Chemical Properties of 2-[Pentylthio]ethanal

InChI

InChI=1S/C7H14OS/c1-2-3-4-6-9-7-5-8/h5H,2-4,6-7H2,1H3

InChI Key

RVRKRAVIMVLTKL-UHFFFAOYSA-N

Formula

C7H14OS

SMILES

CCCCCSCC=O

Molecular Weight¹

146.26

• 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 : 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	0.4448		Relay (1.0) Calculated Property
ΔfG°	-58.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-244.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.30	kJ/mol	Joback Calculated Property
ΔvapH°	57.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	2.109		Crippen Calculated Property
McVol	127.410	ml/mol	McGowan Calculated Property
Pc	3089.85	kPa	Joback Calculated Property
I	[1630.00; 1630.00]
I	1630.00		NIST
I	1630.00		NIST
Tboil	486.45	K	Relay (1.0) Calculated Property
Tc	685.46	K	Relay (1.0) Calculated Property
Tfus	242.43	K	Relay (1.0) Calculated Property
Vc	0.459	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[179.39; 397.83]	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			2.75250e+01
Coefficient B			6.37710e-01
Coefficient C			-3.09800e-04
Coefficient D			4.24000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	179.39	J/mol×K	273.00	Calculated Property
Cp,gas	216.24	J/mol×K	353.78	Calculated Property
Cp,gas	249.62	J/mol×K	434.56	Calculated Property
Cp,gas	279.69	J/mol×K	515.33	Calculated Property
Cp,gas	306.57	J/mol×K	596.11	Calculated Property
Cp,gas	330.39	J/mol×K	676.89	Calculated Property
Cp,gas	351.29	J/mol×K	757.67	Calculated Property
Cp,gas	369.41	J/mol×K	838.44	Calculated Property
Cp,gas	384.88	J/mol×K	919.22	Calculated Property
Cp,gas	397.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-[Pentylthio]ethanal.

Sources

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

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