(4-methylphenyl)methyl 3-(azepane-1-sulfonyl)benzoate | Chemical Details

ID	WDJHZIKURPHYGN-UHFFFAOYSA-N
Formula	C21H25NO4S
IUPAC Name	(4-methylphenyl)methyl 3-(azepane-1-sulfonyl)benzoate
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers

Standard InChI (User Input)	InChI=1S/C21H25NO4S/c1-17-9-11-18(12-10-17)16-26-21(23)19-7-6-8-20(15-19)27(24,25)22-13-4-2-3-5-14-22/h6-12,15H,2-5,13-14,16H2,1H3
Standard InChIKey (User Input)	InChIKey=WDJHZIKURPHYGN-UHFFFAOYSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers	(4-methylphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate \| 3-(1-azepanylsulfonyl)benzoic acid (4-methylphenyl)methyl ester \| 3-(azepan-1-ylsulfonyl)benzoic acid (4-methylbenzyl) ester \| ZINC03425639 \| T5569390

Property

Value

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Accuracy

Absolute Entropy of Ideal Gas at 298.15K and 1bar	-	-	-
Acentric Factor	-	-	-
Critical Compressibility Factor	-	-	-
Critical Pressure	-	-	-
Critical Temperature	-	-	-
Critical Volume	-	-	-
Enthalpy of Formation for Ideal Gas at 298.15K	-	-	-
Liquid Molar Volume at 298.15K	-	-	-
Molecular Weight	-	-	-
Net Standard State Enthalpy of Combustion at 298.15K	-	-	-
Normal Boiling Point	-	-	-
Melting Point	-	-	-
Refractive Index	-	-	-
Solubility Parameter at 298.15K	-	-	-
Standard State Absolute Entropy at 298.15K and 1bar	-	-	-
Standard State Enthalpy of Formation at 298.15K and 1bar	-	-	-
Magnetic Susceptibility	-	-	-
Polarizability	-	-	-
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Lower Flammability Limit Temperature	-	-	-
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Upper Flammability Limit Temperature	-	-	-
Upper Flammability Limit Volume Percent	-	-	-
Liquid Density at Normal Boiling Point	-	-	-
Heat of Vaporization at 298.15K	-	-	-
Heat of Vaporization at Normal Boiling Point	-	-	-
Water Solubility	-	-	-

1. Parity plot representing estimated values (x-axes) against the experimental values (y-axes) with the y=x line as a reference. If the estimated and experimental values agree, they should lie close to the y=x line. Upper and lower bar line (I) represents the experimental error range.	2. Statistical analysis representing the degree of agreement. The middle bar shows the portion of the estimated values within the experimental error range. The percentage of the middle bar indicates the level of estimation accuracy in general.