Chemical Properties of Oxacycloheptadecan-2-one (CAS 109-29-5)

InChI

InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2

InChI Key

LOKPJYNMYCVCRM-UHFFFAOYSA-N

Formula

C16H30O2

SMILES

O=C1CCCCCCCCCCCCCCCO1

Molecular Weight¹

254.41

CAS

109-29-5

Other Names

• Cyclohexadecanolide
• Dihydroambrettolide
• Hexadecanoic acid, 16-hydroxy-, «omicron»-lactone
• Hexadecanolide
• Juniperic acid lactone
• 1,16-Hexadecanolide
• 16-Hexadecanolactone
• 16-Hexadecanolide
• 1,16-Hexadecanolactone
• 16-Hydroxyhexadecanoic acid lactone
• Hexadecano-16-lactone
• NSC 33546
• Oxa-2-cycloheptadecanone

• ω : Acentric Factor.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3536		Relay (1.0) Calculated Property
ΔfG°	-303.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-658.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.43	kJ/mol	Joback Calculated Property
ΔvapH°	85.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	5.005		Crippen Calculated Property
McVol	232.880	ml/mol	McGowan Calculated Property
Pc	1913.58	kPa	Joback Calculated Property
Inp	[1912.00; 1942.00]
Inp	1928.00		NIST
Inp	1912.00		NIST
Inp	1932.00		NIST
Inp	1933.00		NIST
Inp	1942.00		NIST
Inp	1912.00		NIST
I	[2334.00; 2367.00]
I	2334.00		NIST
I	2367.00		NIST
I	2334.00		NIST
I	2367.00		NIST
Tboil	677.91	K	Relay (1.0) Calculated Property
Tc	871.80	K	Relay (1.0) Calculated Property
Tfus	324.55	K	Relay (1.0) Calculated Property

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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[276.83; 847.32]	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			-1.03880e+02
Coefficient B			1.53120e+00
Coefficient C			-4.70800e-04
Coefficient D			-1.09200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.83	J/mol×K	273.00	Calculated Property
Cp,gas	374.06	J/mol×K	353.78	Calculated Property
Cp,gas	463.65	J/mol×K	434.56	Calculated Property
Cp,gas	545.22	J/mol×K	515.33	Calculated Property
Cp,gas	618.46	J/mol×K	596.11	Calculated Property
Cp,gas	682.99	J/mol×K	676.89	Calculated Property
Cp,gas	738.50	J/mol×K	757.67	Calculated Property
Cp,gas	784.61	J/mol×K	838.44	Calculated Property
Cp,gas	821.00	J/mol×K	919.22	Calculated Property
Cp,gas	847.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0403601; 0.0000082]	Pa×s	[292.35; 653.04]	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			-1.85990e+01
Coefficient B			4.49901e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			292.35
Temperature range, max.			653.04
η	0.0403601	Pa×s	292.35	Calculated Property
η	0.0063128	Pa×s	332.43	Calculated Property
η	0.0014718	Pa×s	372.50	Calculated Property
η	0.0004554	Pa×s	412.58	Calculated Property
η	0.0001734	Pa×s	452.66	Calculated Property
η	0.0000773	Pa×s	492.73	Calculated Property
η	0.0000389	Pa×s	532.81	Calculated Property
η	0.0000215	Pa×s	572.88	Calculated Property
η	0.0000129	Pa×s	612.96	Calculated Property
η	0.0000082	Pa×s	653.04	Calculated Property

Similar Compounds

Find more compounds similar to Oxacycloheptadecan-2-one.

Sources

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

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