Chemical Properties of 2-Oxepanone (CAS 502-44-3)

InChI

InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

InChI Key

PAPBSGBWRJIAAV-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

O=C1CCCCCO1

Molecular Weight¹

114.14

CAS

502-44-3

Other Names

• .epsilon.-caprolactone
• 1,6-Hexanolide
• 1-Oxa-2-oxocycloheptane
• 2-Oxacycloheptanone
• 6-Caprolactone
• 6-Caprolactone monomer
• 6-Hexanalactone
• 6-Hydroxyhexan-6-olide
• 6-Hydroxyhexanoic acid lactone
• 6-hexanolactone
• 6-hexanolide
• E-caprolactone
• Epsilon-caprolactone
• Hexamethylene oxide, 2-oxo-
• Hexan-6-olide
• Hexanoic acid, 6-hydroxy-, lactone
• Hexanoic acid, 6-hydroxy-, «epsilon»-lactone
• Hexanoic acid, «epsilon»-lactone
• Placcel M
• caprolactone
• oxepan-2-one
• «epsilon»-Caprolactone
• «epsilon»-Caprolactone monomer
• «epsilon»-Kaprolakton

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fusH : Enthalpy of fusion at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3415		Relay (1.0) Calculated Property
ΔfG°	-266.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-458.00 ± 2.00	kJ/mol	NIST
ΔfusH°	8.53	kJ/mol	Joback Calculated Property
ΔvapH°	[62.00; 62.00]	kJ/mol
ΔvapH°	62.00 ± 1.00	kJ/mol	NIST
ΔvapH°	62.00	kJ/mol	NIST
ΔvapH°	62.00 ± 1.30	kJ/mol	NIST
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-0.59		Relay (1.0) Calculated Property
logPoct/wat	1.104		Crippen Calculated Property
McVol	91.980	ml/mol	McGowan Calculated Property
Pc	4026.13	kPa	Joback Calculated Property
S°liquid	[235.60; 235.70]	J/mol×K
S°liquid	235.70	J/mol×K	NIST
S°liquid	235.60	J/mol×K	NIST
Tboil	507.44	K	Relay (1.0) Calculated Property
Tc	733.28	K	Relay (1.0) Calculated Property
Tfus	263.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Ttriple	[271.83; 272.13]	K
Ttriple	272.13 ± 0.02	K	NIST
Ttriple	271.83 ± 0.02	K	NIST
Ttriple	272.13 ± 0.02	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[196.80; 196.80]	J/mol×K	[298.15; 298.15]
Cp,liquid	196.80	J/mol×K	298.15	NIST
Cp,liquid	196.80	J/mol×K	298.15	NIST
η	[0.0034203; 0.0048852]	Pa×s	[303.15; 318.15]
η	0.0048852	Pa×s	303.15	Volumetric and transport properties of binary liquid mixtures of N-methylacetamide with lactones at temperatures (303.15 to 318.15) K
η	0.0043237	Pa×s	308.15	Volumetric and transport properties of binary liquid mixtures of N-methylacetamide with lactones at temperatures (303.15 to 318.15) K
η	0.0038182	Pa×s	313.15	Volumetric and transport properties of binary liquid mixtures of N-methylacetamide with lactones at temperatures (303.15 to 318.15) K
η	0.0034203	Pa×s	318.15	Volumetric and transport properties of binary liquid mixtures of N-methylacetamide with lactones at temperatures (303.15 to 318.15) K
ΔfusH	[13.82; 13.82]	kJ/mol	[271.83; 272.13]
ΔfusH	13.82	kJ/mol	271.83	NIST
ΔfusH	13.82	kJ/mol	272.00	NIST
ΔfusH	13.82	kJ/mol	272.13	NIST
ΔfusH	13.82	kJ/mol	272.13	NIST
ΔvapH	54.00 ± 0.20	kJ/mol	415.50	NIST
Pvap	[0.04; 0.77]	kPa	[283.20; 343.20]
Pvap	0.04	kPa	283.20	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.08	kPa	292.90	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.13	kPa	302.90	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.21	kPa	313.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.34	kPa	323.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.52	kPa	333.20	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.77	kPa	343.20	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
ΔfusS	[50.90; 50.90]	J/mol×K	[271.83; 272.13]
ΔfusS	50.90	J/mol×K	271.83	NIST
ΔfusS	50.90	J/mol×K	272.13	NIST
ΔfusS	50.90	J/mol×K	272.13	NIST
csound,fluid	[1454.52; 1567.76]	m/s	[293.15; 323.15]
csound,fluid	1567.76	m/s	293.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1548.28	m/s	298.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1528.99	m/s	303.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1509.98	m/s	308.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1491.20	m/s	313.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1472.68	m/s	318.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
csound,fluid	1454.52	m/s	323.15	A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.61; 313.62]	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			-4.35800e+01
Coefficient B			6.77200e-01
Coefficient C			-3.90800e-04
Coefficient D			7.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.61	J/mol×K	273.00	Calculated Property
Cp,gas	150.22	J/mol×K	353.78	Calculated Property
Cp,gas	182.71	J/mol×K	434.56	Calculated Property
Cp,gas	211.31	J/mol×K	515.33	Calculated Property
Cp,gas	236.23	J/mol×K	596.11	Calculated Property
Cp,gas	257.71	J/mol×K	676.89	Calculated Property
Cp,gas	275.96	J/mol×K	757.67	Calculated Property
Cp,gas	291.22	J/mol×K	838.44	Calculated Property
Cp,gas	303.69	J/mol×K	919.22	Calculated Property
Cp,gas	313.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[373.73; 436.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			3.47420e+01
Coefficient B			-1.27202e+04
Coefficient C			-4.53800e+00
Temperature range, min.			373.73
Temperature range, max.			436.75
Pvap	1.33	kPa	373.73	Calculated Property
Pvap	2.53	kPa	380.73	Calculated Property
Pvap	4.70	kPa	387.73	Calculated Property
Pvap	8.52	kPa	394.74	Calculated Property
Pvap	15.14	kPa	401.74	Calculated Property
Pvap	26.36	kPa	408.74	Calculated Property
Pvap	45.06	kPa	415.74	Calculated Property
Pvap	75.63	kPa	422.75	Calculated Property
Pvap	124.80	kPa	429.75	Calculated Property
Pvap	202.63	kPa	436.75	Calculated Property

