Chemical Properties of Pentacosane, 13-undecyl- (CAS 55517-89-0)

InChI

InChI=1S/C36H74/c1-4-7-10-13-16-19-22-25-28-31-34-36(33-30-27-24-21-18-15-12-9-6-3)35-32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

InChI Key

ZBOLLHDWYFHOST-UHFFFAOYSA-N

Formula

C36H74

SMILES

CCCCCCCCCCCCC(CCCCCCCCCCC)CCCCCCCCCCCC

Molecular Weight¹

506.99

CAS

55517-89-0

Other Names

• 13-Undecylpentacosane
• 13-n-Undecylpentacosane

• 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).
• 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	1.3640		Relay (1.0) Calculated Property
ΔfG°	249.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-786.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	85.47	kJ/mol	Joback Calculated Property
ΔvapH°	169.85	kJ/mol	Relay (1.0) Calculated Property
IE	10.14	eV	Relay (1.0) Calculated Property
log10WS	-12.89		Relay (1.0) Calculated Property
logPoct/wat	14.146		Crippen Calculated Property
McVol	518.100	ml/mol	McGowan Calculated Property
Pc	459.31	kPa	Joback Calculated Property
Tboil	679.57	K	Relay (1.0) Calculated Property
Tc	846.99	K	Relay (1.0) Calculated Property
Tfus	[282.85; 282.90]	K
Tfus	282.85	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	282.90 ± 1.00	K	NIST
Vc	2.017	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[768.86; 1877.14]	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			-3.15180e+01
Coefficient B			3.42976e+00
Coefficient C			-1.93780e-03
Coefficient D			4.16700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	768.86	J/mol×K	273.00	Calculated Property
Cp,gas	957.77	J/mol×K	353.78	Calculated Property
Cp,gas	1127.17	J/mol×K	434.56	Calculated Property
Cp,gas	1278.36	J/mol×K	515.33	Calculated Property
Cp,gas	1412.67	J/mol×K	596.11	Calculated Property
Cp,gas	1531.42	J/mol×K	676.89	Calculated Property
Cp,gas	1635.93	J/mol×K	757.67	Calculated Property
Cp,gas	1727.50	J/mol×K	838.44	Calculated Property
Cp,gas	1807.47	J/mol×K	919.22	Calculated Property
Cp,gas	1877.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1228090; 0.0000134]	Pa×s	[282.88; 913.20]	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			-1.53115e+01
Coefficient B			3.73802e+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.			282.88
Temperature range, max.			913.20
η	0.1228090	Pa×s	282.88	Calculated Property
η	0.0089192	Pa×s	352.91	Calculated Property
η	0.0015439	Pa×s	422.95	Calculated Property
η	0.0004399	Pa×s	492.98	Calculated Property
η	0.0001713	Pa×s	563.02	Calculated Property
η	0.0000822	Pa×s	633.05	Calculated Property
η	0.0000456	Pa×s	703.09	Calculated Property
η	0.0000282	Pa×s	773.13	Calculated Property
η	0.0000189	Pa×s	843.16	Calculated Property
η	0.0000134	Pa×s	913.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[596.12; 807.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57886e+01
Coefficient B			-6.83390e+03
Coefficient C			-1.55252e+02
Temperature range, min.			596.12
Temperature range, max.			807.52
Pvap	1.33	kPa	596.12	Calculated Property
Pvap	2.92	kPa	619.61	Calculated Property
Pvap	5.93	kPa	643.10	Calculated Property
Pvap	11.29	kPa	666.59	Calculated Property
Pvap	20.30	kPa	690.08	Calculated Property
Pvap	34.75	kPa	713.56	Calculated Property
Pvap	56.97	kPa	737.05	Calculated Property
Pvap	89.87	kPa	760.54	Calculated Property
Pvap	137.01	kPa	784.03	Calculated Property
Pvap	202.65	kPa	807.52	Calculated Property

Similar Compounds

Find more compounds similar to Pentacosane, 13-undecyl-.

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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