Chemical Properties of Butane, 1-(propylthio)- (CAS 1613-46-3)

InChI

InChI=1S/C7H16S/c1-3-5-7-8-6-4-2/h3-7H2,1-2H3

InChI Key

ZBRWJPVULTZZCE-UHFFFAOYSA-N

Formula

C7H16S

SMILES

CCCCSCCC

Molecular Weight¹

132.27

CAS

1613-46-3

Other Names

• 4-Thiaoctane
• Butyl propyl sulfide
• Propyl butyl sulfide
• Sulfide, butyl propyl

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.3494		Relay (1.0) Calculated Property
ΔfG°	41.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-149.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.02	kJ/mol	Joback Calculated Property
ΔvapH°	49.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-3.29		Relay (1.0) Calculated Property
logPoct/wat	2.930		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
Pc	2850.52	kPa	Joback Calculated Property
Inp	[972.00; 996.00]
Inp	985.00		NIST
Inp	985.00		NIST
Inp	996.00		NIST
Inp	992.00		NIST
Inp	995.00		NIST
Inp	972.00		NIST
I	[1173.00; 1196.00]
I	1178.20		NIST
I	1173.30		NIST
I	1196.00		NIST
I	1173.00		NIST
I	1178.20		NIST
Tboil	431.00 ± 3.00	K	NIST
Tc	629.84	K	Relay (1.0) Calculated Property
Tfus	186.95	K	Relay (1.0) Calculated Property
Vc	0.477	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.48; 407.06]	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			1.61250e+01
Coefficient B			6.63230e-01
Coefficient C			-3.16800e-04
Coefficient D			4.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.48	J/mol×K	273.00	Calculated Property
Cp,gas	213.08	J/mol×K	353.78	Calculated Property
Cp,gas	248.16	J/mol×K	434.56	Calculated Property
Cp,gas	279.87	J/mol×K	515.33	Calculated Property
Cp,gas	308.34	J/mol×K	596.11	Calculated Property
Cp,gas	333.71	J/mol×K	676.89	Calculated Property
Cp,gas	356.13	J/mol×K	757.67	Calculated Property
Cp,gas	375.73	J/mol×K	838.44	Calculated Property
Cp,gas	392.66	J/mol×K	919.22	Calculated Property
Cp,gas	407.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[320.80; 457.95]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48294e+01
Coefficient B			-3.77843e+03
Coefficient C			-6.09680e+01
Temperature range, min.			320.80
Temperature range, max.			457.95
Pvap	1.33	kPa	320.80	Calculated Property
Pvap	2.98	kPa	336.04	Calculated Property
Pvap	6.14	kPa	351.28	Calculated Property
Pvap	11.74	kPa	366.52	Calculated Property
Pvap	21.13	kPa	381.76	Calculated Property
Pvap	36.05	kPa	396.99	Calculated Property
Pvap	58.72	kPa	412.23	Calculated Property
Pvap	91.84	kPa	427.47	Calculated Property
Pvap	138.60	kPa	442.71	Calculated Property
Pvap	202.66	kPa	457.95	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-(propylthio)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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