Chemical Properties of Benzoic acid, 2-(pentylthio)-, methyl ester

InChI

InChI=1S/C13H18O2S/c1-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3

InChI Key

RPLIPBWFIVDXKK-UHFFFAOYSA-N

Formula

C13H18O2S

SMILES

CCCCCSc1ccccc1C(=O)OC

Molecular Weight¹

238.35

• 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	0.6230		Relay (1.0) Calculated Property
ΔfG°	-39.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-344.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.00	kJ/mol	Joback Calculated Property
ΔvapH°	81.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-4.69		Relay (1.0) Calculated Property
logPoct/wat	3.756		Crippen Calculated Property
McVol	194.060	ml/mol	McGowan Calculated Property
Pc	2295.91	kPa	Joback Calculated Property
Inp	[1855.00; 1855.00]
Inp	1855.00		NIST
Inp	1855.00		NIST
Tboil	587.41	K	Relay (1.0) Calculated Property
Tc	778.14	K	Relay (1.0) Calculated Property
Tfus	269.77	K	Relay (1.0) Calculated Property
Vc	0.690	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.32; 576.85]	J/mol×K	[673.57; 893.32]
Cp,gas	499.32	J/mol×K	673.57	Joback Calculated Property
Cp,gas	514.64	J/mol×K	710.20	Joback Calculated Property
Cp,gas	528.98	J/mol×K	746.82	Joback Calculated Property
Cp,gas	542.35	J/mol×K	783.45	Joback Calculated Property
Cp,gas	554.78	J/mol×K	820.07	Joback Calculated Property
Cp,gas	566.27	J/mol×K	856.70	Joback Calculated Property
Cp,gas	576.85	J/mol×K	893.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(pentylthio)-, methyl ester.

Sources

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

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