Chemical Properties of 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R)- (CAS 1461-03-6)

InChI

InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1

InChI Key

LCOSCMLXPAQCLQ-CQSZACIVSA-N

Formula

C15H24

SMILES

CC1=CC2C(=C(C)CCCC2(C)C)CC1

Molecular Weight¹

204.35

CAS

1461-03-6

Other Names

• «beta»-Himachalene
• 1H-Benzocycloheptene, 2,4a«beta»,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (+)-
• (+)-«beta»-Himachalene
• 3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[a]cycloheptene-, (R)-
• 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (4aR)-
• Himachalene

• 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).
• 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°	161.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-141.74	kJ/mol	Joback Calculated Property
ΔfusH°	15.35	kJ/mol	Joback Calculated Property
ΔvapH°	51.09	kJ/mol	Joback Calculated Property
log10WS	-5.11		Crippen Calculated Property
logPoct/wat	4.869		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Pc	2064.24	kPa	Joback Calculated Property
Inp	[1457.00; 1550.00]
Inp	1498.50		NIST
Inp	Outlier 1546.50		NIST
Inp	Outlier 1544.00		NIST
Inp	1491.00		NIST
Inp	1498.00		NIST
Inp	1499.00		NIST
Inp	1517.00		NIST
Inp	1500.00		NIST
Inp	1497.00		NIST
Inp	1499.00		NIST
Inp	1503.00		NIST
Inp	1500.00		NIST
Inp	1491.00		NIST
Inp	1497.00		NIST
Inp	1501.00		NIST
Inp	1490.00		NIST
Inp	1495.00		NIST
Inp	1505.00		NIST
Inp	1499.00		NIST
Inp	1499.00		NIST
Inp	1516.00		NIST
Inp	1499.00		NIST
Inp	1499.00		NIST
Inp	1499.00		NIST
Inp	1479.00		NIST
Inp	Outlier 1538.00		NIST
Inp	1515.00		NIST
Inp	1511.80		NIST
Inp	1505.00		NIST
Inp	1478.00		NIST
Inp	1506.00		NIST
Inp	1505.00		NIST
Inp	1508.00		NIST
Inp	1500.00		NIST
Inp	1497.00		NIST
Inp	1497.00		NIST
Inp	1504.00		NIST
Inp	1495.00		NIST
Inp	1500.00		NIST
Inp	1497.00		NIST
Inp	1502.00		NIST
Inp	1497.00		NIST
Inp	1505.00		NIST
Inp	Outlier 1457.00		NIST
Inp	1493.00		NIST
Inp	1501.00		NIST
Inp	1499.00		NIST
Inp	1500.00		NIST
Inp	Outlier 1542.00		NIST
Inp	Outlier 1542.00		NIST
Inp	Outlier 1542.00		NIST
Inp	Outlier 1550.00		NIST
Inp	1485.00		NIST
Inp	1494.00		NIST
Inp	1494.00		NIST
Inp	1500.00		NIST
Inp	1501.00		NIST
Inp	1500.00		NIST
Inp	1527.00		NIST
Inp	1527.00		NIST
Inp	1504.00		NIST
Inp	1509.00		NIST
Inp	1488.00		NIST
Inp	1494.00		NIST
Inp	1494.00		NIST
Inp	1501.00		NIST
Inp	1510.00		NIST
Inp	1497.00		NIST
Inp	1499.00		NIST
Inp	1498.00		NIST
Inp	1500.00		NIST
Inp	1515.00		NIST
Inp	1498.50		NIST
Inp	1505.00		NIST
Inp	Outlier 1457.00		NIST
Inp	Outlier 1542.00		NIST
Inp	1494.00		NIST
Inp	1504.00		NIST
Inp	1501.00		NIST
I	[1684.00; 1752.00]
I	1736.00		NIST
I	1736.00		NIST
I	1738.00		NIST
I	1717.00		NIST
I	Outlier 1752.00		NIST
I	1706.00		NIST
I	1704.00		NIST
I	1717.00		NIST
I	1706.00		NIST
I	1713.00		NIST
I	1718.00		NIST
I	1718.00		NIST
I	1705.00		NIST
I	Outlier 1684.00		NIST
I	1718.00		NIST
I	1711.00		NIST
I	1718.00		NIST
I	1718.00		NIST
I	1715.00		NIST
I	1740.00		NIST
I	1742.00		NIST
I	1729.00		NIST
I	1715.00		NIST
I	1706.00		NIST
I	1736.00		NIST
I	1718.00		NIST
I	1711.00		NIST
Tboil	590.93	K	Joback Calculated Property
Tc	818.95	K	Joback Calculated Property
Tfus	340.07	K	Joback Calculated Property
Vc	0.720	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[502.99; 620.59]	J/mol×K	[590.93; 818.95]
Cp,gas	502.99	J/mol×K	590.93	Joback Calculated Property
Cp,gas	525.43	J/mol×K	628.93	Joback Calculated Property
Cp,gas	546.54	J/mol×K	666.94	Joback Calculated Property
Cp,gas	566.46	J/mol×K	704.94	Joback Calculated Property
Cp,gas	585.34	J/mol×K	742.94	Joback Calculated Property
Cp,gas	603.34	J/mol×K	780.94	Joback Calculated Property
Cp,gas	620.59	J/mol×K	818.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R)-.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.