Chemical Properties of Benzene, (propylthio)- (CAS 874-79-3)

InChI

InChI=1S/C9H12S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

NWYDLOBJQIJDGH-UHFFFAOYSA-N

Formula

C9H12S

SMILES

CCCSc1ccccc1

Molecular Weight¹

152.26

CAS

874-79-3

Other Names

• (1-Thiabutyl)benzene
• (Propylthio)benzene
• Fenyl-propylsulfid
• NSC 115079
• Phenyl propyl sulfide
• Propyl phenyl sulfide
• Sulfide, phenyl propyl
• n-Propyl phenyl sulfide

• 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).
• 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_vap : Vapor 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	0.3079		Relay (1.0) Calculated Property
ΔfG°	170.43	kJ/mol	Joback Calculated Property
ΔfH°gas	60.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.24	kJ/mol	Joback Calculated Property
ΔvapH°	57.25	kJ/mol	Relay (1.0) Calculated Property
IE	7.81 ± 0.03	eV	NIST
log10WS	-3.83		Relay (1.0) Calculated Property
logPoct/wat	3.189		Crippen Calculated Property
McVol	130.260	ml/mol	McGowan Calculated Property
Pc	3325.84	kPa	Joback Calculated Property
Inp	[1252.00; 1252.00]
Inp	1252.00		NIST
Inp	1252.00		NIST
Inp	1252.00		NIST
Tboil	[491.00; 492.70]	K
Tboil	492.70	K	NIST
Tboil	491.00 ± 6.00	K	NIST
Tc	692.86	K	Relay (1.0) Calculated Property
Tfus	228.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.471	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[159.65; 391.71]	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			-1.95980e+01
Coefficient B			7.74310e-01
Coefficient C			-4.56800e-04
Coefficient D			9.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	159.65	J/mol×K	273.00	Calculated Property
Cp,gas	201.32	J/mol×K	353.78	Calculated Property
Cp,gas	238.32	J/mol×K	434.56	Calculated Property
Cp,gas	270.96	J/mol×K	515.33	Calculated Property
Cp,gas	299.52	J/mol×K	596.11	Calculated Property
Cp,gas	324.32	J/mol×K	676.89	Calculated Property
Cp,gas	345.64	J/mol×K	757.67	Calculated Property
Cp,gas	363.78	J/mol×K	838.44	Calculated Property
Cp,gas	379.04	J/mol×K	919.22	Calculated Property
Cp,gas	391.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[366.24; 523.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45598e+01
Coefficient B			-4.14312e+03
Coefficient C			-7.59500e+01
Temperature range, min.			366.24
Temperature range, max.			523.93
Pvap	1.33	kPa	366.24	Calculated Property
Pvap	3.00	kPa	383.76	Calculated Property
Pvap	6.20	kPa	401.28	Calculated Property
Pvap	11.89	kPa	418.80	Calculated Property
Pvap	21.39	kPa	436.32	Calculated Property
Pvap	36.46	kPa	453.85	Calculated Property
Pvap	59.26	kPa	471.37	Calculated Property
Pvap	92.44	kPa	488.89	Calculated Property
Pvap	139.06	kPa	506.41	Calculated Property
Pvap	202.63	kPa	523.93	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (propylthio)-.

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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