Chemical Properties of Heptanolactone (CAS 539-87-7)

InChI

InChI=1S/C7H12O2/c8-7-5-3-1-2-4-6-9-7/h1-6H2

InChI Key

BTLSLHNLDQCWKS-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

O=C1CCCCCCO1

Molecular Weight¹

128.17

CAS

539-87-7

• 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_fH°_liquid : Liquid phase 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).
• 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	0.3407		Relay (1.0) Calculated Property
ΔfG°	-270.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-411.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-465.00 ± 2.00	kJ/mol	NIST
ΔfusH°	9.02	kJ/mol	Joback Calculated Property
ΔvapH°	[53.30; 54.00]	kJ/mol
ΔvapH°	54.00 ± 1.00	kJ/mol	NIST
ΔvapH°	54.00	kJ/mol	NIST
ΔvapH°	53.30 ± 1.30	kJ/mol	NIST
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-1.02		Relay (1.0) Calculated Property
logPoct/wat	1.494		Crippen Calculated Property
McVol	106.070	ml/mol	McGowan Calculated Property
Pc	3686.49	kPa	Joback Calculated Property
Tboil	523.97	K	Relay (1.0) Calculated Property
Tc	749.08	K	Relay (1.0) Calculated Property
Tfus	268.79	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.20; 293.18]	J/mol×K	[442.20; 653.53]
Cp,gas	214.20	J/mol×K	442.20	Joback Calculated Property
Cp,gas	229.32	J/mol×K	477.42	Joback Calculated Property
Cp,gas	243.64	J/mol×K	512.64	Joback Calculated Property
Cp,gas	257.17	J/mol×K	547.87	Joback Calculated Property
Cp,gas	269.93	J/mol×K	583.09	Joback Calculated Property
Cp,gas	281.93	J/mol×K	618.31	Joback Calculated Property
Cp,gas	293.18	J/mol×K	653.53	Joback Calculated Property
η	[0.0002781; 0.0132299]	Pa×s	[222.60; 442.20]
η	0.0132299	Pa×s	222.60	Joback Calculated Property
η	0.0044118	Pa×s	259.20	Joback Calculated Property
η	0.0019307	Pa×s	295.80	Joback Calculated Property
η	0.0010135	Pa×s	332.40	Joback Calculated Property
η	0.0006046	Pa×s	369.00	Joback Calculated Property
η	0.0003959	Pa×s	405.60	Joback Calculated Property
η	0.0002781	Pa×s	442.20	Joback Calculated Property
ΔvapH	48.20 ± 0.30	kJ/mol	379.00	NIST

Similar Compounds

Find more compounds similar to Heptanolactone.

Sources

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

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