Chemical Properties of Isobornyl acetate (CAS 125-12-2)

InChI

InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1

InChI Key

KGEKLUUHTZCSIP-SQLBVSGCSA-N

Formula

C12H20O2

SMILES

CC(=O)OC1CC2CCC1(C)C2(C)C

Molecular Weight¹

196.29

CAS

125-12-2

Other Names

• Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo-
• Isoborneol, acetate
• Acetic acid, isobornyl ester
• Pichtosin
• Pichtosine
• Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
• exo-Bornyl acetate
• 2-Bornyl acetate, exo-
• exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate
• endo-Bornyl acetate
• (+)-Bornyl acetate = Isobornyl acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-100.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-406.57	kJ/mol	Joback Calculated Property
ΔfusH°	13.34	kJ/mol	Joback Calculated Property
ΔvapH°	48.54	kJ/mol	Joback Calculated Property
log10WS	-2.88		Crippen Calculated Property
logPoct/wat	2.764		Crippen Calculated Property
McVol	165.660	ml/mol	McGowan Calculated Property
Pc	2462.92	kPa	Joback Calculated Property
Inp	[1256.00; 1317.00]
Inp	1275.20		NIST
Inp	Outlier 1258.00		NIST
Inp	1268.00		NIST
Inp	1302.00		NIST
Inp	1290.00		NIST
Inp	1262.00		NIST
Inp	1275.00		NIST
Inp	1268.00		NIST
Inp	Outlier 1256.00		NIST
Inp	1288.00		NIST
Inp	1288.00		NIST
Inp	1287.00		NIST
Inp	1287.00		NIST
Inp	1286.00		NIST
Inp	1268.00		NIST
Inp	1290.00		NIST
Inp	1283.00		NIST
Inp	1278.00		NIST
Inp	1294.00		NIST
Inp	1262.00		NIST
Inp	1284.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1265.00		NIST
Inp	1285.00		NIST
Inp	1285.60		NIST
Inp	1288.00		NIST
Inp	1289.30		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	Outlier 1261.00		NIST
Inp	1267.00		NIST
Inp	1287.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1282.00		NIST
Inp	1284.00		NIST
Inp	1289.00		NIST
Inp	1302.00		NIST
Inp	1286.00		NIST
Inp	1282.70		NIST
Inp	1278.00		NIST
Inp	1268.00		NIST
Inp	1292.30		NIST
Inp	1287.00		NIST
Inp	1289.00		NIST
Inp	1290.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1287.00		NIST
Inp	1285.00		NIST
Inp	1286.00		NIST
Inp	1287.00		NIST
Inp	1283.00		NIST
Inp	1290.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1283.00		NIST
Inp	1280.00		NIST
Inp	1279.00		NIST
Inp	1285.00		NIST
Inp	1275.00		NIST
Inp	1286.00		NIST
Inp	Outlier 1259.00		NIST
Inp	1285.00		NIST
Inp	1296.00		NIST
Inp	1296.00		NIST
Inp	1284.00		NIST
Inp	1281.00		NIST
Inp	1282.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1285.00		NIST
Inp	1292.00		NIST
Inp	1285.00		NIST
Inp	1262.00		NIST
Inp	1285.00		NIST
Inp	1296.00		NIST
Inp	Outlier 1305.00		NIST
Inp	1279.00		NIST
Inp	1274.00		NIST
Inp	1265.00		NIST
Inp	1266.00		NIST
Inp	1280.00		NIST
Inp	1286.00		NIST
Inp	1285.00		NIST
Inp	1262.00		NIST
Inp	1286.00		NIST
Inp	1282.00		NIST
Inp	1270.00		NIST
Inp	Outlier 1317.00		NIST
Inp	1279.00		NIST
Inp	1281.00		NIST
Inp	1272.00		NIST
Inp	1282.20		NIST
Inp	1275.00		NIST
Inp	1279.00		NIST
Inp	1268.00		NIST
Inp	1286.00		NIST
Inp	1285.00		NIST
Inp	1277.00		NIST
Inp	1270.00		NIST
Inp	Outlier 1304.00		NIST
Inp	1286.00		NIST
Inp	1285.00		NIST
Inp	1275.00		NIST
Inp	1288.00		NIST
Inp	Outlier 1304.00		NIST
Inp	1285.00		NIST
Inp	1273.00		NIST
Inp	1285.00		NIST
Inp	1301.70		NIST
Inp	1279.00		NIST
Inp	1273.00		NIST
Inp	1278.00		NIST
Inp	1279.00		NIST
Inp	1275.20		NIST
Inp	1268.00		NIST
Inp	1288.00		NIST
I	[1549.00; 1625.00]
I	Outlier 1625.00		NIST
I	Outlier 1623.00		NIST
I	1554.00		NIST
I	1582.00		NIST
I	1552.00		NIST
I	1568.00		NIST
I	1570.00		NIST
I	1565.00		NIST
I	1559.00		NIST
I	1568.00		NIST
I	1580.00		NIST
I	1582.00		NIST
I	1562.00		NIST
I	1584.00		NIST
I	1571.00		NIST
I	1549.00		NIST
I	1583.00		NIST
I	1577.00		NIST
I	1582.00		NIST
I	1584.00		NIST
I	1613.00		NIST
I	1584.00		NIST
I	1574.00		NIST
I	1584.00		NIST
I	1554.00		NIST
Tboil	559.14	K	Joback Calculated Property
Tc	774.82	K	Joback Calculated Property
Tfus	368.84	K	Joback Calculated Property
Vc	0.631	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.90; 536.18]	J/mol×K	[559.14; 774.82]
Cp,gas	437.90	J/mol×K	559.14	Joback Calculated Property
Cp,gas	456.54	J/mol×K	595.09	Joback Calculated Property
Cp,gas	474.00	J/mol×K	631.03	Joback Calculated Property
Cp,gas	490.47	J/mol×K	666.98	Joback Calculated Property
Cp,gas	506.18	J/mol×K	702.93	Joback Calculated Property
Cp,gas	521.34	J/mol×K	738.88	Joback Calculated Property
Cp,gas	536.18	J/mol×K	774.82	Joback Calculated Property
ΔvapH	56.10	kJ/mol	427.00	NIST

Similar Compounds

Find more compounds similar to Isobornyl acetate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.