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_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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-222.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.85	kJ/mol	Joback Calculated Property
ΔvapH°	86.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	1.334		Crippen Calculated Property
McVol	153.360	ml/mol	McGowan Calculated Property
Inp	[1666.00; 1666.00]
Inp	1666.00		NIST
Inp	1666.00		NIST
Tboil	583.24	K	Relay (1.0) Calculated Property
Tfus	332.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.15; 443.72]	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			4.67110e+01
Coefficient B			6.91910e-01
Coefficient C			-3.03690e-04
Coefficient D			8.79000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.15	J/mol×K	273.00	Calculated Property
Cp,gas	253.87	J/mol×K	353.78	Calculated Property
Cp,gas	290.76	J/mol×K	434.56	Calculated Property
Cp,gas	323.83	J/mol×K	515.33	Calculated Property
Cp,gas	353.11	J/mol×K	596.11	Calculated Property
Cp,gas	378.64	J/mol×K	676.89	Calculated Property
Cp,gas	400.44	J/mol×K	757.67	Calculated Property
Cp,gas	418.53	J/mol×K	838.44	Calculated Property
Cp,gas	432.95	J/mol×K	919.22	Calculated Property
Cp,gas	443.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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