Chemical Properties of Iprobenfos (CAS 26087-47-8)

InChI

InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

InChI Key

FCOAHACKGGIURQ-UHFFFAOYSA-N

Formula

C13H21O3PS

SMILES

CC(C)OP(=O)(OC(C)C)SCc1ccccc1

Molecular Weight¹

288.34

CAS

26087-47-8

Other Names

• Kitazin P
• Phosphorothioic acid, O,O-bis(1-methylethyl) S-(phenylmethyl) ester
• Phosphorothioic acid, S-benzyl O,O-diisopropyl ester
• IBP
• Kitazin L
• O,O-Diisopropyl S-Benzyl phosphorothioate
• O,O-Diisopropyl S-benzyl thiophosphate
• S-Benzyl O,O-diisopropyl phosphorothioate
• S-Benzyl O,O-diisopropyl thiophosphate
• Iprofenfos
• O,O-Diisopropyl S-benzyl phosphorothiolate
• Ricid II
• Ricid P
• S-benzyl diisopropyl phosphorothioate

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-560.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
logPoct/wat	4.878		Crippen Calculated Property
McVol	224.690	ml/mol	McGowan Calculated Property
Inp	[1783.00; 1859.00]
Inp	1838.00		NIST
Inp	1820.00		NIST
Inp	1859.00		NIST
Inp	1805.00		NIST
Inp	1845.00		NIST
Inp	1838.00		NIST
Inp	Outlier 1783.00		NIST
Inp	1820.00		NIST
Inp	1859.00		NIST
Inp	1845.00		NIST
Inp	1838.00		NIST
I	2534.00		NIST
Tboil	580.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Iprobenfos.

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
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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