Chemical Properties of Naphthalene, 1-hexyl- (CAS 2876-53-1)

InChI

InChI=1S/C16H20/c1-2-3-4-5-9-14-11-8-12-15-10-6-7-13-16(14)15/h6-8,10-13H,2-5,9H2,1H3

InChI Key

XRJWGFXUIIXRNM-UHFFFAOYSA-N

Formula

C16H20

SMILES

CCCCCCc1cccc2ccccc12

Molecular Weight¹

212.33

CAS

2876-53-1

Other Names

• 1-N-HEXYLNAPHTHALENE

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.5943		Relay (1.0) Calculated Property
ΔfusH°	27.87	kJ/mol	Joback Calculated Property
ΔvapH°	80.00	kJ/mol	Relay (1.0) Calculated Property
IE	7.95	eV	Relay (1.0) Calculated Property
log10WS	-6.22		Relay (1.0) Calculated Property
logPoct/wat	4.963		Crippen Calculated Property
McVol	193.080	ml/mol	McGowan Calculated Property
Pc	2079.33	kPa	Joback Calculated Property
Tboil	[593.00; 595.00]	K
Tboil	593.00 ± 5.00	K	NIST
Tboil	595.00 ± 5.00	K	NIST
Tboil	595.00 ± 5.00	K	NIST
Tc	809.18	K	Relay (1.0) Calculated Property
Tfus	255.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.737	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.20; 632.44]	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			-6.27050e+01
Coefficient B			1.38172e+00
Coefficient C			-9.47480e-04
Coefficient D			2.60900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.20	J/mol×K	273.00	Calculated Property
Cp,gas	319.08	J/mol×K	353.78	Calculated Property
Cp,gas	380.22	J/mol×K	434.56	Calculated Property
Cp,gas	433.43	J/mol×K	515.33	Calculated Property
Cp,gas	479.53	J/mol×K	596.11	Calculated Property
Cp,gas	519.37	J/mol×K	676.89	Calculated Property
Cp,gas	553.75	J/mol×K	757.67	Calculated Property
Cp,gas	583.50	J/mol×K	838.44	Calculated Property
Cp,gas	609.46	J/mol×K	919.22	Calculated Property
Cp,gas	632.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0078232; 0.0002877]	Pa×s	[255.15; 581.47]	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			-1.07358e+01
Coefficient B			1.50160e+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.			255.15
Temperature range, max.			581.47
η	0.0078232	Pa×s	255.15	Calculated Property
η	0.0037616	Pa×s	291.41	Calculated Property
η	0.0021268	Pa×s	327.67	Calculated Property
η	0.0013472	Pa×s	363.92	Calculated Property
η	0.0009270	Pa×s	400.18	Calculated Property
η	0.0006787	Pa×s	436.44	Calculated Property
η	0.0005213	Pa×s	472.70	Calculated Property
η	0.0004157	Pa×s	508.96	Calculated Property
η	0.0003417	Pa×s	545.22	Calculated Property
η	0.0002877	Pa×s	581.47	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.45e-07; 2235.92]	kPa	[255.15; 813.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.19659e+02
Coefficient B			-1.40519e+04
Coefficient C			-1.45455e+01
Coefficient D			4.24082e-06
Coefficient E			0.00000e+00
Temperature range, min.			255.15
Temperature range, max.			813.00
Pvap	1.45e-07	kPa	255.15	Calculated Property
Pvap	3.37e-04	kPa	317.13	Calculated Property
Pvap	0.04	kPa	379.12	Calculated Property
Pvap	1.06	kPa	441.10	Calculated Property
Pvap	10.14	kPa	503.08	Calculated Property
Pvap	53.05	kPa	565.07	Calculated Property
Pvap	186.58	kPa	627.05	Calculated Property
Pvap	502.48	kPa	689.03	Calculated Property
Pvap	1128.12	kPa	751.02	Calculated Property
Pvap	2235.92	kPa	813.00	Calculated Property

Similar Compounds

Find more compounds similar to Naphthalene, 1-hexyl-.

Sources

• KDB Vapor Pressure Data
• 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
• KDB
• McGowan Method
• NIST Webbook

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