Similar Compounds

Find more compounds similar to 2-Oxepanone.

Mixtures

• Carbon dioxide + 2-Oxepanone
• 2-Oxepanone + Acetamide, N-methyl-
• Hexanedioic acid + 2-Oxepanone + Acetic acid
• Hexanedioic acid + 2-Oxepanone + Cyclohexanone
• Hexanedioic acid + 2-Oxepanone
• Carbon dioxide + Methylene chloride + 2-Oxepanone
• Butanedioic acid + 2-Oxepanone + Acetic acid
• 2-Oxepanone + Acetic acid + Pentanedioic acid
• Butanedioic acid + 2-Oxepanone + Cyclohexanone
• 2-Oxepanone + Cyclohexanone + Pentanedioic acid
• Butanedioic acid + 2-Oxepanone
• 2-Oxepanone + Pentanedioic acid

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
• Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
• Volumetric and transport properties of binary liquid mixtures of N-methylacetamide with lactones at temperatures (303.15 to 318.15) K
• Phase behaviour of binary systems of lactones in carbon dioxide
• A comparative study on the interactions of [bmim][NTf2] ionic liquid with selected four- to seven-membered-ring lactones
• Measurement and Correlation for Solubilities of Adipic Acid in Acetic Acid + e-Caprolactone Mixtures and Cyclohexanone + e-Caprolactone Mixtures
• Measurement and Correlation for Solubilities of Succinic Acid and Glutaric Acid in e-Caprolactone + Acetic Acid Mixtures and e-Caprolactone + Cyclohexanone Mixtures
• High Pressure Phase Equilibrium Data for the Ternary System Containing Carbon Dioxide, Dichloromethane, and epsilon-Caprolactone
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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