Chemical Properties of Massoilactone (CAS 51154-96-2)

InChI

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3

InChI Key

NEDIAPMWNCQWNW-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

CCCCCC1CC=CC(=O)O1

Molecular Weight¹

168.23

CAS

51154-96-2

Other Names

• 2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (R)-
• (R)-(-)-Massoilactone
• Massoia lactone
• 6-Pentyl-5,6-dihydro-2H-pyran-2-one, (6R)-
• 5,6-Dihydro-6-pentyl-(2H)-pyran-2-one-, (R)
• Massoya lactone
• Cocolactone
• 5,6-Dihydro-6-pentyl-(2H)-pyran-2-one, massoi lactone
• 2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (6R)-
• 5-Pentylpent-2-en-5-olide
• 6-pentyl-5,6-dihydropyran-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.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-418.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.28	kJ/mol	Joback Calculated Property
ΔvapH°	77.61	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.438		Crippen Calculated Property
McVol	144.040	ml/mol	McGowan Calculated Property
Inp	[1433.00; 1483.00]
Inp	1433.00		NIST
Inp	1483.00		NIST
Inp	1483.00		NIST
Inp	1442.00		NIST
Inp	1446.00		NIST
Inp	1483.00		NIST
Ip	[2241.00; 2260.00]
Ip	2241.00		NIST
Ip	2247.00		NIST
Ip	2247.00		NIST
Ip	2255.00		NIST
Ip	2241.00		NIST
Ip	2260.00		NIST
Ip	2241.00		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	[199.15; 493.56]	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			-2.83760e+01
Coefficient B			9.84320e-01
Coefficient C			-5.86680e-04
Coefficient D			1.24300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.15	J/mol×K	273.00	Calculated Property
Cp,gas	251.93	J/mol×K	353.78	Calculated Property
Cp,gas	298.78	J/mol×K	434.56	Calculated Property
Cp,gas	340.08	J/mol×K	515.33	Calculated Property
Cp,gas	376.24	J/mol×K	596.11	Calculated Property
Cp,gas	407.64	J/mol×K	676.89	Calculated Property
Cp,gas	434.69	J/mol×K	757.67	Calculated Property
Cp,gas	457.76	J/mol×K	838.44	Calculated Property
Cp,gas	477.25	J/mol×K	919.22	Calculated Property
Cp,gas	493.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032625; 0.0003624]	Pa×s	[259.97; 480.91]	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			-1.05086e+01
Coefficient B			1.24353e+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.			259.97
Temperature range, max.			480.91
η	0.0032625	Pa×s	259.97	Calculated Property
η	0.0021592	Pa×s	284.52	Calculated Property
η	0.0015259	Pa×s	309.07	Calculated Property
η	0.0011349	Pa×s	333.62	Calculated Property
η	0.0008790	Pa×s	358.17	Calculated Property
η	0.0007035	Pa×s	382.72	Calculated Property
η	0.0005784	Pa×s	407.27	Calculated Property
η	0.0004862	Pa×s	431.82	Calculated Property
η	0.0004164	Pa×s	456.36	Calculated Property
η	0.0003624	Pa×s	480.91	Calculated Property

Similar Compounds

Find more compounds similar to Massoilactone.

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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