Chemical Properties of Hexadecanal (CAS 629-80-1)

InChI

InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

InChI Key

NIOYUNMRJMEDGI-UHFFFAOYSA-N

Formula

C16H32O

SMILES

CCCCCCCCCCCCCCCC=O

Molecular Weight¹

240.42

CAS

629-80-1

Other Names

• 1-Hexadecanal
• Palmitaldehyde
• n-Hexadecanal

• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8776		ChemSep v8.3 pure component data Compiled value
ΔfG°	-11.09	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-459.15	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	39.48	kJ/mol	Joback Calculated Property
ΔvapH°	89.70	kJ/mol	NIST
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-6.35		Relay (1.0) Calculated Property
logPoct/wat	5.667		Crippen Calculated Property
McVol	237.870	ml/mol	McGowan Calculated Property
Pc	1394.29	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[1761.00; 1844.00]
Inp	1820.00		NIST
Inp	1811.00		NIST
Inp	1830.00		NIST
Inp	1831.00		NIST
Inp	1795.00		NIST
Inp	1796.00		NIST
Inp	1784.00		NIST
Inp	1785.00		NIST
Inp	1807.00		NIST
Inp	1812.00		NIST
Inp	1812.00		NIST
Inp	1818.00		NIST
Inp	1817.00		NIST
Inp	1835.00		NIST
Inp	1795.00		NIST
Inp	1811.00		NIST
Inp	1822.00		NIST
Inp	1782.00		NIST
Inp	1815.00		NIST
Inp	1811.00		NIST
Inp	1815.00		NIST
Inp	1793.00		NIST
Inp	1793.00		NIST
Inp	1796.00		NIST
Inp	1795.00		NIST
Inp	1795.00		NIST
Inp	1819.00		NIST
Inp	1817.00		NIST
Inp	1811.00		NIST
Inp	1818.00		NIST
Inp	1796.00		NIST
Inp	Outlier 1761.00		NIST
Inp	1825.00		NIST
Inp	1817.00		NIST
Inp	1817.00		NIST
Inp	1819.00		NIST
Inp	1821.00		NIST
Inp	1794.00		NIST
Inp	1794.00		NIST
Inp	1811.00		NIST
Inp	1808.00		NIST
Inp	1808.00		NIST
Inp	1818.00		NIST
Inp	1825.00		NIST
Inp	1798.00		NIST
Inp	1814.00		NIST
Inp	1782.00		NIST
Inp	1814.00		NIST
Inp	Outlier 1844.00		NIST
Inp	1818.00		NIST
Inp	1818.00		NIST
Inp	1800.00		NIST
Inp	1811.00		NIST
Inp	1807.00		NIST
Inp	1815.00		NIST
Inp	1810.00		NIST
Inp	1811.00		NIST
Inp	1811.00		NIST
Inp	1813.00		NIST
Inp	1811.00		NIST
Inp	1814.00		NIST
Inp	1789.00		NIST
Inp	1826.00		NIST
Inp	1792.00		NIST
Inp	1792.00		NIST
Inp	1794.00		NIST
Inp	1820.00		NIST
Inp	1822.00		NIST
Inp	1816.00		NIST
Inp	1794.00		NIST
Inp	1794.00		NIST
Inp	1811.00		NIST
Inp	1795.00		NIST
Inp	1794.00		NIST
Inp	1794.00		NIST
Inp	1794.00		NIST
Inp	1794.00		NIST
Inp	1797.00		NIST
Inp	1819.00		NIST
Inp	1796.00		NIST
Inp	1815.00		NIST
Inp	1826.00		NIST
Inp	1800.00		NIST
Inp	1820.00		NIST
Inp	1826.00		NIST
Inp	1787.00		NIST
Inp	1816.00		NIST
Inp	1800.00		NIST
Inp	1827.00		NIST
Inp	1830.00		NIST
Inp	1816.00		NIST
Inp	1814.00		NIST
Inp	1819.00		NIST
Inp	1811.00		NIST
Inp	1798.00		NIST
Inp	1819.00		NIST
Inp	1794.00		NIST
Inp	1830.00		NIST
Inp	1828.00		NIST
Inp	1794.00		NIST
Inp	1815.00		NIST
Inp	1787.00		NIST
Inp	1816.00		NIST
Inp	1819.00		NIST
Inp	1825.00		NIST
Inp	1835.00		NIST
Inp	1796.00		NIST
Inp	1811.00		NIST
Inp	1817.00		NIST
Inp	1794.00		NIST
Inp	1820.00		NIST
Ip	[2094.00; 2164.00]
Ip	2119.00		NIST
Ip	2132.00		NIST
Ip	2146.00		NIST
Ip	2153.00		NIST
Ip	2153.00		NIST
Ip	2154.00		NIST
Ip	2164.00		NIST
Ip	2094.00		NIST
Ip	2124.00		NIST
Ip	2123.00		NIST
Ip	2120.00		NIST
Ip	2109.00		NIST
Ip	2137.00		NIST
Ip	2137.00		NIST
Ip	2154.00		NIST
Ip	2108.00		NIST
Ip	2121.00		NIST
Ip	2098.00		NIST
Ip	2141.00		NIST
Ip	2100.00		NIST
Ip	2135.00		NIST
Ip	2135.00		NIST
Ip	2143.00		NIST
Ip	2119.00		NIST
Ip	2154.00		NIST
Ip	2120.00		NIST
Tboil	574.83	K	ChemSep v8.3 pure component data Compiled value
Tc	743.89	K	ChemSep v8.3 pure component data Compiled value
Tfus	[303.00; 331.70]	K
