Chemical Properties of Phenol, 3-pentadecyl- (CAS 501-24-6)

InChI

InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

InChI Key

PTFIPECGHSYQNR-UHFFFAOYSA-N

Formula

C21H36O

SMILES

CCCCCCCCCCCCCCCc1cccc(O)c1

Molecular Weight¹

304.51

CAS

501-24-6

Other Names

• 3-n-Pentadecylphenol
• 3-pentadecylphenol
• Anacardol, tetrahydro-
• Cardolite NC-507
• Cardolite NC-510
• Cyclogallipharaol
• Hydroginkgol
• NSC 9781
• hydrocardanol
• m-pentadecylphenol
• phenol, m-pentadecyl-
• tetrahydroanacardol

• 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_fusH : Enthalpy of fusion at a given temperature (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_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	1.0208		Relay (1.0) Calculated Property
ΔfG°	83.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-410.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.09	kJ/mol	Solubilities of 3-Pentadecylphenol in Ethanol, 1-Butanol, Toluene, Acetone, Tetrachloromethane, and Ethyl Acetate
ΔvapH°	125.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-7.20		Relay (1.0) Calculated Property
logPoct/wat	7.026		Crippen Calculated Property
McVol	288.860	ml/mol	McGowan Calculated Property
Pc	1318.48	kPa	Joback Calculated Property
Inp	[2499.80; 2499.80]
Inp	2499.80		NIST
Inp	2499.80		NIST
Tboil	632.87	K	Relay (1.0) Calculated Property
Tc	847.90	K	Relay (1.0) Calculated Property
Tfus	[325.20; 326.65]	K
Tfus	326.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	325.20 ± 1.50	K	NIST
Vc	1.094	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[465.70; 470.20]	K	[0.10; 0.10]
Tboilr	465.70	K	0.10	NIST
Tboilr	470.20	K	0.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[410.60; 1006.63]	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			-5.90260e+01
Coefficient B			2.07452e+00
Coefficient C			-1.40616e-03
Coefficient D			3.97300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	410.60	J/mol×K	273.00	Calculated Property
Cp,gas	516.49	J/mol×K	353.78	Calculated Property
Cp,gas	609.53	J/mol×K	434.56	Calculated Property
Cp,gas	690.98	J/mol×K	515.33	Calculated Property
Cp,gas	762.10	J/mol×K	596.11	Calculated Property
Cp,gas	824.14	J/mol×K	676.89	Calculated Property
Cp,gas	878.35	J/mol×K	757.67	Calculated Property
Cp,gas	926.00	J/mol×K	838.44	Calculated Property
Cp,gas	968.35	J/mol×K	919.22	Calculated Property
Cp,gas	1006.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0315988; 0.0000131]	Pa×s	[325.92; 686.57]	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			-1.82863e+01
Coefficient B			4.83400e+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.			325.92
Temperature range, max.			686.57
η	0.0315988	Pa×s	325.92	Calculated Property
η	0.0062294	Pa×s	366.00	Calculated Property
η	0.0016920	Pa×s	406.07	Calculated Property
η	0.0005808	Pa×s	446.14	Calculated Property
η	0.0002378	Pa×s	486.21	Calculated Property
η	0.0001115	Pa×s	526.28	Calculated Property
η	0.0000582	Pa×s	566.35	Calculated Property
η	0.0000331	Pa×s	606.42	Calculated Property
η	0.0000202	Pa×s	646.49	Calculated Property
η	0.0000131	Pa×s	686.57	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 3-pentadecyl-.

Mixtures

• Phenol, 3-pentadecyl- + Ethanol
• Phenol, 3-pentadecyl- + 1-Butanol
• Phenol, 3-pentadecyl- + Toluene
• Phenol, 3-pentadecyl- + Acetone
• Phenol, 3-pentadecyl- + Carbon Tetrachloride
• Phenol, 3-pentadecyl- + Ethyl Acetate

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
• Solubilities of 3-Pentadecylphenol in Ethanol, 1-Butanol, Toluene, Acetone, Tetrachloromethane, and Ethyl Acetate
• Joback Method
• McGowan Method
• NIST Webbook

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