Chemical Properties of 2-n-Heptylcyclopentanone (CAS 137-03-1)

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3

InChI Key

PJXHBTZLHITWFX-UHFFFAOYSA-N

Formula

C12H22O

SMILES

CCCCCCCC1CCCC1=O

Molecular Weight¹

182.30

CAS

137-03-1

Other Names

• 2-Heptylcyclopentanone
• Cyclopentanone, 2-heptyl-
• Alismone
• Cyclopentanone, 2-n-heptyl-
• 2-Heptylcyclopentan-1-one
• «alpha»-Heptyl cyclopentanone

• ω : Acentric Factor.
• 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).
• 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.
• 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
ω	0.5585		Relay (1.0) Calculated Property
ΔfG°	-35.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-354.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.28	kJ/mol	Joback Calculated Property
ΔvapH°	68.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-4.03		Relay (1.0) Calculated Property
logPoct/wat	3.716		Crippen Calculated Property
McVol	170.650	ml/mol	McGowan Calculated Property
Pc	2153.30	kPa	Joback Calculated Property
Inp	[1430.70; 1430.70]
Inp	1430.70		NIST
Inp	1430.70		NIST
Tboil	528.88	K	Relay (1.0) Calculated Property
Tc	745.56	K	Relay (1.0) Calculated Property
Tfus	264.87	K	Relay (1.0) Calculated Property
Vc	0.628	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.19; 620.85]	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			-3.20740e+01
Coefficient B			1.10722e+00
Coefficient C			-5.12400e-04
Coefficient D			5.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.19	J/mol×K	273.00	Calculated Property
Cp,gas	298.08	J/mol×K	353.78	Calculated Property
Cp,gas	357.08	J/mol×K	434.56	Calculated Property
Cp,gas	410.39	J/mol×K	515.33	Calculated Property
Cp,gas	458.18	J/mol×K	596.11	Calculated Property
Cp,gas	500.64	J/mol×K	676.89	Calculated Property
Cp,gas	537.95	J/mol×K	757.67	Calculated Property
Cp,gas	570.30	J/mol×K	838.44	Calculated Property
Cp,gas	597.87	J/mol×K	919.22	Calculated Property
Cp,gas	620.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-n-Heptylcyclopentanone.

Sources

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

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