Chemical Properties of 3-Hexanone, 2,2-dimethyl- (CAS 5405-79-8)

InChI

InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3

InChI Key

PYCHXHVFOZBVEY-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCCC(=O)C(C)(C)C

Molecular Weight¹

128.21

CAS

5405-79-8

Other Names

• 2,2-DIMETHYLHEXAN-3-ONE
• 2,2-Dimethyl-3-hexanone
• tert-Butyl Propyl ketone

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• 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
ΔfG°	-109.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-329.78	kJ/mol	Joback Calculated Property
ΔfusH°	10.66	kJ/mol	Joback Calculated Property
ΔvapH°	38.85	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2758.46	kPa	Joback Calculated Property
Tboil	[417.00; 420.00]	K
Tboil	419.00 ± 2.00	K	NIST
Tboil	417.00 ± 3.00	K	NIST
Tboil	420.00 ± 3.00	K	NIST
Tboil	420.00 ± 3.00	K	NIST
Tc	619.80	K	Joback Calculated Property
Tfus	232.27	K	Joback Calculated Property
Vc	0.478	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.73; 330.68]	J/mol×K	[433.08; 619.80]
Cp,gas	257.73	J/mol×K	433.08	Joback Calculated Property
Cp,gas	271.54	J/mol×K	464.20	Joback Calculated Property
Cp,gas	284.66	J/mol×K	495.32	Joback Calculated Property
Cp,gas	297.11	J/mol×K	526.44	Joback Calculated Property
Cp,gas	308.91	J/mol×K	557.56	Joback Calculated Property
Cp,gas	320.09	J/mol×K	588.68	Joback Calculated Property
Cp,gas	330.68	J/mol×K	619.80	Joback Calculated Property
η	[0.0003081; 0.0068051]	Pa×s	[232.27; 433.08]
η	0.0068051	Pa×s	232.27	Joback Calculated Property
η	0.0029357	Pa×s	265.74	Joback Calculated Property
η	0.0015286	Pa×s	299.21	Joback Calculated Property
η	0.0009076	Pa×s	332.67	Joback Calculated Property
η	0.0005927	Pa×s	366.14	Joback Calculated Property
η	0.0004158	Pa×s	399.61	Joback Calculated Property
η	0.0003081	Pa×s	433.08	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[312.82; 444.78]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50249e+01
Coefficient B			-3.76017e+03
Coefficient C			-5.76740e+01
Temperature range, min.			312.82
Temperature range, max.			444.78
Pvap	1.33	kPa	312.82	Calculated Property
Pvap	2.97	kPa	327.48	Calculated Property
Pvap	6.09	kPa	342.14	Calculated Property
Pvap	11.64	kPa	356.81	Calculated Property
Pvap	20.95	kPa	371.47	Calculated Property
Pvap	35.76	kPa	386.13	Calculated Property
Pvap	58.33	kPa	400.79	Calculated Property
Pvap	91.40	kPa	415.46	Calculated Property
Pvap	138.24	kPa	430.12	Calculated Property
Pvap	202.63	kPa	444.78	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanone, 2,2-dimethyl-.

Sources

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

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