Chemical Properties of 3-Octanone (CAS 106-68-3)

InChI

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

InChI Key

RHLVCLIPMVJYKS-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCCCCC(=O)CC

Molecular Weight¹

128.21

CAS

106-68-3

Other Names

• 3-Oxooctane
• 3-octanonere
• EAK
• Ethyl n-pentyl ketone
• NSC 60161
• Octan-3-one
• amyl ethyl ketone
• ethyl amyl ketone
• ethyl n-amyl ketone
• ethyl pentyl ketone
• n-Octanone-3

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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
ω	0.4711		Relay (1.0) Calculated Property
ΔcH°liquid	-5052.01	kJ/mol	NIST
ΔfG°	-112.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-338.60 ± 3.30	kJ/mol	NIST
ΔfusH°	18.07	kJ/mol	Joback Calculated Property
ΔvapH°	44.40 ± 0.20	kJ/mol	NIST
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-2.11		Relay (1.0) Calculated Property
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	[948.00; 999.00]
Inp	966.00		NIST
Inp	967.00		NIST
Inp	965.00		NIST
Inp	965.00		NIST
Inp	966.00		NIST
Inp	Outlier 948.00		NIST
Inp	Outlier 952.00		NIST
Inp	985.00		NIST
Inp	964.00		NIST
Inp	969.00		NIST
Inp	966.00		NIST
Inp	988.00		NIST
Inp	991.00		NIST
Inp	986.00		NIST
Inp	963.00		NIST
Inp	988.00		NIST
Inp	988.00		NIST
Inp	971.00		NIST
Inp	984.00		NIST
Inp	971.00		NIST
Inp	962.00		NIST
Inp	988.70		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	982.00		NIST
Inp	989.00		NIST
Inp	982.00		NIST
Inp	970.00		NIST
Inp	989.00		NIST
Inp	998.00		NIST
Inp	989.00		NIST
Inp	986.00		NIST
Inp	988.00		NIST
Inp	986.00		NIST
Inp	988.00		NIST
Inp	985.00		NIST
Inp	986.00		NIST
Inp	986.00		NIST
Inp	986.00		NIST
Inp	994.00		NIST
Inp	988.00		NIST
Inp	986.00		NIST
Inp	967.00		NIST
Inp	970.00		NIST
Inp	985.00		NIST
Inp	984.00		NIST
Inp	975.00		NIST
Inp	978.00		NIST
Inp	985.00		NIST
Inp	994.00		NIST
Inp	965.00		NIST
Inp	983.00		NIST
Inp	988.00		NIST
Inp	989.00		NIST
Inp	990.00		NIST
Inp	988.00		NIST
Inp	982.00		NIST
Inp	964.00		NIST
Inp	987.00		NIST
Inp	992.00		NIST
Inp	983.00		NIST
Inp	990.00		NIST
Inp	986.00		NIST
Inp	963.00		NIST
Inp	989.00		NIST
Inp	984.00		NIST
Inp	987.00		NIST
Inp	987.00		NIST
Inp	990.00		NIST
Inp	985.00		NIST
Inp	979.00		NIST
Inp	990.00		NIST
Inp	966.00		NIST
Inp	977.00		NIST
Inp	984.00		NIST
Inp	983.00		NIST
Inp	988.00		NIST
Inp	984.00		NIST
Inp	976.00		NIST
Inp	970.00		NIST
Inp	983.00		NIST
Inp	984.00		NIST
Inp	966.00		NIST
Inp	980.00		NIST
Inp	984.00		NIST
Inp	965.00		NIST
Inp	987.00		NIST
Inp	986.00		NIST
Inp	984.00		NIST
Inp	987.00		NIST
Inp	986.00		NIST
Inp	987.00		NIST
Inp	970.00		NIST
Inp	965.00		NIST
Inp	988.00		NIST
Inp	988.00		NIST
Inp	962.00		NIST
Inp	990.00		NIST
Inp	966.00		NIST
Inp	964.00		NIST
Inp	973.00		NIST
Inp	964.00		NIST
Inp	987.00		NIST
Inp	989.00		NIST
Inp	989.00		NIST
Inp	987.00		NIST
Inp	988.00		NIST
Inp	989.00		NIST
Inp	992.00		NIST
Inp	994.00		NIST
