Chemical Properties of Naphthalene, 1-phenyl- (CAS 605-02-7)

InChI

InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H

InChI Key

IYDMICQAKLQHLA-UHFFFAOYSA-N

Formula

C16H12

SMILES

c1ccc(-c2cccc3ccccc23)cc1

Molecular Weight¹

204.27

CAS

605-02-7

Other Names

• 1-phenylnaphthalene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_subH : Enthalpy of sublimation at a given temperature (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_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5309		ChemSep v8.3 pure component data Compiled value
μ	0.00	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	371.11	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	247.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	21.91	kJ/mol	Joback Calculated Property
ΔvapH°	81.10 ± 1.80	kJ/mol	NIST
IE	7.83	eV	Relay (1.0) Calculated Property
log10WS	-5.88		Relay (1.0) Calculated Property
logPoct/wat	4.507		Crippen Calculated Property
McVol	169.320	ml/mol	McGowan Calculated Property
Pc	2630.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	2.82e-04	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[309.20; 1872.00]
Inp	1818.00		NIST
Inp	1858.20		NIST
Inp	1858.20		NIST
Inp	1841.70		NIST
Inp	1858.20		NIST
Inp	1868.00		NIST
Inp	1834.60		NIST
Inp	1847.00		NIST
Inp	1841.70		NIST
Inp	1858.20		NIST
Inp	1868.00		NIST
Inp	1858.20		NIST
Inp	1858.20		NIST
Inp	1827.20		NIST
Inp	1872.00		NIST
Inp	1822.00		NIST
Inp	1832.00		NIST
Inp	1835.00		NIST
Inp	326.40		NIST
Inp	326.40		NIST
Inp	312.59		NIST
Inp	312.59		NIST
Inp	312.91		NIST
Inp	313.30		NIST
Inp	309.20		NIST
Inp	309.20		NIST
Inp	315.11		NIST
Inp	313.05		NIST
Inp	313.60		NIST
Inp	313.96		NIST
Inp	311.39		NIST
Inp	312.74		NIST
Inp	315.19		NIST
Inp	312.20		NIST
Inp	315.21		NIST
Inp	312.60		NIST
Inp	312.60		NIST
Inp	310.02		NIST
Inp	312.59		NIST
Inp	315.19		NIST
Inp	315.19		NIST
Inp	313.90		NIST
Inp	314.23		NIST
Inp	314.35		NIST
Inp	315.19		NIST
Inp	315.19		NIST
Inp	315.19		NIST
Inp	1858.20		NIST
Inp	1834.60		NIST
Inp	326.40		NIST
Inp	313.30		NIST
Inp	313.60		NIST
Tboil	[597.70; 607.20]	K
Tboil	607.15	K	ChemSep v8.3 pure component data Compiled value
Tboil	597.70	K	NIST
Tboil	607.20	K	NIST
Tc	849.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[318.15; 318.15]	K
Tfus	318.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	318.15	K	ChemSep v8.3 pure component data Compiled value
Ttriple	[297.47; 318.15]	K
Ttriple	297.47	K	Thermodynamic properties of 1-phenylnaphthalene and 2-phenylnaphthalene
Ttriple	318.15	K	ChemSep v8.3 pure component data Compiled value
UQi	5.18		ChemSep v8.3 pure component data Compiled value
URi	7.68		ChemSep v8.3 pure component data Compiled value
Vc	0.656	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2440000		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	88.60	kJ/mol	383.00	NIST
ΔvapH	[81.00; 82.70]	kJ/mol	[298.15; 298.15]
ΔvapH	81.00	kJ/mol	298.15	Phase transition thermodynamics of phenyl and biphenyl naphthalenes
ΔvapH	82.70	kJ/mol	298.15	Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.33; 583.34]	J/mol×K	[273.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.75090e+01
Coefficient B			-5.21030e+02
Coefficient C			6.69424e+00
Coefficient D			-9.43160e-05
Coefficient E			9.23630e-09
Temperature range, min.			273.00
Temperature range, max.			1500.00
Cp,gas	194.33	J/mol×K	273.00	Calculated Property
Cp,gas	295.47	J/mol×K	409.33	Calculated Property
Cp,gas	373.60	J/mol×K	545.67	Calculated Property
Cp,gas	431.84	J/mol×K	682.00	Calculated Property
Cp,gas	475.55	J/mol×K	818.33	Calculated Property
Cp,gas	508.83	J/mol×K	954.67	Calculated Property
Cp,gas	534.55	J/mol×K	1091.00	Calculated Property
Cp,gas	554.68	J/mol×K	1227.33	Calculated Property
Cp,gas	570.62	J/mol×K	1363.67	Calculated Property
Cp,gas	583.34	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[319.05; 482.48]	J/mol×K	[318.15; 607.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.80260e+02
