Polybutadiene, predominantly 1,2-addition, approx. 90% 1,2-vinyl

Catalog Number

ACM9003172-15

Product Name

Polybutadiene, predominantly 1,2-addition, approx. 90% 1,2-vinyl

Structure

CAS

9003-17-2

Category

Polymers

Description

Butadiene is a colorless gas with an aromatic odor. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air and a flame can flash back to the source of leak very easily. It can asphyxiate by the displacement of air. It must be shipped inhibited as butadiene is liable to polymerization. If polymerization occurs in the container, it may violently rupture. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used to make synthetic rubber and plastics, and to make other chemicals.;GasVapor; Liquid; OtherSolid, GasVapor; OtherSolid, Liquid;Liquid;COLOURLESS COMPRESSED LIQUEFIED GAS WITH CHARACTERISTIC ODOUR.;Colorless gas with a mild aromatic or gasoline-like odor.;Colorless gas with a mild aromatic or gasoline-like odor. [Note: A liquid below 24°F. Shipped as a liquefied compressed gas.]

IUPAC Name

buta-1,3-diene

Molecular Weight

54.09g/mol

Molecular Formula

C4H6;CH2=(CH)2=CH2;CH2CHCHCH2;C4H6

Canonical SMILES

C=CC=C

InChI

InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

InChI Key

KAKZBPTYRLMSJV-UHFFFAOYSA-N

Boiling Point

24.1 °F at 760 mm Hg (NTP, 1992);-4.4 °C;-4.5 °C;-4 °C;24°F;24°F

Melting Point

-164 °F (NTP, 1992);-108.9 °C;-108.966 °C;-108.9°C;-109 °C;-164°F;-164°F

Flash Point

-105 °F (NTP, 1992);Gas;-76 °C c.c.;-105°F;NA (Gas) -105°F (Liquid)

Density

0.621 at 68 °F (USCG, 1999);0.6149 g/cu cm at 25 °C;Relative density (water = 1): 0.6;0.621 at 68°F;0.65 (Liquid at 24°F);1.88(relative gas density)

Solubility

Insoluble (NTP, 1992);0.01 M;In water, 735 mg/L at 20 °C;Slightly soluble in methanol, ethanol; soluble in organic solvents such as carbon tetrachloride; alcohol dissolves about 40 vols at room temp.;Soluble in ethanol, ether, benzene; very soluble in acetone;0.735 mg/mL at 25 °C;Solubility in water, g/100ml: 0.1 (none);Insoluble

Color/Form

Colorless gas ... [Note: A liquid below 24 degrees F. Shipped as a liquefied compressed gas]

Complexity

21

Corrosivity

Non-corrosive

Covalently-Bonded Unit Count

1

EC Number

203-450-8;271-039-0;618-356-6

Exact Mass

54.04695g/mol

Formal Charge

0

Heat of Vaporization

20.86 kJ/mol 25 °C; 22.47 kJ/mol at -4.41 °C

Heavy Atom Count

4

ICSC Number

0017

Log P

1.99 (LogP);log Kow = 1.99;1.99;1.99

MeSH Entry Terms

1,3-butadiene;butadiene;divinyl

Monoisotopic Mass

54.04695g/mol

Odor

MIldly aromatic odor;Mild aromatic or gasoline-like odor

Other Experimental

Dimerizes to 4-vinylcyclohexane;Adiabatic calorimetry performed on butadiene-derived popcorn polymer samples from industrial facilities has revealed exothermic behavior accompanied by non-condensible gas production, indicative of possible decomposition, at elevated temperatures. In the presence of low concentrations of 1,3-butadiene, reactivity is observed at temperatures of 60-70 degrees C; that is, 20-30 degrees C below those usually seen for butadiene alone. Once the butadiene is consumed, the reaction behavior reverts to that of the popcorn polymer alone. At higher butadiene concentrations, the low temperature reaction persists, eventually merging with typical butadiene behavior. The butadiene reactivity with popcorn polymer is attributed to polymerization reaction at free radical sites in the popcorn polymer. Different popcorn polymer samples exhibit distinct extents of reactivity, presumably depending on the nature and concentration of the free radical sites and the structure of the material. Uninhibited butadiene exposed to 100 psia air, which may act to generate peroxide species, shows a small, additional exotherm around 50-80 degrees C. Contact of butadiene with lauroyl peroxide, providing free radicals upon decomposition, generates an exotherm at temperatures as low as 60 degrees C.;LIQUID SURFACE TENSION: 13.4 DYNES/CM AT 20 °C; LIQUID-WATER INTERFACIAL TENSION: (EST) 67 DYNES/CM AT 22 °C; VAPOR (GAS) SPECIFIC GRAVITY: 1.9 AT 20 °C; RATIO OF SPECIFIC HEATS OF VAPOR (GAS): 1.1; LATENT HEAT OF VAPORIZATION: 100 CAL/G; HEAT OF COMBUSTION: -10560 CAL/G; HEAT OF POLYMERIZATION: -305 CAL/G;1 mg/cu m = 0.45 ppm; 1 ppm = 2.25 mg/cu m;Specific volume at 21.1 °C, 101.325 kPa: 430.6 cu d/kg; 6.9 cu ft/lb;Absolute density, gas at 101.325 kPa at 0 °C: 2.428 kg/cu m; Relative density, gas at 101.325 kPa at 0 °C (air = 1): 1.878; Density, liquid at saturation pressure at 20 °C: 0.621 kg/l; Critical density: 0.245 kg/cu m;Critical compressibility factor: 0.270;Molar specific heat, gas at 101.325 kPa at 25 deg, at constant pressure: 82.132 J/mol K; 0.363 kcal/kg K; at constant volume: 73.803 J/mol K; 0.326 kcal/kg K;Enthalpy of fusion: 7.98 kJ/mol;LIQUEFIED COMPRESSED GAS;Colorless liquid at -4.7 °C;Henry's Law constant = 7.36X10-2 atm-cu m/mole at 25 °C /Calculated from the atmospheric vapor pressure (760 mm Hg since it is a gas) and water solubility/;Hydroxyl radical reaction rate constant = 6.93X10-11 cu cm/molecule-sec at 25 °C;Ozone reaction rate constant = 6.24X10-18 cu cm/molecule-sec at 25 °C;Nitrate radical reaction rate constant = 1.00X10-13 cu cm/molecule-sec at 25 °C

Refractive Index

Index of refraction: 1.4292 at 25 °C

Rotatable Bond Count

1

RTECS Number

EI9275000

Stability

Stable under recommended storage conditions. Test for peroxide formation before using or discard after 3 months.;... Polymerizes readily, particularly if oxygen is present ... the commercial material contains an inhibitor to prevent spontaneous polymerization during shipment or storage.

UNII

JSD5FGP5VD

UN Number

1010;1010;1010;1010

Vapor Density

1.87 (NTP, 1992) (Relative to Air);1.87 (Air = 1);Relative vapor density (air = 1): 1.9;1.88

Vapor Pressure

1840 mm Hg at 70 °F ; 760 mm Hg at 23.9° F (NTP, 1992);2.11e+03 mmHg;273.6 kPa (2,052 mm Hg) at 25 °C;Vapor pressure, kPa at 20 °C: 245;2.4 atm;2.4 atm

Viscosity

Gas at 101.325 kPa at 20 °C: 0.00754 cP; Liquid at -40 °C: 0.33 cP

XLogP3

2

MSDS

COA

Spec Sheet