Chemical Properties of (1S,2R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol (CAS 58319-05-4)

InChI

InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,14-,15-/m1/s1

InChI Key

IRDFGGRWKUKANK-KBUPBQIOSA-N

Formula

C15H26O

SMILES

CC(C)=CCCC(C)C12CCC(C)(O)C1C2

Molecular Weight¹

222.37

CAS

58319-05-4

Other Names

• Bicyclo[3.1.0]hexan-2-ol, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, (1S,2R,5R)-
• Bicyclo[3.1.0]hexan-2-ol, 5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-, (1S,2R,5R)-
• cis-Sesquisabinene hydrate
• (Z)-«beta»-Sesquisabinene hydrate
• (Z)-sesquisabinenehydrate
• cis-Sesquisabinenhydrate
• Sesquisabinene hydrate (cis)

• 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°	110.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.27	kJ/mol	Joback Calculated Property
ΔfusH°	18.81	kJ/mol	Joback Calculated Property
ΔvapH°	62.53	kJ/mol	Joback Calculated Property
log10WS	-4.39		Crippen Calculated Property
logPoct/wat	3.920		Crippen Calculated Property
McVol	202.060	ml/mol	McGowan Calculated Property
Pc	2096.50	kPa	Joback Calculated Property
Inp	[1521.00; 1590.00]
Inp	1539.00		NIST
Inp	1542.00		NIST
Inp	1530.00		NIST
Inp	1540.00		NIST
Inp	1539.00		NIST
Inp	1543.00		NIST
Inp	1545.00		NIST
Inp	Outlier 1590.00		NIST
Inp	1567.00		NIST
Inp	1525.00		NIST
Inp	1565.00		NIST
Inp	1536.00		NIST
Inp	1560.00		NIST
Inp	1540.00		NIST
Inp	1540.00		NIST
Inp	1554.00		NIST
Inp	1543.00		NIST
Inp	1521.00		NIST
Inp	1524.00		NIST
Inp	1544.00		NIST
Inp	1562.00		NIST
Inp	1542.00		NIST
Inp	1544.00		NIST
Inp	1545.00		NIST
Inp	Outlier 1581.00		NIST
Inp	1572.00		NIST
I	[2075.00; 2088.00]
I	2088.00		NIST
I	2075.00		NIST
Tboil	647.67	K	Joback Calculated Property
Tc	844.14	K	Joback Calculated Property
Tfus	365.03	K	Joback Calculated Property
Vc	0.778	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[583.77; 679.97]	J/mol×K	[647.67; 844.14]
Cp,gas	583.77	J/mol×K	647.67	Joback Calculated Property
Cp,gas	600.91	J/mol×K	680.41	Joback Calculated Property
Cp,gas	617.33	J/mol×K	713.16	Joback Calculated Property
Cp,gas	633.24	J/mol×K	745.90	Joback Calculated Property
Cp,gas	648.84	J/mol×K	778.65	Joback Calculated Property
Cp,gas	664.35	J/mol×K	811.39	Joback Calculated Property
Cp,gas	679.97	J/mol×K	844.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1S,2R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol.

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.