Chemical Properties of 3,4-Hexanedione (CAS 4437-51-8)

InChI

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

InChI Key

KVFQMAZOBTXCAZ-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CCC(=O)C(=O)CC

Molecular Weight¹

114.14

CAS

4437-51-8

Other Names

• 3,4-Hexandione
• Bipropionyl
• hexane-3,4-dione

• 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).
• 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 : 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°	-258.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-392.33	kJ/mol	Joback Calculated Property
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	42.44	kJ/mol	Joback Calculated Property
log10WS	-0.89		Crippen 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	[773.00; 816.00]
Inp	773.40		NIST
Inp	816.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	804.00		NIST
Inp	777.00		NIST
Inp	801.00		NIST
Inp	800.00		NIST
Inp	773.00		NIST
Inp	777.00		NIST
Inp	804.00		NIST
Inp	801.00		NIST
I	[1123.00; 1183.00]
I	1135.00		NIST
I	1151.00		NIST
I	1157.00		NIST
I	1164.00		NIST
I	1164.00		NIST
I	1143.00		NIST
I	1143.00		NIST
I	1143.00		NIST
I	Outlier 1183.00		NIST
I	1140.00		NIST
I	1123.00		NIST
I	1151.00		NIST
I	1135.00		NIST
Tboil	[397.20; 403.20]	K
Tboil	397.20	K	NIST
Tboil	403.20	K	NIST
Tc	634.10	K	Joback Calculated Property
Tfus	257.24	K	Joback Calculated Property
Vc	0.384	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[193.61; 244.62]	J/mol×K	[444.42; 634.10]
Cp,gas	193.61	J/mol×K	444.42	Joback Calculated Property
Cp,gas	203.11	J/mol×K	476.03	Joback Calculated Property
Cp,gas	212.20	J/mol×K	507.65	Joback Calculated Property
Cp,gas	220.89	J/mol×K	539.26	Joback Calculated Property
Cp,gas	229.18	J/mol×K	570.87	Joback Calculated Property
Cp,gas	237.09	J/mol×K	602.49	Joback Calculated Property
Cp,gas	244.62	J/mol×K	634.10	Joback Calculated Property
η	[0.0003624; 0.0034020]	Pa×s	[257.24; 444.42]
η	0.0034020	Pa×s	257.24	Joback Calculated Property
η	0.0019141	Pa×s	288.44	Joback Calculated Property
η	0.0012049	Pa×s	319.63	Joback Calculated Property
η	0.0008236	Pa×s	350.83	Joback Calculated Property
η	0.0005990	Pa×s	382.03	Joback Calculated Property
η	0.0004571	Pa×s	413.22	Joback Calculated Property
η	0.0003624	Pa×s	444.42	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[299.52; 420.51]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55380e+01
Coefficient B			-3.75609e+03
Coefficient C			-5.32260e+01
Temperature range, min.			299.52
Temperature range, max.			420.51
Pvap	1.33	kPa	299.52	Calculated Property
Pvap	2.94	kPa	312.96	Calculated Property
Pvap	5.98	kPa	326.41	Calculated Property
Pvap	11.40	kPa	339.85	Calculated Property
Pvap	20.50	kPa	353.29	Calculated Property
Pvap	35.07	kPa	366.74	Calculated Property
Pvap	57.39	kPa	380.18	Calculated Property
Pvap	90.34	kPa	393.62	Calculated Property
Pvap	137.39	kPa	407.07	Calculated Property
Pvap	202.62	kPa	420.51	Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Hexanedione.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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