Chemical Properties of 3-Hexanone (CAS 589-38-8)

InChI

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChI Key

PFCHFHIRKBAQGU-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCCC(=O)CC

Molecular Weight¹

100.16

CAS

589-38-8

Other Names

• Aethylpropylketon
• Ethyl n-propyl ketone
• Ethyl propyl ketone
• Hexan-3-one
• Hexanone-(3)
• n-C3H7COC2H5

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3780		KDB
PAff	843.20	kJ/mol	NIST
BasG	811.30	kJ/mol	NIST
ΔcH°liquid	-3755.90 ± 0.79	kJ/mol	NIST
ΔfG°	-129.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-278.25 ± 0.89	kJ/mol	NIST
ΔfH°liquid	-320.13 ± 0.86	kJ/mol	NIST
ΔfusH°	12.89	kJ/mol	Joback Calculated Property
ΔvapH°	35.70	kJ/mol	Joback Calculated Property
IE	[9.12; 9.30]	eV
IE	9.30	eV	NIST
IE	9.12 ± 0.02	eV	NIST
log10WS	[-0.83; -0.83]
log10WS	-0.83		Aq. Sol...
log10WS	-0.83		Estimat...
logPoct/wat	1.766		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	[3320.00; 3320.00]	kPa
Pc	3320.00	kPa	KDB
Pc	3320.00 ± 20.00	kPa	NIST
ρc	265.42 ± 3.00	kg/m3	NIST
Inp	[746.00; 802.00]
Inp	764.80		NIST
Inp	765.97		NIST
Inp	764.11		NIST
Inp	764.10		NIST
Inp	764.37		NIST
Inp	765.00		NIST
Inp	766.00		NIST
Inp	764.00		NIST
Inp	764.00		NIST
Inp	765.00		NIST
Inp	768.00		NIST
Inp	750.00		NIST
Inp	761.00		NIST
Inp	746.00		NIST
Inp	746.00		NIST
Inp	751.00		NIST
Inp	757.40		NIST
Inp	783.30		NIST
Inp	756.00		NIST
Inp	756.00		NIST
Inp	784.00		NIST
Inp	785.50		NIST
Inp	791.00		NIST
Inp	790.00		NIST
Inp	795.00		NIST
Inp	Outlier 802.00		NIST
Inp	764.00		NIST
Inp	757.00		NIST
Inp	771.00		NIST
Inp	760.00		NIST
Inp	786.00		NIST
Inp	783.00		NIST
Inp	783.00		NIST
Inp	795.00		NIST
Inp	771.00		NIST
Inp	784.00		NIST
Inp	761.00		NIST
Inp	768.00		NIST
Inp	788.00		NIST
Inp	788.00		NIST
Inp	775.00		NIST
Inp	767.00		NIST
Inp	795.00		NIST
Inp	746.00		NIST
Inp	765.00		NIST
Inp	775.00		NIST
Inp	754.00		NIST
Inp	764.00		NIST
Inp	795.00		NIST
Inp	767.00		NIST
Inp	782.00		NIST
Inp	764.00		NIST
Inp	787.00		NIST
Inp	779.00		NIST
Inp	765.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	781.00		NIST
Inp	761.00		NIST
Inp	781.00		NIST
I	[1023.00; 1084.50]
I	Outlier 1084.50		NIST
I	1068.00		NIST
I	1073.30		NIST
I	Outlier 1078.90		NIST
I	1050.00		NIST
I	1065.00		NIST
I	Outlier 1023.00		NIST
I	1051.00		NIST
I	1053.00		NIST
I	1053.00		NIST
I	1040.00		NIST
I	1037.00		NIST
I	1053.00		NIST
I	1046.00		NIST
I	1053.00		NIST
I	1053.00		NIST
I	1054.00		NIST
I	1056.00		NIST
I	1052.00		NIST
I	1047.00		NIST
I	1058.00		NIST
I	1060.00		NIST
I	Outlier 1027.00		NIST
I	1053.00		NIST
I	1053.00		NIST
I	1053.00		NIST
I	1057.00		NIST
I	1042.00		NIST
I	1050.00		NIST
I	1055.00		NIST
I	1058.00		NIST
I	1055.00		NIST
I	1052.00		NIST
I	1049.00		NIST
I	1072.00		NIST
I	1075.00		NIST
I	1068.00		NIST
I	1055.00		NIST
I	1052.00		NIST
I	1042.00		NIST
I	1048.00		NIST
I	1055.00		NIST
S°gas	409.60	J/mol×K	NIST
S°liquid	305.30	J/mol×K	NIST
Tboil	396.60	K	KDB
Tc	[582.80; 583.20]	K
Tc	582.82	K	KDB
Tc	583.20 ± 0.25	K	NIST
Tc	582.80	K	NIST
Tc	582.82 ± 0.40	K	NIST
Tfus	[217.48; 217.90]	K
Tfus	217.60	K	KDB
Tfus	217.90	K	Aq. Sol...
Tfus	217.48 ± 0.02	K	NIST
Tfus	217.50 ± 0.01	K	NIST
Ttriple	217.72 ± 0.05	K	NIST
Vc	0.378	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.45; 215.81]	J/mol×K	[383.15; 498.15]
Cp,gas	178.45	J/mol×K	383.15	NIST
Cp,gas	185.14	J/mol×K	403.15	NIST
Cp,gas	191.92	J/mol×K	423.15	NIST
Cp,gas	200.41	J/mol×K	448.15	NIST
Cp,gas	208.03	J/mol×K	473.15	NIST
Cp,gas	215.81	J/mol×K	498.15	NIST
Cp,liquid	[216.30; 216.90]	J/mol×K	[298.15; 298.15]
Cp,liquid	216.90	J/mol×K	298.15	NIST
Cp,liquid	216.30	J/mol×K	298.15	NIST
η	[0.0003010; 0.0038104]	Pa×s	[207.31; 390.55]
η	0.0038104	Pa×s	207.31	Joback Calculated Property
η	0.0019023	Pa×s	237.85	Joback Calculated Property
η	0.0011124	Pa×s	268.39	Joback Calculated Property
η	0.0007258	Pa×s	298.93	Joback Calculated Property
η	0.0005126	Pa×s	329.47	Joback Calculated Property
η	0.0003840	Pa×s	360.01	Joback Calculated Property
η	0.0003010	Pa×s	390.55	Joback Calculated Property
ΔfusH	[0.68; 13.47]	kJ/mol	[145.00; 217.70]
ΔfusH	0.68	kJ/mol	145.00	NIST
ΔfusH	13.47	kJ/mol	217.70	NIST
ΔfusH	13.47	kJ/mol	217.70	NIST
ΔvapH	[35.36; 42.20]	kJ/mol	[349.00; 547.00]
ΔvapH	42.20	kJ/mol	349.00	NIST
ΔvapH	38.40 ± 0.10	kJ/mol	354.00	NIST
ΔvapH	37.00 ± 0.10	kJ/mol	374.00	NIST
ΔvapH	38.80	kJ/mol	377.50	NIST
ΔvapH	38.90	kJ/mol	380.50	NIST
ΔvapH	35.40 ± 0.10	kJ/mol	396.00	NIST
ΔvapH	35.36	kJ/mol	396.70	NIST
ΔvapH	36.50	kJ/mol	462.50	NIST
ΔvapH	35.40	kJ/mol	547.00	NIST
ρl	813.00	kg/m3	295.00	KDB
ΔfusS	[4.70; 61.89]	J/mol×K	[145.00; 217.70]
ΔfusS	4.70	J/mol×K	145.00	NIST
ΔfusS	61.89	J/mol×K	217.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[294.82; 420.56]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50365e+01
Coefficient B			-3.58989e+03
Coefficient C			-5.14190e+01
Temperature range, min.			294.82
Temperature range, max.			420.56
Pvap	1.33	kPa	294.82	Calculated Property
Pvap	2.97	kPa	308.79	Calculated Property
Pvap	6.09	kPa	322.76	Calculated Property
Pvap	11.64	kPa	336.73	Calculated Property
Pvap	20.94	kPa	350.70	Calculated Property
Pvap	35.75	kPa	364.68	Calculated Property
Pvap	58.31	kPa	378.65	Calculated Property
Pvap	91.38	kPa	392.62	Calculated Property
Pvap	138.23	kPa	406.59	Calculated Property
Pvap	202.65	kPa	420.56	Calculated Property
Pvap	[2.05e-03; 3341.31]	kPa	[217.50; 582.82]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.37823e+01
Coefficient B			-8.17241e+03
Coefficient C			-1.16608e+01
Coefficient D			7.67977e-06
Temperature range, min.			217.50
Temperature range, max.			582.82
Pvap	2.05e-03	kPa	217.50	Calculated Property
Pvap	0.12	kPa	258.09	Calculated Property
Pvap	1.91	kPa	298.68	Calculated Property
Pvap	13.92	kPa	339.27	Calculated Property
Pvap	61.15	kPa	379.86	Calculated Property
Pvap	191.71	kPa	420.46	Calculated Property
Pvap	476.93	kPa	461.05	Calculated Property
Pvap	1010.15	kPa	501.64	Calculated Property
Pvap	1911.23	kPa	542.23	Calculated Property
Pvap	3341.31	kPa	582.82	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanone.

