Chemical Properties of Heneicosanal (CAS 51227-32-8)

InChI

InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h21H,2-20H2,1H3

InChI Key

FJZCFGKQFDPNHS-UHFFFAOYSA-N

Formula

C21H42O

SMILES

CCCCCCCCCCCCCCCCCCCCC=O

Molecular Weight¹

310.56

CAS

51227-32-8

• 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).
• 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	0.9707		Relay (1.0) Calculated Property
ΔfG°	26.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-581.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.43	kJ/mol	Joback Calculated Property
ΔvapH°	114.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.88	eV	Relay (1.0) Calculated Property
log10WS	-7.80		Relay (1.0) Calculated Property
logPoct/wat	7.617		Crippen Calculated Property
McVol	308.320	ml/mol	McGowan Calculated Property
Pc	1001.44	kPa	Joback Calculated Property
Inp	[2307.00; 2333.00]
Inp	2329.40		NIST
Inp	2332.00		NIST
Inp	2307.00		NIST
Inp	2333.00		NIST
Inp	2332.00		NIST
Tboil	605.67	K	Relay (1.0) Calculated Property
Tc	797.71	K	Relay (1.0) Calculated Property
Tfus	329.71	K	Relay (1.0) Calculated Property
Vc	1.224	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[455.88; 1093.52]	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			-4.80100e+00
Coefficient B			1.97332e+00
Coefficient C			-1.11160e-03
Coefficient D			2.36600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	455.88	J/mol×K	273.00	Calculated Property
Cp,gas	564.67	J/mol×K	353.78	Calculated Property
Cp,gas	662.22	J/mol×K	434.56	Calculated Property
Cp,gas	749.29	J/mol×K	515.33	Calculated Property
Cp,gas	826.63	J/mol×K	596.11	Calculated Property
Cp,gas	894.98	J/mol×K	676.89	Calculated Property
Cp,gas	955.10	J/mol×K	757.67	Calculated Property
Cp,gas	1007.73	J/mol×K	838.44	Calculated Property
Cp,gas	1053.62	J/mol×K	919.22	Calculated Property
Cp,gas	1093.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026211; 0.0001617]	Pa×s	[368.43; 628.45]	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			-1.26766e+01
Coefficient B			2.48043e+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.			368.43
Temperature range, max.			628.45
η	0.0026211	Pa×s	368.43	Calculated Property
η	0.0016065	Pa×s	397.32	Calculated Property
η	0.0010522	Pa×s	426.21	Calculated Property
η	0.0007272	Pa×s	455.10	Calculated Property
η	0.0005252	Pa×s	483.99	Calculated Property
η	0.0003935	Pa×s	512.89	Calculated Property
η	0.0003041	Pa×s	541.78	Calculated Property
η	0.0002412	Pa×s	570.67	Calculated Property
η	0.0001956	Pa×s	599.56	Calculated Property
η	0.0001617	Pa×s	628.45	Calculated Property

Similar Compounds

Find more compounds similar to Heneicosanal.

Sources

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

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