Chemical Properties of 2H-Pyran-2-one, tetrahydro-6-methyl- (CAS 823-22-3)

InChI

InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3

InChI Key

RZTOWFMDBDPERY-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CC1CCCC(=O)O1

Molecular Weight¹

114.14

CAS

823-22-3

Other Names

• .delta.-caprolactone
• 2H-Pyran-2-one, 6-methyl, tetrahydro
• 5-Hexanolide
• 5-Hydroxyhexanoic acid lactone
• <«delta»>-Hexalactone
• Hexanoic acid, 5-hydroxy-, lactone
• Hexanoic acid, 5-hydroxy-, «delta»-lactone
• delta-Hexalactone
• tetrahydro-6-methyl-2H-pyran-2-one
• «delta»-Caprolactone
• «delta»-Hexalactone
• «delta»-Hexanolactone
• «delta»-Hexanolide
• «delta»-Methyl-«delta»-valerolactone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• 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
ΔfH°gas	-435.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.70	kJ/mol	Joback Calculated Property
ΔvapH°	[58.10; 60.90]	kJ/mol
ΔvapH°	58.10	kJ/mol	NIST
ΔvapH°	60.90 ± 0.10	kJ/mol	NIST
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-0.62		Relay (1.0) Calculated Property
logPoct/wat	1.102		Crippen Calculated Property
McVol	91.980	ml/mol	McGowan Calculated Property
Pc	3745.38	kPa	Joback Calculated Property
Inp	[1042.00; 1084.00]
Inp	1084.00		NIST
Inp	1084.00		NIST
Inp	1049.00		NIST
Inp	1042.00		NIST
Inp	1056.00		NIST
Inp	1056.00		NIST
Inp	1084.00		NIST
I	[1751.00; 1830.00]
I	1818.00		NIST
I	Outlier 1751.00		NIST
I	1770.00		NIST
I	1789.00		NIST
I	1787.00		NIST
I	1830.00		NIST
I	1798.00		NIST
I	1816.00		NIST
I	1772.00		NIST
I	1786.00		NIST
I	1792.00		NIST
I	1818.00		NIST
I	1818.00		NIST
I	1789.00		NIST
I	1772.00		NIST
I	1792.00		NIST
Tboil	498.82	K	Relay (1.0) Calculated Property
Tc	674.81	K	Relay (1.0) Calculated Property
Tfus	212.79	K	Relay (1.0) Calculated Property
Vc	0.338	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[3.58e-03; 0.56]	kPa	[283.10; 353.10]
Pvap	5.00e-03	kPa	283.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	3.80e-03	kPa	283.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	3.58e-03	kPa	283.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	4.49e-03	kPa	285.30	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	5.52e-03	kPa	288.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	5.81e-03	kPa	288.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	5.57e-03	kPa	288.40	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	8.61e-03	kPa	293.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.01	kPa	293.20	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	8.93e-03	kPa	293.30	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.01	kPa	298.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.01	kPa	298.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.02	kPa	303.00	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.03	kPa	303.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.02	kPa	303.30	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.03	kPa	308.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.03	kPa	308.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.05	kPa	313.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.04	kPa	313.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.04	kPa	313.30	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.06	kPa	318.10	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.09	kPa	323.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.10	kPa	323.20	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.12	kPa	328.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.12	kPa	328.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.19	kPa	333.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.17	kPa	333.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.19	kPa	335.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.24	kPa	338.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.23	kPa	338.30	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.35	kPa	343.10	Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
Pvap	0.31	kPa	343.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.42	kPa	348.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.42	kPa	348.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.53	kPa	352.20	Vapour pressures and enthalpies of vaporization of a series of d-lactones
Pvap	0.56	kPa	353.10	Vapour pressures and enthalpies of vaporization of a series of d-lactones
ρl	[1023.51; 1053.81]	kg/m3	[288.15; 323.15]
ρl	1053.81	kg/m3	288.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1049.47	kg/m3	293.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1045.14	kg/m3	298.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1040.81	kg/m3	303.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1036.48	kg/m3	308.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1032.15	kg/m3	313.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1027.82	kg/m3	318.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
ρl	1023.51	kg/m3	323.15	Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.77; 318.50]	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			-3.25200e+01
Coefficient B			6.60320e-01
Coefficient C			-3.81800e-04
Coefficient D			7.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	120.77	J/mol×K	273.00	Calculated Property
Cp,gas	156.51	J/mol×K	353.78	Calculated Property
Cp,gas	188.28	J/mol×K	434.56	Calculated Property
Cp,gas	216.29	J/mol×K	515.33	Calculated Property
Cp,gas	240.79	J/mol×K	596.11	Calculated Property
Cp,gas	262.00	J/mol×K	676.89	Calculated Property
Cp,gas	280.14	J/mol×K	757.67	Calculated Property
Cp,gas	295.45	J/mol×K	838.44	Calculated Property
Cp,gas	308.16	J/mol×K	919.22	Calculated Property
Cp,gas	318.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030369; 0.0003319]	Pa×s	[214.13; 421.87]	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			-1.02925e+01
Coefficient B			9.62650e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			214.13
Temperature range, max.			421.87
η	0.0030369	Pa×s	214.13	Calculated Property
η	0.0019609	Pa×s	237.21	Calculated Property
η	0.0013682	Pa×s	260.29	Calculated Property
η	0.0010124	Pa×s	283.38	Calculated Property
η	0.0007838	Pa×s	306.46	Calculated Property
η	0.0006290	Pa×s	329.54	Calculated Property
η	0.0005195	Pa×s	352.62	Calculated Property
η	0.0004393	Pa×s	375.71	Calculated Property
η	0.0003788	Pa×s	398.79	Calculated Property
η	0.0003319	Pa×s	421.87	Calculated Property

Similar Compounds

Find more compounds similar to 2H-Pyran-2-one, tetrahydro-6-methyl-.

Mixtures

• 2H-Pyran-2-one, tetrahydro-6-methyl- + Carbon dioxide
• 2H-Pyran-2-one, tetrahydro-6-methyl- + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of a series of d-lactones
• Vapour pressure data of e-caprolactone, d-hexalactone, and c-caprolactone
• Phase behaviour of binary systems of lactones in carbon dioxide
• Thermal and Volumetric Properties of Five Lactones at Infinite Dilution in Water
• 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.