Chemical Properties of 16-HENTRIACONTANONE (CAS 502-73-8)

InChI

InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

InChI Key

UNRFDARCMOHDBJ-UHFFFAOYSA-N

Formula

C31H62O

SMILES

CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

Molecular Weight¹

450.84

CAS

502-73-8

Other Names

• 16-Hentricontanone
• Dipentadecyl ketone
• Hentricontan-16-one
• NSC 953
• Palmitone
• Pentadecyl ketone

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• P_vap : Vapor 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	1.2937		Relay (1.0) Calculated Property
ΔfG°	81.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-814.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	77.65	kJ/mol	Joback Calculated Property
ΔvapH°	149.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-10.30		Relay (1.0) Calculated Property
logPoct/wat	11.518		Crippen Calculated Property
McVol	449.220	ml/mol	McGowan Calculated Property
Pc	585.99	kPa	Joback Calculated Property
Inp	[3304.20; 3304.20]
Inp	3304.20		NIST
Inp	3304.20		NIST
Tboil	658.08	K	Relay (1.0) Calculated Property
Tc	849.79	K	Relay (1.0) Calculated Property
Tfus	356.40 ± 0.50	K	NIST
Vc	1.762	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[664.03; 1607.67]	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			-1.79320e+01
Coefficient B			2.92084e+00
Coefficient C			-1.64390e-03
Coefficient D			3.48660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	664.03	J/mol×K	273.00	Calculated Property
Cp,gas	825.09	J/mol×K	353.78	Calculated Property
Cp,gas	969.51	J/mol×K	434.56	Calculated Property
Cp,gas	1098.42	J/mol×K	515.33	Calculated Property
Cp,gas	1212.91	J/mol×K	596.11	Calculated Property
Cp,gas	1314.08	J/mol×K	676.89	Calculated Property
Cp,gas	1403.04	J/mol×K	757.67	Calculated Property
Cp,gas	1480.89	J/mol×K	838.44	Calculated Property
Cp,gas	1548.73	J/mol×K	919.22	Calculated Property
Cp,gas	1607.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0091047; 0.0000335]	Pa×s	[356.40; 838.15]	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			-1.44509e+01
Coefficient B			3.47559e+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.			356.40
Temperature range, max.			838.15
η	0.0091047	Pa×s	356.40	Calculated Property
η	0.0025482	Pa×s	409.93	Calculated Property
η	0.0009571	Pa×s	463.46	Calculated Property
η	0.0004403	Pa×s	516.98	Calculated Property
η	0.0002343	Pa×s	570.51	Calculated Property
η	0.0001389	Pa×s	624.04	Calculated Property
η	0.0000895	Pa×s	677.57	Calculated Property
η	0.0000615	Pa×s	731.10	Calculated Property
η	0.0000444	Pa×s	784.62	Calculated Property
η	0.0000335	Pa×s	838.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[620.92; 786.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.91463e+01
Coefficient B			-8.60629e+03
Coefficient C			-1.64565e+02
Temperature range, min.			620.92
Temperature range, max.			786.64
Pvap	1.33	kPa	620.92	Calculated Property
Pvap	2.77	kPa	639.33	Calculated Property
Pvap	5.45	kPa	657.75	Calculated Property
Pvap	10.22	kPa	676.16	Calculated Property
Pvap	18.33	kPa	694.57	Calculated Property
Pvap	31.61	kPa	712.99	Calculated Property
Pvap	52.63	kPa	731.40	Calculated Property
Pvap	84.86	kPa	749.81	Calculated Property
Pvap	132.89	kPa	768.23	Calculated Property
Pvap	202.66	kPa	786.64	Calculated Property

Similar Compounds

Find more compounds similar to 16-HENTRIACONTANONE.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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