
Pvap	10.48	kPa	420.96	Calculated Property
Pvap	19.86	kPa	438.97	Calculated Property
Pvap	35.62	kPa	456.98	Calculated Property
Pvap	60.90	kPa	474.99	Calculated Property
Pvap	99.82	kPa	493.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenyl tert-butyl ketone.

Sources

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

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