Inp	999.00		NIST
Inp	959.00		NIST
Inp	Outlier 948.00		NIST
Inp	966.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	979.00		NIST
Inp	977.00		NIST
Inp	977.00		NIST
Inp	984.00		NIST
Inp	963.00		NIST
Inp	961.00		NIST
Inp	977.00		NIST
Inp	986.00		NIST
Inp	988.00		NIST
Inp	988.00		NIST
Inp	965.00		NIST
Inp	984.00		NIST
Inp	970.00		NIST
Inp	986.00		NIST
Inp	965.00		NIST
Inp	986.00		NIST
Inp	994.00		NIST
Inp	980.00		NIST
Inp	980.00		NIST
Inp	987.00		NIST
Inp	972.00		NIST
Inp	966.00		NIST
Inp	985.00		NIST
Inp	970.00		NIST
Inp	988.00		NIST
Inp	977.00		NIST
Inp	970.00		NIST
Inp	964.00		NIST
Inp	962.00		NIST
Inp	964.00		NIST
Inp	963.00		NIST
Inp	971.00		NIST
Inp	982.00		NIST
Inp	998.00		NIST
Inp	988.00		NIST
Inp	994.00		NIST
Inp	986.00		NIST
Inp	985.00		NIST
Ip	[1205.00; 1300.00]
Ip	1235.00		NIST
Ip	1266.00		NIST
Ip	1230.00		NIST
Ip	1253.00		NIST
Ip	1284.30		NIST
Ip	1265.50		NIST
Ip	1271.40		NIST
Ip	1277.90		NIST
Ip	1241.00		NIST
Ip	1241.00		NIST
Ip	1264.00		NIST
Ip	1224.00		NIST
Ip	1240.00		NIST
Ip	1253.00		NIST
Ip	1261.00		NIST
Ip	1240.00		NIST
Ip	1240.00		NIST
Ip	1259.00		NIST
Ip	1261.00		NIST
Ip	1240.00		NIST
Ip	1250.00		NIST
Ip	Outlier 1210.00		NIST
Ip	1244.00		NIST
Ip	1266.00		NIST
Ip	1244.00		NIST
Ip	1242.00		NIST
Ip	1239.00		NIST
Ip	1272.00		NIST
Ip	1272.00		NIST
Ip	1242.00		NIST
Ip	1244.00		NIST
Ip	1272.00		NIST
Ip	1258.00		NIST
Ip	Outlier 1205.00		NIST
Ip	1242.00		NIST
Ip	1258.00		NIST
Ip	1278.00		NIST
Ip	1258.00		NIST
Ip	1258.00		NIST
Ip	1270.00		NIST
Ip	1270.00		NIST
Ip	Outlier 1300.00		NIST
Ip	1225.00		NIST
Ip	1259.00		NIST
Ip	1264.00		NIST
Ip	1244.00		NIST
Ip	1255.00		NIST
Ip	1251.00		NIST
Ip	1256.00		NIST
Ip	1256.00		NIST
Ip	1245.00		NIST
Ip	1284.70		NIST
Ip	1281.90		NIST
Ip	1224.00		NIST
Ip	1253.00		NIST
Ip	1262.00		NIST
Ip	Outlier 1291.00		NIST
Ip	1249.00		NIST
Ip	1251.00		NIST
Ip	1264.00		NIST
Ip	1251.00		NIST
Ip	1235.00		NIST
Ip	1244.00		NIST
Ip	1287.00		NIST
Ip	1262.00		NIST
Ip	1247.00		NIST
Ip	1277.00		NIST
Ip	1280.00		NIST
Ip	1236.00		NIST
Ip	1236.00		NIST
Ip	1244.00		NIST
Ip	1252.00		NIST
Ip	1253.00		NIST
Ip	1273.00		NIST
Ip	1259.00		NIST
Ip	1250.00		NIST
Ip	1252.00		NIST
Ip	1260.00		NIST
Ip	1254.00		NIST
Ip	1252.00		NIST
Ip	1242.00		NIST
Ip	1264.00		NIST
Ip	1248.00		NIST
Ip	1250.00		NIST
Ip	1240.00		NIST
Ip	1235.00		NIST
Ip	1236.00		NIST
Ip	1251.00		NIST
Ip	1266.00		NIST
Ip	1252.00		NIST
Ip	1266.00		NIST
Ip	1236.00		NIST
Ip	1264.00		NIST
Ip	1255.00		NIST
Ip	1265.00		NIST
Ip	1230.00		NIST
Ip	1249.00		NIST
Ip	1248.00		NIST
Ip	1251.00		NIST
Ip	1257.00		NIST
Ip	1253.00		NIST
Ip	1256.00		NIST
Ip	1252.00		NIST
Ip	1251.00		NIST
Ip	1224.00		NIST
Ip	1251.00		NIST
Ip	1287.00		NIST
Ip	1280.00		NIST
Ip	1260.00		NIST
Ip	1248.00		NIST
Ip	1261.00		NIST
Ip	1272.00		NIST
Ip	Outlier 1205.00		NIST
Ip	1258.00		NIST
Ip	1259.00		NIST
Ip	1255.00		NIST
Ip	1284.70		NIST
Tboil	[436.00; 441.00]	K
