Ads on ChemSpider

ChemZoo Consultancy Services

SKS Science Products

Place Your Ad Here

This record is deprecated and may be removed soon.

Please login to be able to add spectra, identifiers, links and publications.

Comments
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	10188478
Empirical Formula:	C₂H₄O₂
Molecular Weight:	60.052
Nominal Mass:	60 Da
Average Mass:	60.052 Da
Monoisotopic Mass:	60.021129 Da

Systematic Name:

acetic acid

SMILES:

CC(O)=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ALOGPS: -0.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.07	ACD/LogD (pH 7.4):	-2.86
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	2.73	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	37.3 Å²
Index of Refraction:	1.375	Molar Refractivity:	12.87 cm³
Molar Volume:	56.1 cm³	Polarizability:	5.1 10^-24cm³
Surface Tension:	31.9 dyne/cm	Density:	1.068 g/cm³
Flash Point:	40 °C	Enthalpy of Vaporization:	23.7 kJ/mol
Boiling Point:	117.1 °C at 760 mmHg	Vapour Pressure:	13.9 mmHg at 25°C