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| CAS No.: | 26635-64-3 |
|---|---|
| Name: | Isooctane |
| Molecular Structure: | |
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| Formula: | C8H18 |
| Molecular Weight: | 114.23 |
| Synonyms: | Heptane, 2-methyl-; |
| EINECS: | 247-861-0 |
| Density: | 0.71 g/cm3 |
| Melting Point: | -105℃ |
| Boiling Point: | 117.772 °C at 760 mmHg |
| Flash Point: | 4.444 °C |
| Appearance: | Clear liquid |
| PSA: | 0.00000 |
| LogP: | 3.07860 |
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Specification
The Isooctane, with the CAS registry number 26635-64-3, is also known as Heptane, 2-methyl-. This chemical's molecular formula is C8H18 and molecular weight is 114.23. Its EINECS number is 247-861-0. What's more, its systematic name is 2-Methylheptane.
Physical properties of Isooctane are: (1)ACD/LogP: 4.627; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.63 ; (4) ACD/LogD (pH 7.4): 4.63; (5)ACD/BCF (pH 5.5): 1935.06; (6)ACD/BCF (pH 7.4): 1935.06; (7)ACD/KOC (pH 5.5): 7838.14; (8)ACD/KOC (pH 7.4): 7838.14; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.401; (13)Molar Refractivity: 39.07 cm3; (14)Molar Volume: 160.966 cm3; (15)Polarizability: 15.489×10-24cm3; (16)Surface Tension: 21.8 dyne/cm; (17)Density: 0.71 g/cm3; (18)Flash Point: 4.444 °C; (19)Enthalpy of Vaporization: 33.26 kJ/mol; (20)Boiling Point: 117.772 °C at 760 mmHg; (21)Vapour Pressure: 20.5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CCCCC
(2)Std. InChI: InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
(3)Std. InChIKey: JVSWJIKNEAIKJW-UHFFFAOYSA-N