142-62-1 - ChemicalBook India

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	Caproic acid appears as a white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.
Color/Form	Oily liquid
Odor	Characteristic goat-like odor
Boiling Point	396 to 397 °F at 760 mmHg (NTP, 1992)
Melting Point	27 °F (NTP, 1992)
Flash Point	220 °F (NTP, 1992)
Solubility	5 to 10 mg/mL at 72 °F (NTP, 1992)
Density	0.927 (USCG, 1999) - Less dense than water; will float
Vapor Density	4.01 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure	0.2 mmHg at 68 °F ; 1 mmHg at 158 °F; 20 mmHg at 233.2 °F (NTP, 1992)
LogP	log Kow = 1.92
Henry's Law Constant	Henry's Law constant = 7.58X10-7 atm cu m/mol at 25 °C
Autoignition Temperature	716 °F (NTP, 1992)
Decomposition	When heated to decomposition it emits acrid smoke and fumes.
Viscosity	3.23 mPa.s at 20 °C
Heat of Combustion	-3,492.4 KJ/mol (liquid)
Surface Tension	23.4 mN/m at 70 °C
Odor Threshold	Odor Threshold Low: 6000.0 [mmHg] Odor threshold (100% recognition) from CHEMINFO
Refractive Index	Index of refraction: 1.4170 at 20 C/D
Dissociation Constants	pKa = 4.88
Collision Cross Section	128.54 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index	973 962 988 951 956 988 983 996 992 982 948 992 967 1010 975 981 968 957 950 974 999 958 1007 978 1006 1011 1000 1013 1005 1005 983 1008 966 995 965 1007 1005 1005 975 964 981 981 975 961 970 997
Other Experimental Properties	Heat of formation: -584.0 KJ/mol; Specific heat 2.33 J/g
Chemical Classes	Other Classes -> Organic Acids

SAFETY INFORMATION

Signal word	Danger
Pictogram(s)	Corrosion Corrosives GHS05 Skull and Crossbones Acute Toxicity GHS06
GHS Hazard Statements	H302:Acute toxicity,oral H311:Acute toxicity,dermal H314:Skin corrosion/irritation
Precautionary Statement Codes	P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight	116.16 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	116.083729621 g/mol
Monoisotopic Mass	116.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	68.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

PRODUCT INTRODUCTION

description

Caproic acid appears as a white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.