Chemical Properties of 2-Octanone (CAS 111-13-7)

InChI

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

InChI Key

ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCCCCCC(C)=O

Molecular Weight¹

128.21

CAS

111-13-7

Other Names

• Hexyl methyl ketone
• Methyl hexyl ketone
• Methyl n-hexyl ketone
• N-HEXYL METHYL KETONE
• Octan-2-one
• Octanone-2
• n-C6H13COCH3

• 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_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°_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
ΔcH°liquid	[-5070.20; -5050.13]	kJ/mol
ΔcH°liquid	-5050.13	kJ/mol	NIST
ΔcH°liquid	-5070.20	kJ/mol	NIST
ΔfG°	-112.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-345.10 ± 2.50	kJ/mol	NIST
ΔfusH°	18.07	kJ/mol	Joback Calculated Property
ΔvapH°	[39.80; 52.60]	kJ/mol
ΔvapH°	52.60	kJ/mol	NIST
ΔvapH°	52.00 ± 0.30	kJ/mol	NIST
ΔvapH°	51.80	kJ/mol	NIST
ΔvapH°	39.80 ± 0.20	kJ/mol	NIST
IE	[9.38; 9.75]	eV
IE	9.75	eV	NIST
IE	9.40 ± 0.03	eV	NIST
IE	9.38	eV	NIST
log10WS	[-2.05; -2.05]
log10WS	-2.05		Aq. Sol...
log10WS	-2.05		Estimat...
logPoct/wat	2.546		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2704.22	kPa	Joback Calculated Property
ρc	257.71 ± 2.56	kg/m3	NIST
Inp	[938.50; 1009.00]
Inp	968.80		NIST
Inp	971.00		NIST
Inp	974.20		NIST
Inp	993.40		NIST
Inp	994.10		NIST
Inp	995.60		NIST
Inp	952.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	954.00		NIST
Inp	954.00		NIST
Inp	955.00		NIST
Inp	955.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	955.00		NIST
Inp	955.00		NIST
Inp	968.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	954.00		NIST
Inp	955.00		NIST
Inp	955.00		NIST
Inp	978.00		NIST
Inp	950.00		NIST
Inp	965.00		NIST
Inp	Outlier 938.50		NIST
Inp	977.00		NIST
Inp	946.00		NIST
Inp	957.00		NIST
Inp	947.00		NIST
Inp	953.00		NIST
Inp	969.00		NIST
Inp	978.00		NIST
Inp	980.00		NIST
Inp	976.00		NIST
Inp	978.00		NIST
Inp	978.00		NIST
Inp	979.00		NIST
Inp	990.00		NIST
Inp	Outlier 1009.00		NIST
Inp	964.00		NIST
Inp	992.00		NIST
Inp	992.00		NIST
Inp	974.00		NIST
Inp	966.00		NIST
Inp	989.40		NIST
Inp	969.00		NIST
Inp	974.00		NIST
Inp	992.00		NIST
Inp	997.00		NIST
Inp	999.00		NIST
Inp	975.00		NIST
Inp	975.00		NIST
Inp	992.00		NIST
Inp	998.00		NIST
Inp	999.00		NIST
Inp	958.00		NIST
Inp	967.00		NIST
Inp	966.00		NIST
Inp	968.00		NIST
Inp	991.00		NIST
Inp	971.00		NIST
Inp	971.00		NIST
Inp	976.00		NIST
Inp	972.00		NIST
Inp	949.00		NIST
Inp	952.00		NIST
Inp	956.00		NIST
Inp	973.00		NIST
Inp	997.00		NIST
Inp	984.00		NIST
Inp	993.00		NIST
Inp	999.00		NIST
Inp	992.00		NIST
Inp	993.00		NIST
Inp	970.00		NIST
Inp	969.00		NIST
Inp	970.00		NIST
Inp	970.00		NIST
Inp	972.00		NIST
Inp	973.00		NIST
Inp	969.00		NIST
Inp	968.00		NIST
Inp	992.00		NIST
Inp	993.00		NIST
Inp	994.00		NIST
Inp	978.00		NIST
Inp	959.00		NIST
Inp	1003.00		NIST
Inp	991.00		NIST
Inp	991.00		NIST
Inp	992.00		NIST
Inp	965.00		NIST
Inp	998.90		NIST
Inp	985.00		NIST
Inp	990.00		NIST
Inp	972.00		NIST
Inp	973.00		NIST
Inp	994.00		NIST
Inp	992.00		NIST
Inp	993.00		NIST
Inp	990.00		NIST
Inp	967.00		NIST
Inp	992.00		NIST
Inp	965.00		NIST
Inp	988.85		NIST
Inp	992.00		NIST
Inp	997.00		NIST
Inp	999.00		NIST
Inp	989.00		NIST
Inp	993.00		NIST
Inp	993.00		NIST
Inp	993.00		NIST
Inp	974.00		NIST
Inp	991.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	968.00		NIST
Inp	969.00		NIST
Inp	967.00		NIST
Inp	970.00		NIST
Inp	964.00		NIST
Inp	972.00		NIST
Inp	972.00		NIST
Inp	970.00		NIST
Inp	992.00		NIST
Inp	952.00		NIST
Inp	955.00		NIST
Inp	990.00		NIST
Inp	995.00		NIST
Inp	978.00		NIST
Inp	992.00		NIST
Inp	978.00		NIST
Inp	1002.00		NIST
Inp	999.00		NIST
Inp	977.00		NIST
Inp	962.00		NIST
Inp	994.00		NIST
Inp	947.00		NIST
Inp	969.00		NIST
Inp	987.00		NIST
Inp	972.00		NIST
Inp	963.00		NIST
Inp	992.00		NIST
Inp	992.00		NIST
Inp	994.00		NIST
Inp	990.00		NIST
Inp	991.00		NIST
Inp	968.00		NIST
Inp	994.00		NIST
Inp	990.00		NIST
Inp	990.00		NIST
Inp	947.00		NIST
Inp	969.00		NIST
Inp	991.00		NIST
Inp	974.00		NIST
Inp	979.00		NIST
Inp	966.00		NIST
Inp	974.00		NIST
Inp	991.00		NIST
Inp	991.00		NIST
Inp	992.00		NIST
Inp	1003.00		NIST
Inp	998.90		NIST
Inp	994.00		NIST
Inp	999.00		NIST
Inp	974.00		NIST
Inp	969.00		NIST
Inp	972.00		NIST
I	[1262.00; 1323.00]
I	1296.35		NIST