Tboil	440.70	K	NIST
Tboil	436.00 ± 10.00	K	NIST
Tboil	441.00 ± 8.00	K	NIST
Tboil	438.00 ± 3.00	K	NIST
Tboil	439.00 ± 2.00	K	NIST
Tboil	439.70 ± 4.00	K	NIST
Tc	[627.70; 627.70]	K
Tc	627.70	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	627.70 ± 0.20	K	NIST
Tfus	250.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.497	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.12; 421.08]	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			2.97500e+00
Coefficient B			7.35840e-01
Coefficient C			-3.92700e-04
Coefficient D			7.49600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.12	J/mol×K	273.00	Calculated Property
Cp,gas	217.47	J/mol×K	353.78	Calculated Property
Cp,gas	254.73	J/mol×K	434.56	Calculated Property
Cp,gas	288.15	J/mol×K	515.33	Calculated Property
Cp,gas	317.95	J/mol×K	596.11	Calculated Property
Cp,gas	344.38	J/mol×K	676.89	Calculated Property
Cp,gas	367.67	J/mol×K	757.67	Calculated Property
Cp,gas	388.05	J/mol×K	838.44	Calculated Property
Cp,gas	405.78	J/mol×K	919.22	Calculated Property
Cp,gas	421.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027537; 0.0002887]	Pa×s	[250.15; 439.39]	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			-1.11313e+01
Coefficient B			1.30991e+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.			250.15
Temperature range, max.			439.39
η	0.0027537	Pa×s	250.15	Calculated Property
η	0.0018348	Pa×s	271.18	Calculated Property
η	0.0012961	Pa×s	292.20	Calculated Property
η	0.0009593	Pa×s	313.23	Calculated Property
η	0.0007374	Pa×s	334.26	Calculated Property
η	0.0005847	Pa×s	355.28	Calculated Property
η	0.0004759	Pa×s	376.31	Calculated Property
η	0.0003958	Pa×s	397.34	Calculated Property
η	0.0003354	Pa×s	418.36	Calculated Property
η	0.0002887	Pa×s	439.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[330.02; 465.30]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52035e+01
Coefficient B			-3.97315e+03
Coefficient C			-6.36510e+01
Temperature range, min.			330.02
Temperature range, max.			465.30
Pvap	1.33	kPa	330.02	Calculated Property
Pvap	2.96	kPa	345.05	Calculated Property
Pvap	6.05	kPa	360.08	Calculated Property
Pvap	11.55	kPa	375.11	Calculated Property
Pvap	20.79	kPa	390.14	Calculated Property
Pvap	35.52	kPa	405.18	Calculated Property
Pvap	58.00	kPa	420.21	Calculated Property
Pvap	91.03	kPa	435.24	Calculated Property
Pvap	137.94	kPa	450.27	Calculated Property
Pvap	202.64	kPa	465.30	Calculated Property

Similar Compounds

Find more compounds similar to 3-Octanone.

Mixtures

• 3-Octanone + Dodecane
• 3-Octanone + Tetradecane
• Hexadecane + 3-Octanone

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Excess Molar Enthalpies of Binary Systems of 2-Octanone or 3-Octanone with Dodecane, Tetradecane, or Hexadecane at 298.15 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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