Chemical Properties of Carbamothioic acid, N-butyl-N-(2-propynyl), s-ethyl ester (CAS 59300-35-5)

InChI

InChI=1S/C10H17NOS/c1-4-7-9-11(8-5-2)10(12)13-6-3/h2H,4,6-9H2,1,3H3

InChI Key

BDKSDZPMBZXPED-UHFFFAOYSA-N

Formula

C10H17NOS

SMILES

C#CCN(CCCC)C(=O)SCC

Molecular Weight¹

199.31

CAS

59300-35-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, Ionization energy 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[243.37; 531.19]	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			2.38450e+01
Coefficient B			9.50230e-01
Coefficient C			-5.69830e-04
Coefficient D			1.26950e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.37	J/mol×K	273.00	Calculated Property
Cp,gas	294.32	J/mol×K	353.78	Calculated Property
Cp,gas	339.58	J/mol×K	434.56	Calculated Property
Cp,gas	379.58	J/mol×K	515.33	Calculated Property
Cp,gas	414.69	J/mol×K	596.11	Calculated Property
Cp,gas	445.33	J/mol×K	676.89	Calculated Property
Cp,gas	471.90	J/mol×K	757.67	Calculated Property
Cp,gas	494.80	J/mol×K	838.44	Calculated Property
Cp,gas	514.43	J/mol×K	919.22	Calculated Property
Cp,gas	531.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Carbamothioic acid, N-butyl-N-(2-propynyl), s-ethyl ester.

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

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