Chemical Properties of 2,5-Hexanedione

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

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

• 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_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).
• 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
ω	0.4650		Relay (1.0) Calculated Property
PAff	892.00	kJ/mol	NIST
BasG	851.80	kJ/mol	NIST
ΔfG°	-258.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-413.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	53.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	0.11		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	[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
Inp	918.00		NIST
Inp	890.00		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
I	1515.00		NIST
I	1485.00		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	621.20	K	Relay (1.0) Calculated Property
Tfus	285.14	K	Relay (1.0) Calculated Property
Vc	0.366	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

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
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

Similar Compounds

Find more compounds similar to 2,5-Hexanedione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.