Mixtures

• Propanamide, N,N-bis(2-ethylhexyl)-2-methyl- + 3-Hexanone
• 3-Hexanone + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Measurements of activity coefficients at infinite dilution of organic solutes and water in 1-propyl-1-methylpiperidinium bis{(trifluoromethyl)sulfonyl}imide ionic liquid using g.l.c.
• Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate
• Physicochemical properties and activity coefficients at infinite dilution for organic solutes and water in a novel bicyclic guanidinium superbase-derived protic ionic liquid
• Measurements of activity coefficients at infinite dilution for organic solutes and water in N-hexylisoquinolinium thiocyanate, [HiQuin][SCN] using GLC
• The study of activity coefficients at infinite dilution for organic solutes and water in 1-butyl-4-methylpyridinium dicyanamide, [B4MPy][DCA] using GLC
• Activity coefficients at infinite dilution for organic solutes and water in 1-ethyl-1-methylpyrrolidinium lactate
• Separation of aliphatic from aromatic hydrocarbons and sulphur compounds from fuel based on measurements of activity coefficients at infinite dilution for organic solutes and water in the ionic liquid N,N-diethyl-N-methyl-N-(2-methoxy-ethyl)ammonium bis(trifluoromethylsulfonyl)imide
• Activity Coefficients at Infinite Dilution of Organic Solutes and Water in Tributylethylphosphonium Diethylphosphate Using Gas Liquid Chromatography: Thermodynamic Properties of Mixtures Containing Ionic Liquids
• Determination of Activity Coefficients at Infinite Dilution of Solutes in N,N'-Di(2-ethylhexyl)isobutyramide Using Inverse Gas-Liquid Chromatography
• 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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.