Chemical Properties of Pencycuron (CAS 66063-05-6)

InChI

InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)

InChI Key

OGYFATSSENRIKG-UHFFFAOYSA-N

Formula

C19H21ClN2O

SMILES

O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1

Molecular Weight¹

328.84

CAS

66063-05-6

Other Names

• 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
• Bay NTN 19701
• Monceren
• N-((4-Chlorophenyl)methyl)-N-cyclopentyl-N'-phenylurea
• Trotis
• Urea, N-[(4-chlorophenyl)methyl]-N-cyclopentyl-N'-phenyl-
• [(Chlorophenyl)-methyl]-N-cyclopentyl-N'-phenylurea

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.51	kJ/mol	Joback Calculated Property
log10WS	[-5.92; -5.91]
log10WS	-5.91		Aq. Solubility Prediction
log10WS	-5.92		Estimated Solubility
logPoct/wat	5.317		Crippen Calculated Property
McVol	253.960	ml/mol	McGowan Calculated Property
Inp	[1690.00; 1690.00]
Inp	1690.00		NIST
Inp	1690.00		NIST
Tfus	376.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[309.38; 814.97]	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			-1.20029e+02
Coefficient B			1.90210e+00
Coefficient C			-1.29546e-03
Coefficient D			3.28360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	309.38	J/mol×K	273.00	Calculated Property
Cp,gas	405.29	J/mol×K	353.78	Calculated Property
Cp,gas	488.85	J/mol×K	434.56	Calculated Property
Cp,gas	561.09	J/mol×K	515.33	Calculated Property
Cp,gas	623.05	J/mol×K	596.11	Calculated Property
Cp,gas	675.77	J/mol×K	676.89	Calculated Property
Cp,gas	720.28	J/mol×K	757.67	Calculated Property
Cp,gas	757.62	J/mol×K	838.44	Calculated Property
Cp,gas	788.84	J/mol×K	919.22	Calculated Property
Cp,gas	814.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pencycuron.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
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