Chemical Properties of 5-Nonanone (CAS 502-56-7)

InChI

InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3

InChI Key

WSGCRAOTEDLMFQ-UHFFFAOYSA-N

Formula

C9H18O

SMILES

CCCCC(=O)CCCC

Molecular Weight¹

142.24

CAS

502-56-7

Other Names

• (n-C4H9)2CO
• 5-Oxononane
• Butyl ketone
• DI-N-BUTYL KETONE
• di-n-Butylketone
• dibutyl ketone
• nonan-5-one

• 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).
• I_np : Non-polar retention indices.
• I_p : 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).
• γ : Surface Tension (N/m).
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5140		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
PAff	853.70	kJ/mol	NIST
BasG	821.90	kJ/mol	NIST
ΔcH°liquid	-5715.80 ± 1.20	kJ/mol	NIST
ΔfG°	-104.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-344.90 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-398.20 ± 1.30	kJ/mol	NIST
ΔfusH°	20.66	kJ/mol	Joback Calculated Property
ΔvapH°	[40.20; 55.00]	kJ/mol
ΔvapH°	40.20	kJ/mol	NIST
ΔvapH°	54.90 ± 0.40	kJ/mol	NIST
ΔvapH°	55.00	kJ/mol	NIST
ΔvapH°	53.30 ± 0.08	kJ/mol	NIST
ΔvapH°	53.30 ± 0.10	kJ/mol	NIST
IE	[9.07; 9.71]	eV
IE	9.07	eV	NIST
IE	9.71	eV	NIST
log10WS	[-2.59; -2.58]
log10WS	-2.59		Aq. Solubility Prediction
log10WS	-2.58		Estimated Solubility
logPoct/wat	2.936		Crippen Calculated Property
McVol	139.240	ml/mol	McGowan Calculated Property
Pc	[2320.00; 2320.34]	kPa
Pc	2320.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Pc	2320.34	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ρc	254.61 ± 2.84	kg/m3	NIST
Inp	[1035.00; 1082.00]
Inp	1055.00		NIST
Inp	1051.00		NIST
Inp	1052.00		NIST
Inp	1054.00		NIST
Inp	1059.00		NIST
Inp	1059.00		NIST
Inp	1060.00		NIST
Inp	1060.00		NIST
Inp	1038.00		NIST
Inp	1052.00		NIST
Inp	Outlier 1035.00		NIST
Inp	1039.00		NIST
Inp	1073.00		NIST
Inp	1051.40		NIST
Inp	1075.30		NIST
Inp	1073.10		NIST
Inp	1074.50		NIST
Inp	1077.60		NIST
Inp	1076.20		NIST
Inp	1076.90		NIST
Inp	1051.00		NIST
Inp	1057.00		NIST
Inp	1064.00		NIST
Inp	1066.00		NIST
Inp	1070.00		NIST
Inp	1076.00		NIST
Inp	1082.00		NIST
Inp	1060.00		NIST
Inp	1073.00		NIST
Inp	1074.00		NIST
Inp	1053.00		NIST
Inp	1051.00		NIST
Inp	1058.00		NIST
Inp	1074.00		NIST
Inp	1051.00		NIST
Inp	1054.00		NIST
Inp	1074.00		NIST
Inp	1055.00		NIST
Inp	1059.00		NIST
Inp	Outlier 1035.00		NIST
Ip	[1309.90; 1360.00]
Ip	1353.90		NIST
Ip	1334.10		NIST
Ip	1340.60		NIST
Ip	1347.30		NIST
Ip	1309.90		NIST
Ip	1321.00		NIST
Ip	1325.60		NIST
Ip	1360.00		NIST
Ip	1360.00		NIST
Ip	1334.00		NIST
Ip	1330.00		NIST
Ip	1360.00		NIST
Ip	1325.00		NIST
Ip	1330.00		NIST
Ip	1353.90		NIST
Ip	1321.00		NIST
S°liquid	401.40	J/mol×K	NIST
Tboil	[455.00; 463.00]	K
Tboil	459.70	K	NIST
Tboil	461.60	K	NIST
Tboil	461.90 ± 4.00	K	NIST
Tboil	461.10 ± 1.00	K	NIST
Tboil	459.00 ± 7.00	K	NIST
Tboil	461.00 ± 6.00	K	NIST
Tboil	463.00 ± 7.00	K	NIST
Tboil	460.80 ± 0.30	K	NIST
Tboil	Outlier 455.00 ± 4.00	K	NIST
Tc	[640.00; 641.40]	K
Tc	641.40	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	640.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	641.40 ± 0.30	K	NIST
Tc	640.00 ± 4.00	K	NIST
Tfus	[223.15; 268.35]	K
Tfus	223.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	238.55	K	Aq. Solubility Prediction
Tfus	267.30 ± 1.50	K	NIST
Tfus	268.35 ± 1.50	K	NIST
Ttriple	[269.31; 269.31]	K
Ttriple	269.31 ± 0.05	K	NIST
Ttriple	269.31 ± 0.05	K	NIST
Vc	[0.560; 0.560]	m3/kmol
Vc	0.560	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Vc	0.560	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Zc	0.2440000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[303.00; 306.30]	J/mol×K	[298.15; 298.15]
