ChemSpider 2D Image | (1R,5S)-3,3,5-Trimethylcyclohexyl (1S,5R)-3,3,5-trimethylcyclohexyl phthalate | C26H38O4

(1R,5S)-3,3,5-Trimethylcyclohexyl (1S,5R)-3,3,5-trimethylcyclohexyl phthalate

  • Molecular FormulaC26H38O4
  • Average mass414.578 Da
  • Monoisotopic mass414.277008 Da
  • ChemSpider ID24589966

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,5S)-3,3,5-Trimethylcyclohexyl (1S,5R)-3,3,5-trimethylcyclohexyl phthalate [ACD/IUPAC Name]
(1R,5S)-3,3,5-Trimethylcyclohexyl-(1S,5R)-3,3,5-trimethylcyclohexyl-phthalat [German] [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid, (1R,5S)-3,3,5-trimethylcyclohexyl (1S,5R)-3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
Phtalate de (1R,5S)-3,3,5-triméthylcyclohexyle et de (1S,5R)-3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
[245652-82-8] [RN]
1-O-[(1S,5R)-3,3,5-trimethylcyclohexyl] 2-O-[(1R,5S)-3,3,5-trimethylcyclohexyl] benzene-1,2-dicarboxylate
245652-82-8 [RN]
Bis(trans-3,3,5-trimethylcyclohexyl) Phthalate
BIS(TRANS-3,3,5-TRIMETHYLCYCLOHEXYL)PHTHALATE
MFCD00070481

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 466.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 219.7±19.6 °C
Index of Refraction: 1.526
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.81
ACD/LogD (pH 5.5): 8.07
ACD/BCF (pH 5.5): 802369.88
ACD/KOC (pH 5.5): 586031.50
ACD/LogD (pH 7.4): 8.07
ACD/BCF (pH 7.4): 802369.88
ACD/KOC (pH 7.4): 586031.50
Polar Surface Area: 53 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 387.6±5.0 cm3

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