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108268-27-5

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Basic Information
CAS No.: 108268-27-5
Name: (S,S)-(+)-1,2-CYCLOHEPTANEDIOL
Article Data: 54
Molecular Structure:
Molecular Structure of 108268-27-5 ((S,S)-(+)-1,2-CYCLOHEPTANEDIOL)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: 1,2-Cycloheptanediol,(1S-trans)-;(+)-trans-Cycloheptane-1,2-diol;(1S-trans)-1,2-Cycloheptanediol;(S,S)-1,2-Cycloheptanediol;
Density: 1.102 g/cm3
Boiling Point: 248.899 °C at 760 mmHg
Flash Point: 118.804 °C
PSA: 40.46000
LogP: 0.67230
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Specification

The 1,2-Cycloheptanediol,(1S,2S)-, with CAS registry number 108268-27-5, has the systematic name of (1S,2S)-cycloheptane-1,2-diol. Besides this, it is also called 1,2-Cycloheptanediol, trans-. And the chemical formula of this chemical is C7H14O2.

Physical properties of 1,2-Cycloheptanediol,(1S,2S)-: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 59; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 35.463 cm3; (15)Molar Volume: 118.166 cm3; (16)Polarizability: 14.059×10-24cm3; (17)Surface Tension: 38.181 dyne/cm; (18)Density: 1.102 g/cm3; (19)Flash Point: 118.804 °C; (20)Enthalpy of Vaporization: 56.479 kJ/mol; (21)Boiling Point: 248.899 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]1CCCCC[C@@H]1O
(2)InChI: InChI=1/C7H14O2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/t6-,7-/m0/s1
(3)InChIKey: DCYPPXGEIQTVPI-BQBZGAKWBQ
(4)Std. InChI: InChI=1S/C7H14O2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/t6-,7-/m0/s1
(5)Std. InChIKey: DCYPPXGEIQTVPI-BQBZGAKWSA-N