Cp,liquid	306.30	J/mol×K	298.15	NIST
Cp,liquid	303.60	J/mol×K	298.15	NIST
Cp,liquid	303.00	J/mol×K	298.15	NIST
ΔfusH	[11.27; 24.94]	kJ/mol	[269.30; 451.80]
ΔfusH	24.94	kJ/mol	269.30	NIST
ΔfusH	11.27	kJ/mol	451.80	NIST
ΔfusH	11.27	kJ/mol	451.80	NIST
ΔvapH	[44.70; 49.70]	kJ/mol	[412.50; 464.50]
ΔvapH	49.70	kJ/mol	412.50	NIST
ΔvapH	44.70	kJ/mol	464.50	NIST
Pvap	[0.03; 0.96]	kPa	[283.83; 337.15]
Pvap	0.03	kPa	283.83	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.03	kPa	283.85	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.03	kPa	286.19	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.04	kPa	288.55	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.04	kPa	288.55	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.04	kPa	290.90	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.05	kPa	293.32	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.05	kPa	293.35	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.07	kPa	295.75	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.08	kPa	298.10	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.08	kPa	298.12	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.09	kPa	300.56	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.11	kPa	302.92	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.11	kPa	302.94	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.13	kPa	305.38	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.16	kPa	307.75	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.16	kPa	307.77	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.18	kPa	310.19	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.22	kPa	312.99	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.22	kPa	313.02	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.25	kPa	315.00	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.26	kPa	315.38	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.30	kPa	317.80	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.30	kPa	317.81	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.35	kPa	320.16	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.35	kPa	320.18	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.41	kPa	322.58	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.41	kPa	322.62	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.48	kPa	324.99	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.47	kPa	325.05	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.55	kPa	327.44	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.55	kPa	327.49	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.63	kPa	329.90	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.64	kPa	329.95	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.73	kPa	332.32	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.73	kPa	332.35	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.83	kPa	334.71	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.84	kPa	334.74	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.96	kPa	337.13	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
Pvap	0.95	kPa	337.15	Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
ΔfusS	[24.94; 92.59]	J/mol×K	[269.30; 451.80]
ΔfusS	92.59	J/mol×K	269.30	NIST
ΔfusS	24.94	J/mol×K	451.80	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.33; 472.67]	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			2.06600e+00
Coefficient B			8.30840e-01
Coefficient C			-4.47100e-04
Coefficient D			8.68600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.33	J/mol×K	273.00	Calculated Property
