Chemical Properties of 3-Heptanone (CAS 106-35-4)

InChI

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

InChI Key

NGAZZOYFWWSOGK-UHFFFAOYSA-N

Formula

C7H14O

SMILES

CCCCC(=O)CC

Molecular Weight¹

114.19

CAS

106-35-4

Other Names

• 3-Oxoheptane
• Aethylbutylketon
• Butyl ethyl ketone
• ETHYLBUTYLCETONE
• Eptan-3-one
• Ethyl butyl ketone
• Ethyl n-butyl ketone
• Ethylbutylketon
• Etilbutilchetone
• HEPTAN-3-ONE
• Heptan-3-on
• NSC 8448
• n-Butyl ethyl ketone
• n-C4H9COC2H5
• n-Heptan-3-one

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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
ΔfG°	-120.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-300.39	kJ/mol	Joback Calculated Property
ΔfusH°	15.49	kJ/mol	Joback Calculated Property
ΔvapH°	37.92	kJ/mol	Joback Calculated Property
IE	[9.02; 9.26]	eV
IE	9.15 ± 0.09	eV	NIST
IE	9.18	eV	NIST
IE	9.26	eV	NIST
IE	9.02 ± 0.02	eV	NIST
IE	9.15 ± 0.02	eV	NIST
log10WS	-2.03		Crippen Calculated Property
logPoct/wat	2.156		Crippen Calculated Property
McVol	111.060	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
Pc	2995.87	kPa	Joback Calculated Property
ρc	263.77 ± 3.43	kg/m3	NIST
Inp	[847.00; 899.00]
Inp	865.80		NIST
Inp	867.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	867.00		NIST
Inp	866.20		NIST
Inp	866.50		NIST
Inp	887.50		NIST
Inp	887.40		NIST
Inp	852.00		NIST
Inp	863.00		NIST
Inp	847.00		NIST
Inp	847.00		NIST
Inp	852.00		NIST
Inp	887.00		NIST
Inp	885.00		NIST
Inp	884.10		NIST
Inp	895.00		NIST
Inp	894.00		NIST
Inp	859.00		NIST
Inp	888.00		NIST
Inp	896.00		NIST
Inp	865.00		NIST
Inp	886.00		NIST
Inp	889.00		NIST
Inp	871.00		NIST
Inp	886.00		NIST
Inp	886.00		NIST
Inp	887.00		NIST
Inp	869.42		NIST
Inp	888.00		NIST
Inp	865.00		NIST
Inp	890.00		NIST
Inp	869.00		NIST
Inp	860.00		NIST
Inp	862.00		NIST
Inp	890.00		NIST
Inp	847.00		NIST
Inp	866.00		NIST
Inp	888.00		NIST
Inp	868.00		NIST
Inp	860.00		NIST
Inp	889.00		NIST
Inp	889.00		NIST
Inp	865.00		NIST
Inp	888.00		NIST
Inp	869.00		NIST
Inp	884.00		NIST
Inp	865.00		NIST
Inp	880.00		NIST
Inp	899.00		NIST
Inp	866.00		NIST
Inp	869.00		NIST
Inp	861.00		NIST
Inp	869.00		NIST
Inp	866.00		NIST
Inp	887.00		NIST
Inp	886.00		NIST
Inp	869.00		NIST
Inp	894.00		NIST
Inp	865.00		NIST
Inp	890.00		NIST
Inp	860.00		NIST
Inp	866.00		NIST
Inp	865.80		NIST
Inp	866.20		NIST
Inp	863.00		NIST
I	[1124.00; 1185.00]
I	1185.00		NIST
I	1167.20		NIST
I	1173.20		NIST
I	1179.90		NIST
I	1141.00		NIST
I	1148.00		NIST
I	1141.00		NIST
I	1163.00		NIST
I	1134.00		NIST
I	1171.00		NIST
I	1160.00		NIST
I	1131.00		NIST
I	1161.00		NIST
I	1163.00		NIST
I	1157.00		NIST
I	1155.00		NIST
I	1162.00		NIST
I	1167.00		NIST
I	1155.00		NIST
I	Outlier 1124.00		NIST
I	1141.00		NIST
I	1171.00		NIST
I	1167.00		NIST
I	1161.00		NIST
I	1160.00		NIST
I	1185.00		NIST
Tboil	[414.15; 422.65]	K
Tboil	420.70	K	NIST
Tboil	420.45	K	NIST
Tboil	418.65 ± 3.00	K	NIST
Tboil	420.80 ± 0.60	K	NIST
Tboil	420.95 ± 1.00	K	NIST
Tboil	420.75 ± 0.50	K	NIST
Tboil	420.55 ± 0.50	K	NIST
Tboil	418.65 ± 3.00	K	NIST
Tboil	418.90 ± 3.00	K	NIST
Tboil	420.15 ± 3.00	K	NIST
Tboil	416.65 ± 3.00	K	NIST
Tboil	Outlier 414.15 ± 2.00	K	NIST
Tboil	420.20 ± 0.50	K	NIST
Tboil	420.65 ± 4.00	K	NIST
Tboil	422.65 ± 5.00	K	NIST
Tc	606.60 ± 0.25	K	NIST
Tfus	420.45	K	NIST
Vc	0.433	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.46; 277.17]	J/mol×K	[413.43; 590.00]
Cp,gas	215.46	J/mol×K	413.43	Joback Calculated Property
Cp,gas	226.81	J/mol×K	442.86	Joback Calculated Property