I	1309.62		NIST
I	1304.00		NIST
I	1291.00		NIST
I	1283.00		NIST
I	1283.00		NIST
I	1281.00		NIST
I	1287.00		NIST
I	1269.00		NIST
I	1281.00		NIST
I	1293.00		NIST
I	1314.00		NIST
I	1297.00		NIST
I	1297.00		NIST
I	1294.00		NIST
I	1265.00		NIST
I	1294.00		NIST
I	1278.00		NIST
I	1289.00		NIST
I	1284.00		NIST
I	1288.00		NIST
I	1293.00		NIST
I	1289.00		NIST
I	1290.00		NIST
I	1278.00		NIST
I	1285.00		NIST
I	1280.00		NIST
I	1285.00		NIST
I	Outlier 1319.00		NIST
I	1284.00		NIST
I	1291.00		NIST
I	1275.00		NIST
I	Outlier 1323.00		NIST
I	1294.00		NIST
I	1275.00		NIST
I	1307.00		NIST
I	1313.00		NIST
I	1279.00		NIST
I	1268.00		NIST
I	Outlier 1320.00		NIST
I	1302.00		NIST
I	1303.00		NIST
I	1281.00		NIST
I	1284.00		NIST
I	1278.00		NIST
I	1273.00		NIST
I	Outlier 1262.00		NIST
I	1304.00		NIST
I	1294.00		NIST
I	1302.00		NIST
I	1278.00		NIST
I	1280.00		NIST
I	1285.00		NIST
I	1283.00		NIST
I	1275.00		NIST
I	1278.00		NIST
I	1292.00		NIST
I	1295.00		NIST
I	1285.00		NIST
I	1276.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1285.00		NIST
I	1295.00		NIST
S°liquid	373.84	J/mol×K	NIST
Tboil	436.31	K	Joback Calculated Property
Tc	632.70 ± 0.20	K	NIST
Tfus	[251.15; 255.48]	K
Tfus	255.48	K	Aq. Sol...
Tfus	253.40	K	Vapour ...
Tfus	251.60 ± 0.40	K	NIST
Tfus	251.15 ± 0.50	K	NIST
Ttriple	[252.79; 252.86]	K
Ttriple	252.79 ± 0.08	K	NIST
Ttriple	252.86 ± 0.06	K	NIST
Vc	0.489	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.50; 323.31]	J/mol×K	[436.31; 611.72]
Cp,gas	255.50	J/mol×K	436.31	Joback Calculated Property
Cp,gas	267.99	J/mol×K	465.55	Joback Calculated Property
Cp,gas	280.00	J/mol×K	494.78	Joback Calculated Property
Cp,gas	291.52	J/mol×K	524.02	Joback Calculated Property
Cp,gas	302.57	J/mol×K	553.25	Joback Calculated Property
Cp,gas	313.17	J/mol×K	582.49	Joback Calculated Property
Cp,gas	323.31	J/mol×K	611.72	Joback Calculated Property
Cp,liquid	[273.26; 274.50]	J/mol×K	[298.00; 298.15]
Cp,liquid	274.50	J/mol×K	298.00	NIST
Cp,liquid	273.26	J/mol×K	298.15	NIST
η	[0.0002948; 0.0043730]	Pa×s	[229.85; 436.31]
η	0.0043730	Pa×s	229.85	Joback Calculated Property
η	0.0020821	Pa×s	264.26	Joback Calculated Property
η	0.0011762	Pa×s	298.67	Joback Calculated Property
η	0.0007477	Pa×s	333.08	Joback Calculated Property
η	0.0005173	Pa×s	367.49	Joback Calculated Property
η	0.0003813	Pa×s	401.90	Joback Calculated Property
η	0.0002948	Pa×s	436.31	Joback Calculated Property
ΔfusH	[24.42; 24.42]	kJ/mol	[252.86; 252.90]
ΔfusH	24.42	kJ/mol	252.86	NIST
ΔfusH	24.42	kJ/mol	252.86	NIST
ΔfusH	24.42	kJ/mol	252.90	NIST
ΔvapH	[49.10; 50.60]	kJ/mol	[371.00; 422.00]
ΔvapH	50.60	kJ/mol	371.00	NIST
ΔvapH	49.80	kJ/mol	381.50	NIST
ΔvapH	49.10	kJ/mol	422.00	NIST
ρl	[814.28; 819.90]	kg/m3	[293.15; 298.15]
ρl	819.90	kg/m3	293.15	Correla...
ρl	814.32	kg/m3	298.15	Excess ...
ρl	814.28	kg/m3	298.15	Excess ...
ΔfusS	96.57	J/mol×K	252.86	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[334.42; 473.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50683e+01
Coefficient B			-3.97956e+03
Coefficient C			-6.51800e+01
Temperature range, min.			334.42
Temperature range, max.			473.05
Pvap	1.33	kPa	334.42	Calculated Property
Pvap	2.97	kPa	349.82	Calculated Property
Pvap	6.08	kPa	365.23	Calculated Property
Pvap	11.62	kPa	380.63	Calculated Property
Pvap	20.91	kPa	396.03	Calculated Property
Pvap	35.70	kPa	411.44	Calculated Property
Pvap	58.25	kPa	426.84	Calculated Property
Pvap	91.31	kPa	442.24	Calculated Property
Pvap	138.16	kPa	457.65	Calculated Property
Pvap	202.63	kPa	473.05	Calculated Property
Pvap	[6.79e-04; 2691.64]	kPa	[252.85; 624.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.12914e+02
Coefficient B			-1.52457e+04
Coefficient C			-2.91025e+01
Coefficient D			1.72689e-05
Temperature range, min.			252.85
Temperature range, max.			624.00
Pvap	6.79e-04	kPa	252.85	Calculated Property
Pvap	0.06	kPa	294.09	Calculated Property
Pvap	1.17	kPa	335.33	Calculated Property
Pvap	9.65	kPa	376.57	Calculated Property
Pvap	44.91	kPa	417.81	Calculated Property
Pvap	143.70	kPa	459.04	Calculated Property
Pvap	359.59	kPa	500.28	Calculated Property
Pvap	766.94	kPa	541.52	Calculated Property
Pvap	1479.42	kPa	582.76	Calculated Property
Pvap	2691.64	kPa	624.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Octanone.