Cp,gas	243.89	J/mol×K	353.78	Calculated Property
Cp,gas	285.81	J/mol×K	434.56	Calculated Property
Cp,gas	323.38	J/mol×K	515.33	Calculated Property
Cp,gas	356.86	J/mol×K	596.11	Calculated Property
Cp,gas	386.54	J/mol×K	676.89	Calculated Property
Cp,gas	412.68	J/mol×K	757.67	Calculated Property
Cp,gas	435.57	J/mol×K	838.44	Calculated Property
Cp,gas	455.47	J/mol×K	919.22	Calculated Property
Cp,gas	472.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037154; 0.0003048]	Pa×s	[249.34; 448.49]	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			-1.12265e+01
Coefficient B			1.40407e+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.			249.34
Temperature range, max.			448.49
η	0.0037154	Pa×s	249.34	Calculated Property
η	0.0023478	Pa×s	271.47	Calculated Property
η	0.0015899	Pa×s	293.59	Calculated Property
η	0.0011371	Pa×s	315.72	Calculated Property
η	0.0008497	Pa×s	337.85	Calculated Property
η	0.0006582	Pa×s	359.98	Calculated Property
η	0.0005251	Pa×s	382.11	Calculated Property
η	0.0004294	Pa×s	404.23	Calculated Property
η	0.0003586	Pa×s	426.36	Calculated Property
η	0.0003048	Pa×s	448.49	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[346.78; 484.65]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54166e+01
Coefficient B			-4.19534e+03
Coefficient C			-6.94750e+01
Temperature range, min.			346.78
Temperature range, max.			484.65
Pvap	1.33	kPa	346.78	Calculated Property
Pvap	2.94	kPa	362.10	Calculated Property
Pvap	6.01	kPa	377.42	Calculated Property
Pvap	11.45	kPa	392.74	Calculated Property
Pvap	20.61	kPa	408.06	Calculated Property
Pvap	35.23	kPa	423.37	Calculated Property
Pvap	57.62	kPa	438.69	Calculated Property
Pvap	90.60	kPa	454.01	Calculated Property
Pvap	137.61	kPa	469.33	Calculated Property
Pvap	202.67	kPa	484.65	Calculated Property
Pvap	[0.01; 178.28]	kPa	[276.15; 485.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.69946e+02
Coefficient B			-1.28651e+04
Coefficient C			-2.29607e+01
Coefficient D			1.59500e-05
Coefficient E			0.00000e+00
Temperature range, min.			276.15
Temperature range, max.			485.15
Pvap	0.01	kPa	276.15	Calculated Property
Pvap	0.08	kPa	299.37	Calculated Property
Pvap	0.41	kPa	322.59	Calculated Property
Pvap	1.53	kPa	345.82	Calculated Property
Pvap	4.66	kPa	369.04	Calculated Property
Pvap	11.99	kPa	392.26	Calculated Property
Pvap	26.99	kPa	415.48	Calculated Property
Pvap	54.72	kPa	438.71	Calculated Property
Pvap	102.07	kPa	461.93	Calculated Property
Pvap	178.28	kPa	485.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[223.15; 460.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.53521e-02
Coefficient B			-9.75000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			223.15
Temperature range, max.			460.15
γ	0.03	N/m	223.15	Calculated Property
γ	0.03	N/m	249.48	Calculated Property
γ	0.03	N/m	275.82	Calculated Property
γ	0.03	N/m	302.15	Calculated Property
γ	0.02	N/m	328.48	Calculated Property
γ	0.02	N/m	354.82	Calculated Property
γ	0.02	N/m	381.15	Calculated Property
γ	0.02	N/m	407.48	Calculated Property
γ	0.01	N/m	433.82	Calculated Property
γ	0.01	N/m	460.15	Calculated Property

Similar Compounds

Find more compounds similar to 5-Nonanone.

Sources

• KDB Vapor Pressure Data
• 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.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Crippen Method
• Vapor pressures and vaporization enthalpies of 5-nonanone, linalool and 6-methyl-5-hepten-2-one. Data evaluation
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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