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Phosphonic acid,P-dodecyl-, diethyl ester

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Name

Phosphonic acid,P-dodecyl-, diethyl ester

EINECS 225-429-2
CAS No. 4844-38-6 Density 0.929 g/cm3
PSA 45.34000 LogP 6.17340
Solubility N/A Melting Point N/A
Formula C16H35O3P Boiling Point 379.9 °C at 760 mmHg
Molecular Weight 306.426 Flash Point 197.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4844-38-6 (DIETHYL(1-DODECYL)PHOSPHONATE) Hazard Symbols IrritantXi
Synonyms

Phosphonicacid, dodecyl-, diethyl ester (6CI,7CI,8CI,9CI);Diethyl dodecylphosphonate;NSC 75265;PAE 12;

Article Data 12

Phosphonic acid,P-dodecyl-, diethyl ester Specification

The CAS register number of Phosphonic acid,P-dodecyl-, diethyl ester is 4844-38-6. It also can be called as Diethyl dodecylphosphonate and the IUPAC name about this chemical is 1-diethoxyphosphoryldodecane. The molecular formula about this chemical is C16H35O3P and the molecular weight is 306.42. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.

Physical properties about Phosphonic acid,P-dodecyl-, diethyl ester are: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.13; (4)ACD/LogD (pH 7.4): 6.13; (5)ACD/BCF (pH 5.5): 26865.77; (6)ACD/BCF (pH 7.4): 26865.77; (7)ACD/KOC (pH 5.5): 51523.53; (8)ACD/KOC (pH 7.4): 51523.53; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 45.34 Å2; (12)Index of Refraction: 1.438; (13)Molar Refractivity: 86.53 cm3; (14)Molar Volume: 329.5 cm3; (15)Polarizability: 34.3x10-24cm3; (16)Surface Tension: 31.4 dyne/cm; (17)Density: 0.929 g/cm3; (18)Flash Point: 197.1 °C; (19)Enthalpy of Vaporization: 60.34 kJ/mol; (20)Boiling Point: 379.9 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)CCCCCCCCCCCC
(2)InChI: InChI=1/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3
(3)InChIKey: LRIWHHSVZCKNJL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3
(5)Std. InChIKey: LRIWHHSVZCKNJL-UHFFFAOYSA-N

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