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CAS No.: | 4844-38-6 |
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Name: | DIETHYL(1-DODECYL)PHOSPHONATE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C16H35O3P |
Molecular Weight: | 306.426 |
Synonyms: | Phosphonicacid, dodecyl-, diethyl ester (6CI,7CI,8CI,9CI);Diethyl dodecylphosphonate;NSC 75265;PAE 12; |
EINECS: | 225-429-2 |
Density: | 0.929 g/cm3 |
Boiling Point: | 379.9 °C at 760 mmHg |
Flash Point: | 197.1 °C |
Hazard Symbols: | Xi |
PSA: | 45.34000 |
LogP: | 6.17340 |
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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