Coefficient B			-2.52130e+00
Coefficient C			3.12924e+00
Coefficient D			7.27420e-03
Coefficient E			-4.96560e-06
Temperature range, min.			318.15
Temperature range, max.			607.15
Cp,liquid	319.05	J/mol×K	318.15	Calculated Property
Cp,liquid	337.96	J/mol×K	350.26	Calculated Property
Cp,liquid	357.60	J/mol×K	382.37	Calculated Property
Cp,liquid	377.64	J/mol×K	414.48	Calculated Property
Cp,liquid	397.68	J/mol×K	446.59	Calculated Property
Cp,liquid	417.31	J/mol×K	478.71	Calculated Property
Cp,liquid	436.06	J/mol×K	510.82	Calculated Property
Cp,liquid	453.47	J/mol×K	542.93	Calculated Property
Cp,liquid	469.09	J/mol×K	575.04	Calculated Property
Cp,liquid	482.48	J/mol×K	607.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034181; 0.0001730]	Pa×s	[318.15; 764.10]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-6.14400e+00
Coefficient B			1.20560e+03
Coefficient C			-5.66820e-01
Coefficient D			-5.70600e-07
Coefficient E			2.00000e+00
Temperature range, min.			318.15
Temperature range, max.			764.10
η	0.0034181	Pa×s	318.15	Calculated Property
η	0.0018534	Pa×s	367.70	Calculated Property
η	0.0011432	Pa×s	417.25	Calculated Property
η	0.0007699	Pa×s	466.80	Calculated Property
η	0.0005519	Pa×s	516.35	Calculated Property
η	0.0004142	Pa×s	565.90	Calculated Property
η	0.0003218	Pa×s	615.45	Calculated Property
η	0.0002567	Pa×s	665.00	Calculated Property
η	0.0002090	Pa×s	714.55	Calculated Property
η	0.0001730	Pa×s	764.10	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[78.25; 0.00]	kJ/mol	[318.15; 849.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			1.09670e+02
Coefficient B			1.32010e+00
Coefficient C			-2.39010e+00
Coefficient D			2.45980e+00
Coefficient E			-9.67280e-01
Critical temperature, Tc (K)			8.49000e+02
Temperature range, min.			318.15
Temperature range, max.			849.00
ΔvapH	78.25	kJ/mol	318.15	Calculated Property
ΔvapH	74.47	kJ/mol	377.13	Calculated Property
ΔvapH	70.63	kJ/mol	436.12	Calculated Property
ΔvapH	66.54	kJ/mol	495.10	Calculated Property
ΔvapH	62.02	kJ/mol	554.08	Calculated Property
ΔvapH	56.89	kJ/mol	613.07	Calculated Property
ΔvapH	50.88	kJ/mol	672.05	Calculated Property
ΔvapH	43.52	kJ/mol	731.03	Calculated Property
ΔvapH	33.33	kJ/mol	790.02	Calculated Property
ΔvapH	0.00	kJ/mol	849.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[452.60; 571.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.07690e+01
Coefficient B			-7.50975e+03
Coefficient C			-8.59360e+01
Temperature range, min.			452.60
Temperature range, max.			571.77
Pvap	1.33	kPa	452.60	Calculated Property
Pvap	2.72	kPa	465.84	Calculated Property
Pvap	5.30	kPa	479.08	Calculated Property
Pvap	9.87	kPa	492.32	Calculated Property
Pvap	17.69	kPa	505.56	Calculated Property
Pvap	30.58	kPa	518.81	Calculated Property
Pvap	51.17	kPa	532.05	Calculated Property
Pvap	83.13	kPa	545.29	Calculated Property
Pvap	131.43	kPa	558.53	Calculated Property
Pvap	202.67	kPa	571.77	Calculated Property
Pvap	[2.32e-04; 2630.00]	kPa	[318.15; 838.31]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.29339e+02
Coefficient B			-1.46147e+04
Coefficient C			-1.60210e+01
Coefficient D			5.42536e-06
Coefficient E			2.00000e+00
Comment			Range stopped where the equation exceeds Pc; ChemSep gives it to 849 K.
Temperature range, min.			318.15
Temperature range, max.			838.31
Pvap	2.32e-04	kPa	318.15	Calculated Property
Pvap	0.02	kPa	375.95	Calculated Property
Pvap	0.54	kPa	433.74	Calculated Property
Pvap	5.09	kPa	491.54	Calculated Property
Pvap	27.12	kPa	549.33	Calculated Property
Pvap	98.76	kPa	607.13	Calculated Property
Pvap	277.83	kPa	664.92	Calculated Property
Pvap	654.90	kPa	722.72	Calculated Property
Pvap	1367.42	kPa	780.51	Calculated Property
Pvap	2630.00	kPa	838.31	Calculated Property
Pvap	[2.78e-04; 2584.88]	kPa	[318.15; 849.00]	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			9.66243e+01
Coefficient B			-1.29035e+04
Coefficient C			-1.11976e+01
Coefficient D			2.70396e-06
