Chemical Properties of Cyclohexanone, 4-(1,1-dimethylethyl)- (CAS 98-53-3)

InChI

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

InChI Key

YKFKEYKJGVSEIX-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC(C)(C)C1CCC(=O)CC1

Molecular Weight¹

154.25

CAS

98-53-3

Other Names

• 4-t-Butylcyclohexanone
• 4-tert-Butylcyclohexanone
• C 64
• Cyclohexanone, 4-tert-butyl-
• Cyclohexanone, p-tert-butyl-
• NSC 73717
• p-tert-Butylcyclohexanone
• «gamma»-tert-Butylcyclohexanone
• «gamma»-tert-Butylcyclohexanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔfG°	-61.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-341.86	kJ/mol	Joback Calculated Property
ΔfusH°	5.59	kJ/mol	Joback Calculated Property
ΔvapH°	41.23	kJ/mol	Joback Calculated Property
IE	9.04	eV	NIST
log10WS	-2.70		Crippen Calculated Property
logPoct/wat	2.792		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Pc	2715.50	kPa	Joback Calculated Property
Inp	[1208.00; 1208.00]
Inp	1208.00		NIST
Inp	1208.00		NIST
I	1645.00		NIST
Tboil	512.34	K	Joback Calculated Property
Tc	740.09	K	Joback Calculated Property
Tfus	321.20 ± 3.00	K	NIST
Vc	0.524	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[341.04; 446.18]	J/mol×K	[512.34; 740.09]
Cp,gas	341.04	J/mol×K	512.34	Joback Calculated Property
Cp,gas	361.38	J/mol×K	550.30	Joback Calculated Property
Cp,gas	380.56	J/mol×K	588.26	Joback Calculated Property
Cp,gas	398.61	J/mol×K	626.21	Joback Calculated Property
Cp,gas	415.55	J/mol×K	664.17	Joback Calculated Property
Cp,gas	431.39	J/mol×K	702.13	Joback Calculated Property
Cp,gas	446.18	J/mol×K	740.09	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[364.20; 387.70]	K	[1.00; 2.70]
Tboilr	364.20	K	1.00	NIST
Tboilr	384.00 ± 1.00	K	2.40	NIST
Tboilr	387.70	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[357.78; 524.64]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38300e+01
Coefficient B			-3.83144e+03
Coefficient C			-7.48620e+01
Temperature range, min.			357.78
Temperature range, max.			524.64
Pvap	1.33	kPa	357.78	Calculated Property
Pvap	3.07	kPa	376.32	Calculated Property
Pvap	6.40	kPa	394.86	Calculated Property
Pvap	12.33	kPa	413.40	Calculated Property
Pvap	22.20	kPa	431.94	Calculated Property
Pvap	37.70	kPa	450.48	Calculated Property
Pvap	60.91	kPa	469.02	Calculated Property
Pvap	94.27	kPa	487.56	Calculated Property
Pvap	140.51	kPa	506.10	Calculated Property
Pvap	202.66	kPa	524.64	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 4-(1,1-dimethylethyl)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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