Chemical Properties of 2-Phenylnaphthylsulfide (CAS 7570-96-9)

InChI

InChI=1S/C16H12S/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H

InChI Key

APWYHOPXAIRDIZ-UHFFFAOYSA-N

Formula

C16H12S

SMILES

c1ccc(Sc2ccc3ccccc3c2)cc1

Molecular Weight¹

236.33

CAS

7570-96-9

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-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	0.4094		Relay (1.0) Calculated Property
ΔfG°	438.80	kJ/mol	Joback Calculated Property
ΔfH°gas	305.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.04	kJ/mol	Joback Calculated Property
ΔvapH°	95.71	kJ/mol	Relay (1.0) Calculated Property
IE	7.66	eV	Relay (1.0) Calculated Property
log10WS	-6.95		Relay (1.0) Calculated Property
logPoct/wat	4.991		Crippen Calculated Property
McVol	185.670	ml/mol	McGowan Calculated Property
Pc	2937.70	kPa	Joback Calculated Property
Inp	[364.94; 364.94]
Inp	364.94		NIST
Inp	364.94		NIST
Tboil	668.68	K	Relay (1.0) Calculated Property
Tc	924.45	K	Relay (1.0) Calculated Property
Tfus	391.78	K	Relay (1.0) Calculated Property
Vc	0.676	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.44; 540.50]	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			-7.70100e+01
Coefficient B			1.29719e+00
Coefficient C			-9.38480e-04
Coefficient D			2.58800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.44	J/mol×K	273.00	Calculated Property
Cp,gas	275.91	J/mol×K	353.78	Calculated Property
Cp,gas	330.71	J/mol×K	434.56	Calculated Property
Cp,gas	377.66	J/mol×K	515.33	Calculated Property
Cp,gas	417.59	J/mol×K	596.11	Calculated Property
Cp,gas	451.32	J/mol×K	676.89	Calculated Property
Cp,gas	479.65	J/mol×K	757.67	Calculated Property
Cp,gas	503.41	J/mol×K	838.44	Calculated Property
Cp,gas	523.42	J/mol×K	919.22	Calculated Property
Cp,gas	540.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenylnaphthylsulfide.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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