Chemical Properties of 3-Hexadecanone (CAS 18787-64-9)

InChI

InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3

InChI Key

LTMXHUUHBSCKEK-UHFFFAOYSA-N

Formula

C16H32O

SMILES

CCCCCCCCCCCCCC(=O)CC

Molecular Weight¹

240.42

CAS

18787-64-9

Other Names

• Ethyl n-tridecyl ketone
• hexadecan-3-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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.7670		Relay (1.0) Calculated Property
ΔfG°	-45.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-505.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.80	kJ/mol	Joback Calculated Property
ΔvapH°	83.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	5.667		Crippen Calculated Property
McVol	237.870	ml/mol	McGowan Calculated Property
Pc	1380.93	kPa	Joback Calculated Property
Inp	[1777.00; 1803.00]
Inp	1778.00		NIST
Inp	1777.00		NIST
Inp	1803.00		NIST
Tboil	561.05	K	Relay (1.0) Calculated Property
Tc	750.77	K	Relay (1.0) Calculated Property
Tfus	316.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.929	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[413.20; 457.20]	K	[0.30; 2.30]
Tboilr	413.20	K	0.30	NIST
Tboilr	457.20	K	2.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.83; 833.80]	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			-4.29700e+00
Coefficient B			1.49584e+00
Coefficient C			-8.27900e-04
Coefficient D			1.70160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.83	J/mol×K	273.00	Calculated Property
Cp,gas	428.81	J/mol×K	353.78	Calculated Property
Cp,gas	503.35	J/mol×K	434.56	Calculated Property
Cp,gas	569.98	J/mol×K	515.33	Calculated Property
Cp,gas	629.24	J/mol×K	596.11	Calculated Property
Cp,gas	681.67	J/mol×K	676.89	Calculated Property
Cp,gas	727.80	J/mol×K	757.67	Calculated Property
Cp,gas	768.17	J/mol×K	838.44	Calculated Property
Cp,gas	803.33	J/mol×K	919.22	Calculated Property
Cp,gas	833.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038159; 0.0002371]	Pa×s	[316.15; 550.57]	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			-1.20946e+01
Coefficient B			2.06319e+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.			316.15
Temperature range, max.			550.57
η	0.0038159	Pa×s	316.15	Calculated Property
η	0.0023220	Pa×s	342.20	Calculated Property
η	0.0015159	Pa×s	368.24	Calculated Property
η	0.0010469	Pa×s	394.29	Calculated Property
η	0.0007570	Pa×s	420.34	Calculated Property
η	0.0005685	Pa×s	446.38	Calculated Property
η	0.0004406	Pa×s	472.43	Calculated Property
η	0.0003507	Pa×s	498.48	Calculated Property
η	0.0002855	Pa×s	524.52	Calculated Property
η	0.0002371	Pa×s	550.57	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[438.76; 616.10]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48723e+01
Coefficient B			-4.92228e+03
Coefficient C			-1.01264e+02
Temperature range, min.			438.76
Temperature range, max.			616.10
Pvap	1.33	kPa	438.76	Calculated Property
Pvap	2.98	kPa	458.46	Calculated Property
Pvap	6.13	kPa	478.17	Calculated Property
Pvap	11.72	kPa	497.87	Calculated Property
Pvap	21.09	kPa	517.58	Calculated Property
Pvap	35.99	kPa	537.28	Calculated Property
Pvap	58.63	kPa	556.99	Calculated Property
Pvap	91.74	kPa	576.69	Calculated Property
Pvap	138.51	kPa	596.40	Calculated Property
Pvap	202.64	kPa	616.10	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexadecanone.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.