Chemical Properties of Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1«alpha»,2«beta»,5«alpha»)- (CAS 6876-13-7)

InChI

InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1

InChI Key

XOKSLPVRUOBDEW-XHNCKOQMSA-N

Formula

C10H18

SMILES

CC1CCC2CC1C2(C)C

Molecular Weight¹

138.25

CAS

6876-13-7

Other Names

• 2,6,6-Trimethyl-bicyclo[3.1.1]heptane, cis
• 2,6,6-Trimethylbicyclo[3.1.1]heptane, (1«alpha»,2«beta»,5«alpha»)-
• Pinane, cis
• cis-Pinane
• (1«alpha»,2«beta»,5«alpha»)-2,6,6-trimethylbicyclo[3.1.1]heptane

• 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°	121.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-135.73	kJ/mol	Joback Calculated Property
ΔfusH°	11.67	kJ/mol	Joback Calculated Property
ΔvapH°	36.08	kJ/mol	Joback Calculated Property
log10WS	-2.83		Crippen Calculated Property
logPoct/wat	3.079		Crippen Calculated Property
McVol	130.040	ml/mol	McGowan Calculated Property
Pc	2729.71	kPa	Joback Calculated Property
Inp	[968.00; 1014.00]
Inp	Outlier 1014.00		NIST
Inp	978.00		NIST
Inp	971.00		NIST
Inp	968.00		NIST
Inp	993.00		NIST
Inp	986.00		NIST
Inp	987.00		NIST
Inp	977.00		NIST
Inp	986.00		NIST
Inp	968.00		NIST
I	[1075.00; 1103.00]
I	1082.00		NIST
I	1103.00		NIST
I	1075.00		NIST
I	1075.00		NIST
Tboil	442.00 ± 2.00	K	NIST
Tc	642.10	K	Joback Calculated Property
Tfus	250.24	K	Joback Calculated Property
Vc	0.497	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[287.02; 389.91]	J/mol×K	[436.85; 642.10]
Cp,gas	287.02	J/mol×K	436.85	Joback Calculated Property
Cp,gas	307.28	J/mol×K	471.06	Joback Calculated Property
Cp,gas	326.14	J/mol×K	505.27	Joback Calculated Property
Cp,gas	343.70	J/mol×K	539.47	Joback Calculated Property
Cp,gas	360.10	J/mol×K	573.68	Joback Calculated Property
Cp,gas	375.46	J/mol×K	607.89	Joback Calculated Property
Cp,gas	389.91	J/mol×K	642.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1«alpha»,2«beta»,5«alpha»)-.

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.