Coefficient E			0.00000e+00
Temperature range, min.			318.15
Temperature range, max.			849.00
Pvap	2.78e-04	kPa	318.15	Calculated Property
Pvap	0.03	kPa	377.13	Calculated Property
Pvap	0.60	kPa	436.12	Calculated Property
Pvap	5.73	kPa	495.10	Calculated Property
Pvap	30.80	kPa	554.08	Calculated Property
Pvap	112.33	kPa	613.07	Calculated Property
Pvap	312.65	kPa	672.05	Calculated Property
Pvap	717.68	kPa	731.03	Calculated Property
Pvap	1433.08	kPa	790.02	Calculated Property
Pvap	2584.88	kPa	849.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1090.01; 311.38]	kg/m3	[298.15; 849.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			7.52150e+01
Coefficient B			2.41550e-01
Coefficient C			8.49000e+02
Coefficient D			2.90480e-01
Temperature range, min.			298.15
Temperature range, max.			849.00
ρl	1090.01	kg/m3	298.15	Calculated Property
ρl	1045.03	kg/m3	359.36	Calculated Property
ρl	997.99	kg/m3	420.56	Calculated Property
ρl	948.36	kg/m3	481.77	Calculated Property
ρl	895.42	kg/m3	542.97	Calculated Property
ρl	837.98	kg/m3	604.18	Calculated Property
ρl	774.05	kg/m3	665.38	Calculated Property
ρl	699.56	kg/m3	726.59	Calculated Property
ρl	603.56	kg/m3	787.79	Calculated Property
ρl	311.38	kg/m3	849.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 2.37e-05]	N/m	[318.15; 843.16]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-9.27310e-03
Coefficient B			1.79400e+02
Coefficient C			-3.79060e+00
Coefficient D			2.09740e-03
Coefficient E			-4.03520e-06
Comment			Range stopped where the equation turns negative; ChemSep gives it to 849 K.
Temperature range, min.			318.15
Temperature range, max.			843.16
γ	0.04	N/m	318.15	Calculated Property
γ	0.04	N/m	376.48	Calculated Property
γ	0.03	N/m	434.82	Calculated Property
γ	0.02	N/m	493.15	Calculated Property
γ	0.02	N/m	551.49	Calculated Property
γ	0.02	N/m	609.82	Calculated Property
γ	0.01	N/m	668.16	Calculated Property
γ	0.01	N/m	726.49	Calculated Property
γ	0.00	N/m	784.83	Calculated Property
γ	2.37e-05	N/m	843.16	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.05]	W/m×K	[318.15; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			9.22510e-05
Coefficient B			9.96760e-01
Coefficient C			6.19050e+02
Coefficient D			4.28350e+04
Temperature range, min.			318.15
Temperature range, max.			1000.00
λgas	0.01	W/m×K	318.15	Calculated Property
λgas	0.01	W/m×K	393.91	Calculated Property
λgas	0.02	W/m×K	469.67	Calculated Property
λgas	0.02	W/m×K	545.43	Calculated Property
λgas	0.03	W/m×K	621.19	Calculated Property
λgas	0.03	W/m×K	696.96	Calculated Property
λgas	0.04	W/m×K	772.72	Calculated Property
λgas	0.04	W/m×K	848.48	Calculated Property
λgas	0.05	W/m×K	924.24	Calculated Property
λgas	0.05	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.14; 0.09]	W/m×K	[318.15; 607.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-5.22820e-02
Coefficient B			-2.12510e+01
Coefficient C			-1.31260e+00
Coefficient D			-7.36630e-04
Coefficient E			-3.60320e-07
Temperature range, min.			318.15
Temperature range, max.			607.15
λliquid	0.14	W/m×K	318.15	Calculated Property
λliquid	0.13	W/m×K	350.26	Calculated Property
λliquid	0.13	W/m×K	382.37	Calculated Property
λliquid	0.12	W/m×K	414.48	Calculated Property
λliquid	0.12	W/m×K	446.59	Calculated Property
λliquid	0.11	W/m×K	478.71	Calculated Property
λliquid	0.11	W/m×K	510.82	Calculated Property
λliquid	0.10	W/m×K	542.93	Calculated Property
λliquid	0.10	W/m×K	575.04	Calculated Property
λliquid	0.09	W/m×K	607.15	Calculated Property

Similar Compounds

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

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)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Phase transition thermodynamics of phenyl and biphenyl naphthalenes
• Thermodynamic properties of 1-phenylnaphthalene and 2-phenylnaphthalene
• Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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