Chemical Properties of Phenol, 4-heptyl- (CAS 1987-50-4)

InChI

InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

InChI Key

KNDDEFBFJLKPFE-UHFFFAOYSA-N

Formula

C13H20O

SMILES

CCCCCCCc1ccc(O)cc1

Molecular Weight¹

192.30

CAS

1987-50-4

Other Names

• 4-heptylphenol
• 4-n-Heptylphenol
• p-Heptylphenol
• p-n-Heptylphenol

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.7327		Relay (1.0) Calculated Property
ΔfG°	16.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-233.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.25	kJ/mol	Joback Calculated Property
ΔvapH°	84.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-4.32		Relay (1.0) Calculated Property
logPoct/wat	3.905		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Pc	2535.37	kPa	Joback Calculated Property
Inp	[1665.50; 1678.00]
Inp	1665.50		NIST
Inp	1669.00		NIST
Inp	1673.80		NIST
Inp	1678.00		NIST
Inp	1665.50		NIST
Ip	2679.00		NIST
Tboil	574.59	K	Relay (1.0) Calculated Property
Tc	774.21	K	Relay (1.0) Calculated Property
Tfus	[297.15; 300.15]	K
Tfus	300.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	297.15 ± 2.00	K	NIST
Vc	0.646	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[240.89; 593.91]	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			-5.17540e+01
Coefficient B			1.31452e+00
Coefficient C			-9.70960e-04
Coefficient D			3.02100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.89	J/mol×K	273.00	Calculated Property
Cp,gas	305.15	J/mol×K	353.78	Calculated Property
Cp,gas	360.91	J/mol×K	434.56	Calculated Property
Cp,gas	409.15	J/mol×K	515.33	Calculated Property
Cp,gas	450.81	J/mol×K	596.11	Calculated Property
Cp,gas	486.85	J/mol×K	676.89	Calculated Property
Cp,gas	518.22	J/mol×K	757.67	Calculated Property
Cp,gas	545.89	J/mol×K	838.44	Calculated Property
Cp,gas	570.80	J/mol×K	919.22	Calculated Property
Cp,gas	593.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0304995; 0.0000465]	Pa×s	[298.65; 568.51]	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			-1.71539e+01
Coefficient B			4.08072e+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.			298.65
Temperature range, max.			568.51
η	0.0304995	Pa×s	298.65	Calculated Property
η	0.0087674	Pa×s	328.63	Calculated Property
η	0.0031045	Pa×s	358.62	Calculated Property
η	0.0012903	Pa×s	388.60	Calculated Property
η	0.0006081	Pa×s	418.59	Calculated Property
η	0.0003170	Pa×s	448.57	Calculated Property
η	0.0001792	Pa×s	478.55	Calculated Property
η	0.0001084	Pa×s	508.54	Calculated Property
η	0.0000694	Pa×s	538.52	Calculated Property
η	0.0000465	Pa×s	568.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[408.00; 577.88]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47195e+01
Coefficient B			-4.59108e+03
Coefficient C			-8.98800e+01
Temperature range, min.			408.00
Temperature range, max.			577.88
Pvap	1.33	kPa	408.00	Calculated Property
Pvap	2.99	kPa	426.88	Calculated Property
Pvap	6.16	kPa	445.75	Calculated Property
Pvap	11.80	kPa	464.63	Calculated Property
Pvap	21.24	kPa	483.50	Calculated Property
Pvap	36.22	kPa	502.38	Calculated Property
Pvap	58.94	kPa	521.25	Calculated Property
Pvap	92.09	kPa	540.13	Calculated Property
Pvap	138.80	kPa	559.00	Calculated Property
Pvap	202.67	kPa	577.88	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 4-heptyl-.

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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