Chemical Properties of 2,5-Hexanedione (CAS 110-13-4)

InChI

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

InChI Key

OJVAMHKKJGICOG-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CC(=O)CCC(C)=O

Molecular Weight¹

114.14

CAS

110-13-4

Other Names

• «alpha»,«beta»-Diacetylethane
• Acetonyl acetone
• Diacetonyl
• 1,2-Diacetylethane
• 2,5-Hexadione
• Hexane-2,5-dione
• Hexanedione-(2,5)
• Acetone, acetonyl-
• HDO
• 2,5-Diketohexane
• CH3COCH2CH2COCH3
• 2,5-Dioxohexane
• NSC 7621

• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• I : 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
PAff	892.00	kJ/mol	NIST
BasG	851.80	kJ/mol	NIST
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	[135.50; 932.00]
Inp	906.00		NIST
Inp	920.00		NIST
Inp	931.00		NIST
Inp	932.00		NIST
Inp	925.00		NIST
Inp	888.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	906.00		NIST
Inp	894.00		NIST
Inp	890.00		NIST
Inp	890.00		NIST
Inp	894.00		NIST
Inp	894.00		NIST
Inp	Outlier 135.50		NIST
I	[1485.00; 1515.00]
I	1485.00		NIST
I	1515.00		NIST
I	1505.00		NIST
I	1500.00		NIST
I	1500.00		NIST
Tboil	[463.40; 467.15]	K
Tboil	467.15 ± 2.00	K	NIST
Tboil	467.15 ± 3.00	K	NIST
Tboil	463.40 ± 1.00	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
ΔvapH	50.10	kJ/mol	430.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2,5-Hexanedione.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.