Mixtures

• 2-Octanone + 1-Hexanol
• 2-Octanone + Methyl Alcohol
• Ethanol + 2-Octanone
• 1-Propanol + 2-Octanone
• 2-Octanone + 1-Butanol
• 2-Octanone + 1-Octanol
• 2-Octanone + Propanoic acid + Water
• 2-Octanone + Water
• 2-Octanone + Naphthalene
• Dodecane + 2-Octanone
• 2-Octanone + Tetradecane
• Hexadecane + 2-Octanone
• 1,2-Benzenediol + 2-Octanone + Water
• Resorcinol + 2-Octanone + Water
• 2-Octanone + Hydroquinone + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Vapour liquid equilibria, azeotropic data, excess enthalpies, activity coefficients at infinite dilution and solid liquid equilibria for binary alcohol ketone systems
• A thermodynamic study of the ketoreductase-catalyzed reduction of 2-alkanones in non-aqueous solvents
• Excess molar enthalpies of binary systems containing 2-octanone, hexanoic acid, or octanoic acid at T = 298.15 K
• Correlation of Experimental Liquid Liquid Equilibrium Data for Ternary Systems Using NRTL and GMDH-Type Neural Network
• Thermodynamic Studies of Solubility for Naphthalene in 12 Solvents from 279 to 330 K
• Parametric Analysis of Mandelic Acid Separation from Aqueous Solutions by Using Secondary Amine Mixture (Amberlite LA-2) in Various Diluents
• Liquid Liquid Equilibria for Octan-2-one + Dihydroxybenzene + Water at Different Temperatures: Experimental Data and Thermodynamic Modeling
• Excess Molar Enthalpies of Binary Systems of 2-Octanone or 3-Octanone with Dodecane, Tetradecane, or Hexadecane at 298.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.