Chemical Properties of 1,3-CYCLOPENTANEDIONE

InChI

InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

InChI Key

LOGSONSNCYTHPS-UHFFFAOYSA-N

Formula

C5H6O2

SMILES

O=C1CCC(=O)C1

Molecular Weight¹

98.10

Other Names

• 1,3-Cyclopentadione
• cyclopentane-1,3-dione

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• 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
ω	0.4131		Relay (1.0) Calculated Property
ΔfG°	-209.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-278.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	0.59	kJ/mol	Joback Calculated Property
ΔvapH°	44.85	kJ/mol	Relay (1.0) Calculated Property
IE	[9.46; 9.53]	eV
IE	9.46 ± 0.05	eV	NIST
IE	9.53	eV	NIST
log10WS	0.11		Relay (1.0) Calculated Property
logPoct/wat	0.308		Crippen Calculated Property
McVol	73.590	ml/mol	McGowan Calculated Property
Pc	4994.44	kPa	Joback Calculated Property
Tboil	452.91	K	Relay (1.0) Calculated Property
Tc	671.96	K	Relay (1.0) Calculated Property
Tfus	[423.00; 425.15]	K
Tfus	425.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	423.00 ± 3.00	K	NIST
Vc	0.255	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[88.80; 252.18]	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			4.78000e+00
Coefficient B			3.00400e-01
Coefficient C			5.70000e-05
Coefficient D			-1.10000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	88.80	J/mol×K	273.00	Calculated Property
Cp,gas	113.32	J/mol×K	353.78	Calculated Property
Cp,gas	137.06	J/mol×K	434.56	Calculated Property
Cp,gas	159.67	J/mol×K	515.33	Calculated Property
Cp,gas	180.81	J/mol×K	596.11	Calculated Property
Cp,gas	200.12	J/mol×K	676.89	Calculated Property
Cp,gas	217.26	J/mol×K	757.67	Calculated Property
Cp,gas	231.88	J/mol×K	838.44	Calculated Property
Cp,gas	243.64	J/mol×K	919.22	Calculated Property
Cp,gas	252.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-CYCLOPENTANEDIONE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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