Chemical Properties of 4-Heptanone (CAS 123-19-3)

InChI

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

InChI Key

HCFAJYNVAYBARA-UHFFFAOYSA-N

Formula

C7H14O

SMILES

CCCC(=O)CCC

Molecular Weight¹

114.19

CAS

123-19-3

Other Names

• (n-C3H7)2CO
• Butyrone
• Di-n-propyl ketone
• GBL
• Heptan-4-one
• NSC 8692
• Propyl ketone
• UN 2710
• dipropyl ketone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• 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).
• 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	0.4333		Relay (1.0) Calculated Property
PAff	845.00	kJ/mol	NIST
BasG	815.30	kJ/mol	NIST
ΔfG°	-120.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-298.30 ± 1.30	kJ/mol	NIST
ΔfusH°	15.48	kJ/mol	Joback Calculated Property
ΔvapH°	[46.20; 47.80]	kJ/mol
ΔvapH°	47.80	kJ/mol	NIST
ΔvapH°	46.20 ± 0.40	kJ/mol	NIST
ΔvapH°	46.70	kJ/mol	NIST
IE	[9.04; 9.84]	eV
IE	9.10 ± 0.04	eV	NIST
IE	9.04 ± 0.02	eV	NIST
IE	9.10 ± 0.01	eV	NIST
IE	9.15	eV	NIST
IE	Outlier 9.84	eV	NIST
IE	9.12 ± 0.03	eV	NIST
log10WS	[-1.30; -1.30]
log10WS	-1.30		Aq. Solubility Prediction
log10WS	-1.30		Estimated Solubility
logPoct/wat	2.156		Crippen Calculated Property
McVol	111.060	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	2		KDB
Pc	2995.87	kPa	Joback Calculated Property
ρc	262.63 ± 3.43	kg/m3	NIST
Inp	[817.00; 878.00]
Inp	853.40		NIST
Inp	855.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	854.00		NIST
Inp	859.00		NIST
Inp	860.00		NIST
Inp	859.00		NIST
Inp	859.00		NIST
Inp	Outlier 817.00		NIST
Inp	837.00		NIST
Inp	851.00		NIST
Inp	833.00		NIST
Inp	838.00		NIST
Inp	860.00		NIST
Inp	869.00		NIST
Inp	872.00		NIST
Inp	874.00		NIST
Inp	852.00		NIST
Inp	851.00		NIST
Inp	873.00		NIST
Inp	871.00		NIST
Inp	871.00		NIST
Inp	873.00		NIST
Inp	848.00		NIST
Inp	857.00		NIST
Inp	850.00		NIST
Inp	878.00		NIST
Inp	853.00		NIST
Inp	855.00		NIST
Inp	868.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	877.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Inp	853.40		NIST
Inp	859.00		NIST
Inp	837.00		NIST
I	[1118.00; 1170.00]
I	1157.10		NIST
I	1139.40		NIST
I	1145.00		NIST
I	1151.10		NIST
I	1120.80		NIST
I	1131.90		NIST
I	1135.50		NIST
I	1118.00		NIST
I	Outlier 1170.00		NIST
I	1131.00		NIST
I	1162.00		NIST
I	1139.00		NIST
I	1131.00		NIST
I	1131.00		NIST
I	1157.10		NIST
I	1131.90		NIST
Tboil	[413.15; 424.65]	K
Tboil	416.67	K	KDB
Tboil	417.20	K	NIST
Tboil	415.65 ± 3.00	K	NIST
Tboil	414.65 ± 5.00	K	NIST
Tboil	416.65 ± 1.00	K	NIST
Tboil	416.15 ± 2.00	K	NIST
Tboil	415.40 ± 1.50	K	NIST
Tboil	416.15 ± 3.00	K	NIST
Tboil	417.15 ± 0.50	K	NIST
Tboil	418.40 ± 1.00	K	NIST
Tboil	417.65 ± 1.00	K	NIST
Tboil	416.70 ± 1.00	K	NIST
Tboil	416.70 ± 0.50	K	NIST
Tboil	417.15 ± 1.00	K	NIST
Tboil	419.15 ± 2.00	K	NIST
Tboil	417.20 ± 0.50	K	NIST
Tboil	416.65 ± 2.00	K	NIST
Tboil	Outlier 424.65 ± 5.00	K	NIST
Tboil	419.15 ± 2.00	K	NIST
Tboil	417.23 ± 0.20	K	NIST
Tboil	416.05 ± 2.00	K	NIST
Tboil	414.15 ± 3.00	K	NIST
Tboil	415.65 ± 2.00	K	NIST
Tboil	417.40 ± 0.50	K	NIST
Tboil	417.25 ± 0.50	K	NIST
Tboil	417.15 ± 1.00	K	NIST
Tboil	418.15 ± 1.00	K	NIST
Tboil	416.67 ± 0.20	K	NIST
Tboil	416.65 ± 0.50	K	NIST
Tboil	416.65 ± 1.00	K	NIST
Tboil	413.15 ± 5.00	K	NIST
Tboil	413.15 ± 5.00	K	NIST
Tc	602.00 ± 0.20	K	NIST
Tfus	[240.60; 240.70]	K
Tfus	240.70 ± 0.50	K	NIST
Tfus	240.60 ± 0.20	K	NIST
Ttriple	241.77	K	Thermodynamics of binary mixtures of N-methyl-2-pyrrolidinone and ketone. Experimental results and modelling of the solid-liquid equilibrium and vapou-liquid equilibrium. The Modified UNIFAC (Do) model characterization
Vc	0.412	m3/kmol	Relay (1.0) 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	[16.16; 17.53]	kJ/mol	[236.00; 240.20]
ΔfusH	17.53	kJ/mol	236.00	NIST
ΔfusH	16.16	kJ/mol	240.20	NIST
ΔfusH	16.16	kJ/mol	240.20	NIST
ΔvapH	[40.70; 57.50]	kJ/mol	[303.00; 397.00]
ΔvapH	40.70	kJ/mol	303.00	NIST
ΔvapH	57.50	kJ/mol	356.50	NIST
ΔvapH	45.50	kJ/mol	397.00	NIST
Pvap	[14.54; 91.55]	kPa	[358.74; 413.43]
Pvap	14.54	kPa	358.74	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
Pvap	17.72	kPa	363.42	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
Pvap	22.69	kPa	370.01	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
Pvap	29.93	kPa	377.77	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
Pvap	36.63	kPa	383.70	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
Pvap	40.00	kPa	385.47	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
Pvap	40.00	kPa	385.50	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
Pvap	40.00	kPa	385.87	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
Pvap	43.17	kPa	388.63	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
Pvap	50.95	kPa	393.78	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
Pvap	59.15	kPa	398.38	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
Pvap	69.39	kPa	403.74	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
Pvap	78.55	kPa	407.98	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
Pvap	86.20	kPa	411.20	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
Pvap	91.55	kPa	413.43	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
n0	1.40680		293.15	Distribution of Butyric Acid between Water and Several Solvents

