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).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-120.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-407.33	kJ/mol	Joback Calculated Property
ΔfusH°	22.20	kJ/mol	Joback Calculated Property
ΔvapH°	47.33	kJ/mol	Joback Calculated Property
log10WS	-2.73		Crippen Calculated Property
logPoct/wat	2.438		Crippen Calculated Property
McVol	144.040	ml/mol	McGowan Calculated Property
Pc	2738.28	kPa	Joback 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
I	[2241.00; 2260.00]
I	2241.00		NIST
I	2247.00		NIST
I	2247.00		NIST
I	2255.00		NIST
I	2241.00		NIST
I	2260.00		NIST
I	2241.00		NIST
Tboil	541.68	K	Joback Calculated Property
Tc	755.53	K	Joback Calculated Property
Tfus	305.39	K	Joback Calculated Property
Vc	0.542	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[352.39; 442.14]	J/mol×K	[541.68; 755.53]
Cp,gas	352.39	J/mol×K	541.68	Joback Calculated Property
Cp,gas	369.45	J/mol×K	577.32	Joback Calculated Property
Cp,gas	385.67	J/mol×K	612.96	Joback Calculated Property
Cp,gas	401.05	J/mol×K	648.61	Joback Calculated Property
Cp,gas	415.58	J/mol×K	684.25	Joback Calculated Property
Cp,gas	429.28	J/mol×K	719.89	Joback Calculated Property
Cp,gas	442.14	J/mol×K	755.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to Massoilactone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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