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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4039		Relay (1.0) Calculated Property
ΔfH°gas	-340.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.03	kJ/mol	Joback Calculated Property
ΔvapH°	46.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-1.96		Relay (1.0) Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2749.78	kPa	Joback Calculated Property
Ip	[1145.00; 1145.00]
Ip	1145.00		NIST
Ip	1145.00		NIST
Ip	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	601.83	K	Relay (1.0) Calculated Property
Tfus	239.85	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.49; 422.15]	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			-3.89000e-01
Coefficient B			7.47680e-01
Coefficient C			-3.99100e-04
Coefficient D			7.39600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.49	J/mol×K	273.00	Calculated Property
Cp,gas	217.45	J/mol×K	353.78	Calculated Property
Cp,gas	255.22	J/mol×K	434.56	Calculated Property
Cp,gas	289.05	J/mol×K	515.33	Calculated Property
Cp,gas	319.16	J/mol×K	596.11	Calculated Property
Cp,gas	345.79	J/mol×K	676.89	Calculated Property
Cp,gas	369.16	J/mol×K	757.67	Calculated Property
Cp,gas	389.53	J/mol×K	838.44	Calculated Property
Cp,gas	407.11	J/mol×K	919.22	Calculated Property
Cp,gas	422.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0114893; 0.0002741]	Pa×s	[199.85; 433.38]	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			-1.13993e+01
Coefficient B			1.38555e+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.			199.85
Temperature range, max.			433.38
η	0.0114893	Pa×s	199.85	Calculated Property
η	0.0051796	Pa×s	225.80	Calculated Property
η	0.0027518	Pa×s	251.74	Calculated Property
η	0.0016454	Pa×s	277.69	Calculated Property
η	0.0010742	Pa×s	303.64	Calculated Property
η	0.0007500	Pa×s	329.59	Calculated Property
η	0.0005519	Pa×s	355.53	Calculated Property
η	0.0004234	Pa×s	381.48	Calculated Property
η	0.0003359	Pa×s	407.43	Calculated Property
η	0.0002741	Pa×s	433.38	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[314.02; 446.62]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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