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_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.92	kJ/mol	Joback Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.764		Crippen Calculated Property
McVol	165.660	ml/mol	McGowan 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
Ip	[1549.00; 1625.00]
Ip	Outlier 1625.00		NIST
Ip	Outlier 1623.00		NIST
Ip	1554.00		NIST
Ip	1582.00		NIST
Ip	1552.00		NIST
Ip	1568.00		NIST
Ip	1570.00		NIST
Ip	1565.00		NIST
Ip	1559.00		NIST
Ip	1568.00		NIST
Ip	1580.00		NIST
Ip	1582.00		NIST
Ip	1562.00		NIST
Ip	1584.00		NIST
Ip	1571.00		NIST
Ip	1549.00		NIST
Ip	1583.00		NIST
Ip	1577.00		NIST
Ip	1582.00		NIST
Ip	1584.00		NIST
Ip	1613.00		NIST
Ip	1584.00		NIST
Ip	1574.00		NIST
Ip	1584.00		NIST
Ip	1554.00		NIST
Tboil	491.46	K	Relay (1.0) Calculated Property
Tfus	346.06	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.28; 635.76]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.76320e+02
Coefficient B			1.91208e+00
Coefficient C			-1.88280e-03
Coefficient D			7.82800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.28	J/mol×K	273.00	Calculated Property
Cp,gas	299.14	J/mol×K	353.78	Calculated Property
Cp,gas	363.28	J/mol×K	434.56	Calculated Property
Cp,gas	416.16	J/mol×K	515.33	Calculated Property
Cp,gas	460.26	J/mol×K	596.11	Calculated Property
Cp,gas	498.06	J/mol×K	676.89	Calculated Property
Cp,gas	532.04	J/mol×K	757.67	Calculated Property
Cp,gas	564.66	J/mol×K	838.44	Calculated Property
Cp,gas	598.41	J/mol×K	919.22	Calculated Property
Cp,gas	635.76	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isobornyl acetate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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