Chemical Properties of 1-Butanone, 3-methyl-1-phenyl- (CAS 582-62-7)

InChI

InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

HEOVGVNITGAUKL-UHFFFAOYSA-N

Formula

C11H14O

SMILES

CC(C)CC(=O)c1ccccc1

Molecular Weight¹

162.23

CAS

582-62-7

Other Names

• 1-Phenyl-3-methyl-1-butanone
• 3-Methyl-1-phenyl-1-butanone
• Isobutyl phenyl ketone
• Isovalerophenone

• ω : Acentric Factor.
• 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	0.4638		Relay (1.0) Calculated Property
ΔfG°	22.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-160.70 ± 2.30	kJ/mol	NIST
ΔfH°liquid	-220.20 ± 1.50	kJ/mol	NIST
ΔfusH°	16.36	kJ/mol	Joback Calculated Property
ΔvapH°	[59.50; 59.50]	kJ/mol
ΔvapH°	59.50 ± 1.70	kJ/mol	NIST
ΔvapH°	59.50	kJ/mol	NIST
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-3.28		Relay (1.0) Calculated Property
logPoct/wat	2.915		Crippen Calculated Property
McVol	143.660	ml/mol	McGowan Calculated Property
Pc	2853.57	kPa	Joback Calculated Property
Inp	1271.00		NIST
Tboil	509.70	K	NIST
Tc	715.43	K	Relay (1.0) Calculated Property
Tfus	269.45	K	Relay (1.0) Calculated Property
Vc	0.522	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.19; 457.86]	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			-3.53390e+01
Coefficient B			9.47840e-01
Coefficient C			-5.90300e-04
Coefficient D			1.35660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.19	J/mol×K	273.00	Calculated Property
Cp,gas	232.11	J/mol×K	353.78	Calculated Property
Cp,gas	276.21	J/mol×K	434.56	Calculated Property
Cp,gas	314.92	J/mol×K	515.33	Calculated Property
Cp,gas	348.65	J/mol×K	596.11	Calculated Property
Cp,gas	377.85	J/mol×K	676.89	Calculated Property
Cp,gas	402.95	J/mol×K	757.67	Calculated Property
Cp,gas	424.36	J/mol×K	838.44	Calculated Property
Cp,gas	442.52	J/mol×K	919.22	Calculated Property
Cp,gas	457.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0042401; 0.0002406]	Pa×s	[275.08; 523.37]	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			-1.15110e+01
Coefficient B			1.66363e+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.			275.08
Temperature range, max.			523.37
η	0.0042401	Pa×s	275.08	Calculated Property
η	0.0024433	Pa×s	302.67	Calculated Property
η	0.0015437	Pa×s	330.26	Calculated Property
η	0.0010469	Pa×s	357.84	Calculated Property
η	0.0007506	Pa×s	385.43	Calculated Property
η	0.0005626	Pa×s	413.02	Calculated Property
η	0.0004372	Pa×s	440.61	Calculated Property
η	0.0003500	Pa×s	468.19	Calculated Property
η	0.0002872	Pa×s	495.78	Calculated Property
η	0.0002406	Pa×s	523.37	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.36]	kPa	[331.40; 501.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62155e+01
Coefficient B			-5.41542e+03
Coefficient C			-3.44240e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			331.40
Temperature range, max.			501.00
Pvap	0.13	kPa	331.40	Calculated Property
Pvap	0.39	kPa	350.24	Calculated Property
Pvap	1.03	kPa	369.09	Calculated Property
Pvap	2.45	kPa	387.93	Calculated Property
Pvap	5.32	kPa	406.78	Calculated Property
Pvap	10.72	kPa	425.62	Calculated Property
Pvap	20.26	kPa	444.47	Calculated Property
Pvap	36.19	kPa	463.31	Calculated Property
Pvap	61.58	kPa	482.16	Calculated Property
Pvap	100.36	kPa	501.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanone, 3-methyl-1-phenyl-.

Sources

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

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