Chemical Properties of 13-Hexyloxacyclotridec-10-en-2-one (CAS 127062-51-5)

InChI

InChI=1S/C18H32O2/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(19)20-17/h9,12,17H,2-8,10-11,13-16H2,1H3/b12-9+

InChI Key

MLZOTJKUDBBLDQ-FMIVXFBMSA-N

Formula

C18H32O2

SMILES

CCCCCCC1CC=CCCCCCCCC(=O)O1

Molecular Weight¹

280.45

CAS

127062-51-5

Other Names

• (E)-13-Hexyloxacyclotridec-10-en-2-one

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-616.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.30	kJ/mol	Joback Calculated Property
ΔvapH°	96.90	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.559		Crippen Calculated Property
McVol	256.760	ml/mol	McGowan Calculated Property
Inp	[2071.20; 2071.20]
Inp	2071.20		NIST
Inp	2071.20		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[334.61; 918.75]	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			-7.14950e+01
Coefficient B			1.67712e+00
Coefficient C			-6.97080e-04
Coefficient D			1.02000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.61	J/mol×K	273.00	Calculated Property
Cp,gas	435.04	J/mol×K	353.78	Calculated Property
Cp,gas	526.51	J/mol×K	434.56	Calculated Property
Cp,gas	609.05	J/mol×K	515.33	Calculated Property
Cp,gas	682.71	J/mol×K	596.11	Calculated Property
Cp,gas	747.51	J/mol×K	676.89	Calculated Property
Cp,gas	803.47	J/mol×K	757.67	Calculated Property
Cp,gas	850.65	J/mol×K	838.44	Calculated Property
Cp,gas	889.06	J/mol×K	919.22	Calculated Property
Cp,gas	918.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0063514; 0.0000312]	Pa×s	[325.49; 645.51]	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			-1.57826e+01
Coefficient B			3.49040e+03
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.			325.49
Temperature range, max.			645.51
η	0.0063514	Pa×s	325.49	Calculated Property
η	0.0022091	Pa×s	361.05	Calculated Property
η	0.0009285	Pa×s	396.61	Calculated Property
η	0.0004501	Pa×s	432.16	Calculated Property
η	0.0002436	Pa×s	467.72	Calculated Property
η	0.0001438	Pa×s	503.28	Calculated Property
η	0.0000910	Pa×s	538.84	Calculated Property
η	0.0000609	Pa×s	574.39	Calculated Property
η	0.0000427	Pa×s	609.95	Calculated Property
η	0.0000312	Pa×s	645.51	Calculated Property

Similar Compounds

Find more compounds similar to 13-Hexyloxacyclotridec-10-en-2-one.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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