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[311.22; 442.69]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50215e+01
Coefficient B			-3.74392e+03
Coefficient C			-5.71180e+01
Temperature range, min.			311.22
Temperature range, max.			442.69
Pvap	1.33	kPa	311.22	Calculated Property
Pvap	2.97	kPa	325.83	Calculated Property
Pvap	6.09	kPa	340.44	Calculated Property
Pvap	11.64	kPa	355.04	Calculated Property
Pvap	20.95	kPa	369.65	Calculated Property
Pvap	35.77	kPa	384.26	Calculated Property
Pvap	58.34	kPa	398.87	Calculated Property
Pvap	91.41	kPa	413.47	Calculated Property
Pvap	138.26	kPa	428.08	Calculated Property
Pvap	202.65	kPa	442.69	Calculated Property
Pvap	[0.07; 67.42]	kPa	[267.15; 405.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.51465e+02
Coefficient B			-1.08461e+04
Coefficient C			-2.05602e+01
Coefficient D			1.80628e-05
Temperature range, min.			267.15
Temperature range, max.			405.15
Pvap	0.07	kPa	267.15	Calculated Property
Pvap	0.22	kPa	282.48	Calculated Property
Pvap	0.62	kPa	297.82	Calculated Property
Pvap	1.57	kPa	313.15	Calculated Property
Pvap	3.52	kPa	328.48	Calculated Property
Pvap	7.25	kPa	343.82	Calculated Property
Pvap	13.81	kPa	359.15	Calculated Property
Pvap	24.66	kPa	374.48	Calculated Property
Pvap	41.72	kPa	389.82	Calculated Property
Pvap	67.42	kPa	405.15	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanone.

Mixtures

• 4-Heptanone + 2-Pyrrolidinone, 1-methyl-
• 4-Heptanone + Octane
• 4-Heptanone + Nonane
• 4-Heptanone + Decane

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamics of binary mixtures of N-methyl-2-pyrrolidinone and ketone. Experimental results and modelling of the solid-liquid equilibrium and vapou-liquid equilibrium. The Modified UNIFAC (Do) model characterization
• (Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones
• Distribution of Butyric Acid between Water and Several Solvents
• 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
• Phase Equilibria of (1-Ethyl-3-methylimidazolium Ethylsulfate + Hydrocarbon, + Ketone, and + Ether) Binary Systems
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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