Tfus	308.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	312.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	309.00 ± 4.00	K	NIST
Tfus	308.00 ± 4.00	K	NIST
Tfus	303.00 ± 8.00	K	NIST
Tfus	307.00 ± 3.00	K	NIST
Tfus	307.00 ± 3.00	K	NIST
Tfus	Outlier 331.70 ± 20.00	K	NIST
Tfus	320.00 ± 4.00	K	NIST
UQi	9.36		ChemSep v8.3 pure component data Compiled value
URi	11.34		ChemSep v8.3 pure component data Compiled value
Vc	0.938	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2113790		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[307.62; 924.96]	J/mol×K	[255.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.56717e+02
Coefficient B			-5.00000e+02
Coefficient C			6.97743e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			255.00
Temperature range, max.			1500.00
Cp,gas	307.62	J/mol×K	255.00	Calculated Property
Cp,gas	457.46	J/mol×K	393.33	Calculated Property
Cp,gas	575.35	J/mol×K	531.67	Calculated Property
Cp,gas	665.06	J/mol×K	670.00	Calculated Property
Cp,gas	734.31	J/mol×K	808.33	Calculated Property
Cp,gas	788.95	J/mol×K	946.67	Calculated Property
Cp,gas	833.00	J/mol×K	1085.00	Calculated Property
Cp,gas	869.17	J/mol×K	1223.33	Calculated Property
Cp,gas	899.38	J/mol×K	1361.67	Calculated Property
Cp,gas	924.96	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043414; 0.0003102]	Pa×s	[309.27; 520.73]	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			-1.19376e+01
Coefficient B			2.00963e+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.			309.27
Temperature range, max.			520.73
η	0.0043414	Pa×s	309.27	Calculated Property
η	0.0027439	Pa×s	332.76	Calculated Property
η	0.0018425	Pa×s	356.26	Calculated Property
η	0.0012997	Pa×s	379.75	Calculated Property
η	0.0009548	Pa×s	403.25	Calculated Property
η	0.0007257	Pa×s	426.75	Calculated Property
η	0.0005676	Pa×s	450.24	Calculated Property
η	0.0004549	Pa×s	473.74	Calculated Property
η	0.0003723	Pa×s	497.23	Calculated Property
η	0.0003102	Pa×s	520.73	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[449.82; 629.32]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50033e+01
Coefficient B			-5.09569e+03
Coefficient C			-1.03544e+02
Temperature range, min.			449.82
Temperature range, max.			629.32
Pvap	1.33	kPa	449.82	Calculated Property
Pvap	2.97	kPa	469.76	Calculated Property
Pvap	6.10	kPa	489.71	Calculated Property
Pvap	11.65	kPa	509.65	Calculated Property
Pvap	20.97	kPa	529.60	Calculated Property
Pvap	35.80	kPa	549.54	Calculated Property
Pvap	58.38	kPa	569.49	Calculated Property
Pvap	91.46	kPa	589.43	Calculated Property
Pvap	138.30	kPa	609.38	Calculated Property
Pvap	202.66	kPa	629.32	Calculated Property
Pvap	[0.14; 100.82]	kPa	[394.80; 594.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61527e+01
Coefficient B			-6.30881e+03
Coefficient C			-4.72810e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			394.80
Temperature range, max.			594.00
Pvap	0.14	kPa	394.80	Calculated Property
Pvap	0.40	kPa	416.93	Calculated Property
Pvap	1.05	kPa	439.07	Calculated Property
Pvap	2.49	kPa	461.20	Calculated Property
Pvap	5.39	kPa	483.33	Calculated Property
Pvap	10.84	kPa	505.47	Calculated Property
Pvap	20.45	kPa	527.60	Calculated Property
Pvap	36.48	kPa	549.73	Calculated Property
Pvap	61.96	kPa	571.87	Calculated Property
Pvap	100.82	kPa	594.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexadecanal.

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)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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.