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| CAS No.: | 698-71-5 |
|---|---|
| Name: | 3-ETHYL-5-METHYLPHENOL |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C9H12O |
| Molecular Weight: | 136.194 |
| Synonyms: | m-Cresol,5-ethyl- (7CI,8CI);3-Ethyl-5-methylphenol;3-Methyl-5-ethylphenol;NSC 62673;NSC 8885; |
| EINECS: | 211-818-4 |
| Density: | 0.994 g/cm3 |
| Melting Point: | 55°C |
| Boiling Point: | 232.8 °C at 760 mmHg |
| Flash Point: | 103.5 °C |
| Solubility: | 2.315g/L(25 oC) |
| PSA: | 20.23000 |
| LogP: | 2.26300 |
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- Total:37 Page 1 of 1 1
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Specification
The 3-Ethyl-5-methylphenol, with the cas registry number 698-71-5 and EINECS registry number 211-818-4, is also called 1-Hydroxy-3-methyl-5-ethylbenzene. And the molecular formula of the chemical is C9H12O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 99.87; (6)ACD/BCF (pH 7.4): 99.7; (7)ACD/KOC (pH 5.5): 939.28; (8)ACD/KOC (pH 7.4): 937.73; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 42.5 cm3; (15)Molar Volume: 136.9 cm3; (16)Polarizability: 16.85×10-24cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 0.994 g/cm3; (19)Flash Point: 103.5 °C; (20)Enthalpy of Vaporization: 48.85 kJ/mol; (21)Boiling Point: 232.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0381 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1cc(cc(c1)CC)C
(2)InChI: InChI=1/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
(3)InChIKey: XTCHLXABLZQNNN-UHFFFAOYAA