Chemical Properties of 2-Propyn-1-ol, 4-methylbenzenesulfonate (CAS 6165-76-0)

InChI

InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

InChI Key

LMBVCSFXFFROTA-UHFFFAOYSA-N

Formula

C10H10O3S

SMILES

C#CCOS(=O)(=O)c1ccc(C)cc1

Molecular Weight¹

210.25

CAS

6165-76-0

Other Names

• p-Toluenesulfonic acid, 2-propynyl ester
• Propargyl p-toluene sulfonate
• 2-Propynyl p-Toluenesulfonate

• 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).
• 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
ΔfG°	-214.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-318.34	kJ/mol	Joback Calculated Property
ΔfusH°	30.85	kJ/mol	Joback Calculated Property
ΔvapH°	61.70	kJ/mol	Joback Calculated Property
log10WS	-2.35		Crippen Calculated Property
logPoct/wat	1.334		Crippen Calculated Property
McVol	153.360	ml/mol	McGowan Calculated Property
Pc	4026.13	kPa	Joback Calculated Property
Inp	[1666.00; 1666.00]
Inp	1666.00		NIST
Inp	1666.00		NIST
Tboil	520.18	K	Joback Calculated Property
Tc	732.17	K	Joback Calculated Property
Tfus	349.16	K	Joback Calculated Property
Vc	0.594	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[325.69; 393.96]	J/mol×K	[520.18; 732.17]
Cp,gas	325.69	J/mol×K	520.18	Joback Calculated Property
Cp,gas	338.87	J/mol×K	555.51	Joback Calculated Property
Cp,gas	351.32	J/mol×K	590.84	Joback Calculated Property
Cp,gas	363.05	J/mol×K	626.17	Joback Calculated Property
Cp,gas	374.07	J/mol×K	661.51	Joback Calculated Property
Cp,gas	384.37	J/mol×K	696.84	Joback Calculated Property
Cp,gas	393.96	J/mol×K	732.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Propyn-1-ol, 4-methylbenzenesulfonate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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