Chemical Properties of Propargite

InChI

InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

InChI Key

ZYHMJXZULPZUED-UHFFFAOYSA-N

Formula

C19H26O4S

SMILES

C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1

Molecular Weight¹

350.48

Other Names

• Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propynyl ester
• Sulfurous acid, 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl ester
• Comite
• Cyclosulfyne
• D 014
• Naugatuck D 014
• Omite
• Omite 57E
• Omite 85E
• Propargil
• 2-(p-tert-Butylphenoxy)cyclohexyl 2'-propynyl sulfite
• 2-(p-tert-Butylphenoxy)cyclohexyl propargyl sulfite
• 2-(p-tert-Butylphenoxy)cyclohexyl 2-propynyl sulfite
• 2-(Para-tert-butylphenoxy)cyclohexyl-2'-propynyl sulfite
• BPPS
• Propargite, isomer 2
• Propargite, isomer 1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.40	kJ/mol	Joback Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
logPoct/wat	3.919		Crippen Calculated Property
McVol	275.180	ml/mol	McGowan Calculated Property
Inp	[2398.00; 2403.00]
Inp	2402.00		NIST
Inp	2398.00		NIST
Inp	2403.00		NIST
Ip	3342.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[384.81; 916.92]	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			-1.42900e+00
Coefficient B			1.62235e+00
Coefficient C			-7.81390e-04
Coefficient D			7.73900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	384.81	J/mol×K	273.00	Calculated Property
Cp,gas	478.15	J/mol×K	353.78	Calculated Property
Cp,gas	562.37	J/mol×K	434.56	Calculated Property
Cp,gas	637.70	J/mol×K	515.33	Calculated Property
Cp,gas	704.40	J/mol×K	596.11	Calculated Property
Cp,gas	762.71	J/mol×K	676.89	Calculated Property
Cp,gas	812.87	J/mol×K	757.67	Calculated Property
Cp,gas	855.13	J/mol×K	838.44	Calculated Property
Cp,gas	889.73	J/mol×K	919.22	Calculated Property
Cp,gas	916.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propargite.

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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