Cp,gas	237.73	J/mol×K	472.29	Joback Calculated Property
Cp,gas	248.21	J/mol×K	501.71	Joback Calculated Property
Cp,gas	258.27	J/mol×K	531.14	Joback Calculated Property
Cp,gas	267.92	J/mol×K	560.57	Joback Calculated Property
Cp,gas	277.17	J/mol×K	590.00	Joback Calculated Property
η	[0.0003013; 0.0041439]	Pa×s	[218.58; 413.43]
η	0.0041439	Pa×s	218.58	Joback Calculated Property
η	0.0020181	Pa×s	251.05	Joback Calculated Property
η	0.0011589	Pa×s	283.53	Joback Calculated Property
η	0.0007459	Pa×s	316.00	Joback Calculated Property
η	0.0005212	Pa×s	348.48	Joback Calculated Property
η	0.0003871	Pa×s	380.95	Joback Calculated Property
η	0.0003013	Pa×s	413.43	Joback Calculated Property
ΔfusH	17.53	kJ/mol	236.00	NIST
Pvap	[11.05; 90.50]	kPa	[354.82; 416.50]
Pvap	11.05	kPa	354.82	Vapor L...
Pvap	12.93	kPa	358.58	Vapor L...
Pvap	15.51	kPa	363.03	Vapor L...
Pvap	18.75	kPa	367.95	Vapor L...
Pvap	23.27	kPa	373.60	Vapor L...
Pvap	27.11	kPa	377.99	Vapor L...
Pvap	32.58	kPa	383.09	Vapor L...
Pvap	40.00	kPa	388.11	Vapor L...
Pvap	40.00	kPa	388.36	Vapor L...
Pvap	39.13	kPa	388.62	Vapor L...
Pvap	40.00	kPa	388.67	Vapor L...
Pvap	45.12	kPa	393.02	Vapor L...
Pvap	54.02	kPa	398.84	Vapor L...
Pvap	64.03	kPa	404.44	Vapor L...
Pvap	74.50	kPa	409.63	Vapor L...
Pvap	82.00	kPa	412.95	Vapor L...
Pvap	90.50	kPa	416.50	Vapor L...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[313.94; 445.72]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50665e+01
Coefficient B			-3.78159e+03
Coefficient C			-5.80630e+01
Temperature range, min.			313.94
Temperature range, max.			445.72
Pvap	1.33	kPa	313.94	Calculated Property
Pvap	2.97	kPa	328.58	Calculated Property
Pvap	6.08	kPa	343.22	Calculated Property
Pvap	11.62	kPa	357.87	Calculated Property
Pvap	20.91	kPa	372.51	Calculated Property
Pvap	35.71	kPa	387.15	Calculated Property
Pvap	58.26	kPa	401.79	Calculated Property
Pvap	91.32	kPa	416.44	Calculated Property
Pvap	138.19	kPa	431.08	Calculated Property
Pvap	202.66	kPa	445.72	Calculated Property
Pvap	[10.79; 63.73]	kPa	[354.15; 404.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.40676e+01
Coefficient B			-8.19745e+03
Coefficient C			-1.01131e+01
Coefficient D			6.53118e-06
Temperature range, min.			354.15
Temperature range, max.			404.15
Pvap	10.79	kPa	354.15	Calculated Property
Pvap	13.53	kPa	359.71	Calculated Property
Pvap	16.83	kPa	365.26	Calculated Property
Pvap	20.76	kPa	370.82	Calculated Property
Pvap	25.44	kPa	376.37	Calculated Property
Pvap	30.95	kPa	381.93	Calculated Property
Pvap	37.41	kPa	387.48	Calculated Property
Pvap	44.94	kPa	393.04	Calculated Property
Pvap	53.67	kPa	398.59	Calculated Property
Pvap	63.73	kPa	404.15	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptanone.

Mixtures

• 3-Heptanone + Octane
• 3-Heptanone + Nonane
• 3-Heptanone + Decane
• 3-Heptanone + Water
• 3-Heptanone + Phenol + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Measurements and correlation of liquid-liquid equilibrium data for the ternary (3-heptanone + phenol + water) system
• Experimental Determination and Modeling of Liquid-Liquid Equilibrium for Ternary Mixtures of Ethylene Glycol + 1,2-Butanediol + 3-Heptanone or Anisole
• Vapor Liquid Equilibria Measurements for the Nine n-Alkane/Ketone Pairs Comprising 2-, 3-, and 4-Heptanone with n-Octane, n-Nonane, and n-Decane
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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