Chemical Properties of 2-Pentanone, 3-methyl- (CAS 565-61-7)

InChI

InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3

InChI Key

UIHCLUNTQKBZGK-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCC(C)C(C)=O

Molecular Weight¹

100.16

CAS

565-61-7

Other Names

• 3-Methyl-2-pentanone
• 3-Methylpentan-2-one
• Methyl 1-methylpropyl ketone
• Methyl sec-butyl ketone
• sec-Butyl Methyl ketone
• sec-C4H9COCH3

• 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).
• 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.
• 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°	-131.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-284.10 ± 1.30	kJ/mol	NIST
ΔfusH°	9.37	kJ/mol	Joback Calculated Property
ΔvapH°	[40.59; 41.50]	kJ/mol
ΔvapH°	40.59	kJ/mol	NIST
ΔvapH°	41.50	kJ/mol	NIST
ΔvapH°	41.20	kJ/mol	NIST
IE	[9.20; 9.69]	eV
IE	9.21 ± 0.01	eV	NIST
IE	9.20 ± 0.05	eV	NIST
IE	9.22	eV	NIST
IE	9.21 ± 0.01	eV	NIST
IE	9.69	eV	NIST
log10WS	[-0.67; -0.67]
log10WS	-0.67		Aq. Sol...
log10WS	-0.67		Estimat...
logPoct/wat	1.621		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	3368.44	kPa	Joback Calculated Property
Inp	[727.00; 762.00]
Inp	734.80		NIST
Inp	738.96		NIST
Inp	732.26		NIST
Inp	733.49		NIST
Inp	734.94		NIST
Inp	736.84		NIST
Inp	739.00		NIST
Inp	734.00		NIST
Inp	735.00		NIST
Inp	737.00		NIST
Inp	752.00		NIST
Inp	750.00		NIST
Inp	738.00		NIST
Inp	762.00		NIST
Inp	751.00		NIST
Inp	736.00		NIST
Inp	760.00		NIST
Inp	734.00		NIST
Inp	727.00		NIST
Inp	743.00		NIST
Inp	759.00		NIST
Inp	752.00		NIST
Inp	753.00		NIST
Inp	750.00		NIST
Inp	759.00		NIST
Inp	750.00		NIST
Inp	735.00		NIST
Inp	747.00		NIST
Inp	734.00		NIST
Inp	734.00		NIST
Inp	735.00		NIST
Inp	748.00		NIST
Inp	752.00		NIST
I	[1005.00; 1067.00]
I	1054.30		NIST
I	1033.90		NIST
I	1040.80		NIST
I	1047.60		NIST
I	1023.00		NIST
I	1005.00		NIST
I	Outlier 1067.00		NIST
I	1011.00		NIST
I	1016.00		NIST
I	1016.00		NIST
I	1019.00		NIST
I	1013.00		NIST
I	1014.00		NIST
I	1019.00		NIST
I	1016.00		NIST
I	1022.00		NIST
I	1034.00		NIST
I	1013.00		NIST
I	1020.00		NIST
Tboil	390.11	K	Joback Calculated Property
Tc	571.90	K	NIST
Tfus	192.31	K	Joback Calculated Property
Vc	0.371	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.46; 188.66]	J/mol×K	[395.25; 416.25]
Cp,gas	182.46 ± 0.27	J/mol×K	395.25	NIST
Cp,gas	183.72 ± 0.28	J/mol×K	399.65	NIST
Cp,gas	184.97 ± 0.28	J/mol×K	403.75	NIST
Cp,gas	187.36 ± 0.28	J/mol×K	411.35	NIST
Cp,gas	188.66 ± 0.28	J/mol×K	416.25	NIST
η	[0.0002910; 0.0061867]	Pa×s	[192.31; 390.11]
η	0.0061867	Pa×s	192.31	Joback Calculated Property
η	0.0025603	Pa×s	225.28	Joback Calculated Property
η	0.0013273	Pa×s	258.24	Joback Calculated Property
η	0.0007984	Pa×s	291.21	Joback Calculated Property
η	0.0005326	Pa×s	324.18	Joback Calculated Property
η	0.0003828	Pa×s	357.14	Joback Calculated Property
η	0.0002910	Pa×s	390.11	Joback Calculated Property
ΔvapH	[34.16; 39.80]	kJ/mol	[343.00; 420.00]
ΔvapH	39.80	kJ/mol	343.00	NIST
ΔvapH	34.16	kJ/mol	390.60	NIST
ΔvapH	36.50	kJ/mol	420.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[289.94; 414.31]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50153e+01
Coefficient B			-3.53784e+03
Coefficient C			-4.97230e+01
Temperature range, min.			289.94
Temperature range, max.			414.31
Pvap	1.33	kPa	289.94	Calculated Property
Pvap	2.97	kPa	303.76	Calculated Property
Pvap	6.09	kPa	317.58	Calculated Property
Pvap	11.65	kPa	331.40	Calculated Property
Pvap	20.96	kPa	345.22	Calculated Property
Pvap	35.78	kPa	359.03	Calculated Property
Pvap	58.36	kPa	372.85	Calculated Property
Pvap	91.44	kPa	386.67	Calculated Property
Pvap	138.28	kPa	400.49	Calculated Property
Pvap	202.67	kPa	414.31	Calculated Property
Pvap	[1.31; 197.85]	kPa	[286.15; 415.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.25886e+01
Coefficient B			-7.00758e+03
Coefficient C			-8.54893e+00
Coefficient D			6.48072e-06
Temperature range, min.			286.15
Temperature range, max.			415.15
Pvap	1.31	kPa	286.15	Calculated Property
Pvap	2.94	kPa	300.48	Calculated Property
Pvap	6.04	kPa	314.82	Calculated Property
Pvap	11.55	kPa	329.15	Calculated Property
Pvap	20.77	kPa	343.48	Calculated Property
Pvap	35.38	kPa	357.82	Calculated Property
Pvap	57.54	kPa	372.15	Calculated Property
Pvap	89.86	kPa	386.48	Calculated Property
Pvap	135.43	kPa	400.82	Calculated Property
Pvap	197.85	kPa	415.15	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanone, 3-methyl-.

Mixtures

• 2-Pentanone, 3-methyl- + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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