Chemical Properties of 2,4-Hexanedione (CAS 3002-24-2)

InChI

InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3

InChI Key

NDOGLIPWGGRQCO-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CCC(=O)CC(C)=O

Molecular Weight¹

114.14

CAS

3002-24-2

Other Names

• Acetone, propionyl-
• Hexane-2,4-dione
• Propionylacetone

• 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_fH°_liquid : Liquid phase 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).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4268		Relay (1.0) Calculated Property
ΔcH°liquid	-3281.00 ± 6.30	kJ/mol	NIST
ΔfG°	-258.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-439.70	kJ/mol	NIST
ΔfH°liquid	-505.00 ± 3.00	kJ/mol	NIST
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	23.00 ± 0.30	kJ/mol	NIST
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-0.42		Relay (1.0) Calculated Property
logPoct/wat	0.945		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
Pc	3594.25	kPa	Joback Calculated Property
Inp	[862.00; 900.00]
Inp	888.20		NIST
Inp	892.19		NIST
Inp	895.93		NIST
Inp	900.00		NIST
Inp	880.00		NIST
Inp	885.00		NIST
Inp	Outlier 862.00		NIST
Inp	888.20		NIST
Inp	885.00		NIST
Ip	1209.00		NIST
Tboil	431.20	K	NIST
Tc	629.97	K	Relay (1.0) Calculated Property
Tfus	288.15	K	Relay (1.0) Calculated Property
Vc	0.365	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.61; 306.91]	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			1.21520e+01
Coefficient B			5.17840e-01
Coefficient C			-2.65200e-04
Coefficient D			4.21200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.61	J/mol×K	273.00	Calculated Property
Cp,gas	164.03	J/mol×K	353.78	Calculated Property
Cp,gas	190.56	J/mol×K	434.56	Calculated Property
Cp,gas	214.35	J/mol×K	515.33	Calculated Property
Cp,gas	235.53	J/mol×K	596.11	Calculated Property
Cp,gas	254.23	J/mol×K	676.89	Calculated Property
Cp,gas	270.58	J/mol×K	757.67	Calculated Property
Cp,gas	284.73	J/mol×K	838.44	Calculated Property
Cp,gas	296.79	J/mol×K	919.22	Calculated Property
Cp,gas	306.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034020; 0.0003632]	Pa×s	[257.24; 444.07]	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			-1.10005e+01
Coefficient B			1.36778e+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.			257.24
Temperature range, max.			444.07
η	0.0034020	Pa×s	257.24	Calculated Property
η	0.0022871	Pa×s	278.00	Calculated Property
η	0.0016249	Pa×s	298.76	Calculated Property
η	0.0012068	Pa×s	319.52	Calculated Property
η	0.0009294	Pa×s	340.28	Calculated Property
η	0.0007377	Pa×s	361.03	Calculated Property
η	0.0006003	Pa×s	381.79	Calculated Property
η	0.0004991	Pa×s	402.55	Calculated Property
η	0.0004225	Pa×s	423.31	Calculated Property
η	0.0003632	Pa×s	444.07	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[323.52; 457.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51538e+01
Coefficient B			-3.89425e+03
Coefficient C			-6.15660e+01
Temperature range, min.			323.52
Temperature range, max.			457.23
Pvap	1.33	kPa	323.52	Calculated Property
Pvap	2.96	kPa	338.38	Calculated Property
Pvap	6.06	kPa	353.23	Calculated Property
Pvap	11.58	kPa	368.09	Calculated Property
Pvap	20.83	kPa	382.95	Calculated Property
Pvap	35.58	kPa	397.80	Calculated Property
Pvap	58.09	kPa	412.66	Calculated Property
Pvap	91.13	kPa	427.52	Calculated Property
Pvap	138.03	kPa	442.37	Calculated Property
Pvap	202.64	kPa	457.23	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Hexanedione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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