Chemical Properties of N-Allyl O-propyl thiocarbamate (CAS 89895-26-1)

InChI

InChI=1S/C7H13NOS/c1-3-5-8-7(10)9-6-4-2/h3H,1,4-6H2,2H3,(H,8,10)

InChI Key

BRQFNNQUZPSLIR-UHFFFAOYSA-N

Formula

C7H13NOS

SMILES

C=CCNC(=S)OCCC

Molecular Weight¹

159.25

CAS

89895-26-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	23.50	kJ/mol	Joback Calculated Property
logPoct/wat	1.474		Crippen Calculated Property
McVol	133.090	ml/mol	McGowan Calculated Property
Inp	1286.00		NIST
Ip	[2069.00; 2069.00]
Ip	2069.00		NIST
Ip	2069.00		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, Ionization energy, 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	[183.90; 402.24]	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			1.02330e+01
Coefficient B			7.69210e-01
Coefficient C			-5.28900e-04
Coefficient D			1.51700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.90	J/mol×K	273.00	Calculated Property
Cp,gas	222.88	J/mol×K	353.78	Calculated Property
Cp,gas	257.07	J/mol×K	434.56	Calculated Property
Cp,gas	286.93	J/mol×K	515.33	Calculated Property
Cp,gas	312.96	J/mol×K	596.11	Calculated Property
Cp,gas	335.62	J/mol×K	676.89	Calculated Property
Cp,gas	355.40	J/mol×K	757.67	Calculated Property
Cp,gas	372.78	J/mol×K	838.44	Calculated Property
Cp,gas	388.23	J/mol×K	919.22	Calculated Property
Cp,gas	402.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N-Allyl O-propyl thiocarbamate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.