Chemical Properties of 18-Pentatriacontanone (CAS 504-53-0)

InChI

InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

InChI Key

DMCJFWXGXUEHFD-UHFFFAOYSA-N

Formula

C35H70O

SMILES

CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC

Molecular Weight¹

506.93

CAS

504-53-0

Other Names

• Di-n-heptadecyl ketone
• Di-stearyl ketone
• Diheptadecyl ketone
• Heptadecyl ketone
• Stearone
• Stearyl ketone
• pentatriacontan-18-one

• 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_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).
• 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	1.4339		Relay (1.0) Calculated Property
ΔfG°	114.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-897.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	88.00	kJ/mol	Joback Calculated Property
ΔvapH°	168.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-11.39		Relay (1.0) Calculated Property
logPoct/wat	13.079		Crippen Calculated Property
McVol	505.580	ml/mol	McGowan Calculated Property
Pc	490.55	kPa	Joback Calculated Property
Tboil	682.80	K	Relay (1.0) Calculated Property
Tc	872.49	K	Relay (1.0) Calculated Property
Tfus	[361.15; 362.00]	K
Tfus	361.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	362.00 ± 1.00	K	NIST
Tfus	362.00 ± 1.50	K	NIST
Vc	1.981	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[748.89; 1814.03]	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			-2.15680e+01
Coefficient B			3.30084e+00
Coefficient C			-1.86150e-03
Coefficient D			3.96260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	748.89	J/mol×K	273.00	Calculated Property
Cp,gas	930.76	J/mol×K	353.78	Calculated Property
Cp,gas	1093.82	J/mol×K	434.56	Calculated Property
Cp,gas	1239.34	J/mol×K	515.33	Calculated Property
Cp,gas	1368.56	J/mol×K	596.11	Calculated Property
Cp,gas	1482.73	J/mol×K	676.89	Calculated Property
Cp,gas	1583.11	J/mol×K	757.67	Calculated Property
Cp,gas	1670.95	J/mol×K	838.44	Calculated Property
Cp,gas	1747.51	J/mol×K	919.22	Calculated Property
Cp,gas	1814.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0113363; 0.0000159]	Pa×s	[361.72; 944.60]	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			-1.51296e+01
Coefficient B			3.85223e+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.			361.72
Temperature range, max.			944.60
η	0.0113363	Pa×s	361.72	Calculated Property
η	0.0022496	Pa×s	426.48	Calculated Property
η	0.0006838	Pa×s	491.25	Calculated Property
η	0.0002743	Pa×s	556.01	Calculated Property
η	0.0001331	Pa×s	620.77	Calculated Property
η	0.0000741	Pa×s	685.54	Calculated Property
η	0.0000456	Pa×s	750.30	Calculated Property
η	0.0000303	Pa×s	815.07	Calculated Property
η	0.0000214	Pa×s	879.83	Calculated Property
η	0.0000159	Pa×s	944.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[665.72; 820.54]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.10683e+01
Coefficient B			-1.00908e+04
Coefficient C			-1.80133e+02
Temperature range, min.			665.72
Temperature range, max.			820.54
Pvap	1.33	kPa	665.72	Calculated Property
Pvap	2.71	kPa	682.92	Calculated Property
Pvap	5.27	kPa	700.12	Calculated Property
Pvap	9.82	kPa	717.33	Calculated Property
Pvap	17.58	kPa	734.53	Calculated Property
Pvap	30.40	kPa	751.73	Calculated Property
Pvap	50.92	kPa	768.93	Calculated Property
Pvap	82.83	kPa	786.14	Calculated Property
Pvap	131.16	kPa	803.34	Calculated Property
Pvap	202.63	kPa	820.54	Calculated Property

Similar Compounds

Find more compounds similar to 18-Pentatriacontanone.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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