Chemical Properties of 3-Hexanone, 2,5-dimethyl- (CAS 1888-57-9)

InChI

InChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3

InChI Key

TUIWMHDSXJWXOH-UHFFFAOYSA-N

Formula

C8H16O

SMILES

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

Molecular Weight¹

128.21

CAS

1888-57-9

Other Names

• 2,5-Dimethyl-3-hexanone
• Isobutyl isopropyl 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).
• I : 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
ΔfG°	-117.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-331.59	kJ/mol	Joback Calculated Property
ΔfusH°	11.03	kJ/mol	Joback Calculated Property
ΔvapH°	39.37	kJ/mol	Joback Calculated Property
log10WS	-1.97		Crippen Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2749.78	kPa	Joback Calculated Property
I	[1145.00; 1145.00]
I	1145.00		NIST
I	1145.00		NIST
I	1145.00		NIST
Tboil	[416.00; 466.00]	K
Tboil	420.70	K	NIST
Tboil	416.00 ± 4.00	K	NIST
Tboil	466.00 ± 30.00	K	NIST
Tboil	421.00 ± 3.00	K	NIST
Tc	618.82	K	Joback Calculated Property
Tfus	199.85	K	Joback Calculated Property
Vc	0.477	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.61; 326.99]	J/mol×K	[435.43; 618.82]
Cp,gas	255.61	J/mol×K	435.43	Joback Calculated Property
Cp,gas	268.85	J/mol×K	466.00	Joback Calculated Property
Cp,gas	281.53	J/mol×K	496.56	Joback Calculated Property
Cp,gas	293.67	J/mol×K	527.13	Joback Calculated Property
Cp,gas	305.29	J/mol×K	557.69	Joback Calculated Property
Cp,gas	316.39	J/mol×K	588.26	Joback Calculated Property
Cp,gas	326.99	J/mol×K	618.82	Joback Calculated Property
η	[0.0002700; 0.0114893]	Pa×s	[199.85; 435.43]
η	0.0114893	Pa×s	199.85	Joback Calculated Property
η	0.0036803	Pa×s	239.11	Joback Calculated Property
η	0.0016253	Pa×s	278.38	Joback Calculated Property
η	0.0008785	Pa×s	317.64	Joback Calculated Property
η	0.0005437	Pa×s	356.90	Joback Calculated Property
η	0.0003700	Pa×s	396.17	Joback Calculated Property
η	0.0002700	Pa×s	435.43	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[314.02; 446.62]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50079e+01
Coefficient B			-3.76736e+03
Coefficient C			-5.80910e+01
Temperature range, min.			314.02
Temperature range, max.			446.62
Pvap	1.33	kPa	314.02	Calculated Property
Pvap	2.97	kPa	328.75	Calculated Property
Pvap	6.09	kPa	343.49	Calculated Property
Pvap	11.65	kPa	358.22	Calculated Property
Pvap	20.96	kPa	372.95	Calculated Property
Pvap	35.79	kPa	387.69	Calculated Property
Pvap	58.37	kPa	402.42	Calculated Property
Pvap	91.44	kPa	417.15	Calculated Property
Pvap	138.28	kPa	431.89	Calculated Property
Pvap	202.65	kPa	446.62	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanone, 2,5-dimethyl-.

Sources

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

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