Chemical Properties of Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1«alpha»,2«alpha»,5«alpha»)- (CAS 547-60-4)

InChI

InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3

InChI Key

MQPHVIPKLRXGDJ-UHFFFAOYSA-N

Formula

C10H16O

SMILES

CC1C(=O)CC2CC1C2(C)C

Molecular Weight¹

152.23

CAS

547-60-4

Other Names

• trans-3-Pinanone
• (E)-Pinocamphone
• trans-Pinocamphone
• Pinocamphone, trans
• Pinocamphone
• 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, (1«alpha»,2«alpha»,5«alpha»)-
• 3-Pinanone
• trans-pinocamphone (pinocamphone)
• (1«alpha»,2«alpha»,5«alpha»)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

• 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°	-0.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-273.43	kJ/mol	Joback Calculated Property
ΔfusH°	11.18	kJ/mol	Joback Calculated Property
ΔvapH°	40.33	kJ/mol	Joback Calculated Property
log10WS	-2.11		Crippen Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Pc	2832.35	kPa	Joback Calculated Property
Inp	[1116.00; 1177.00]
Inp	1163.00		NIST
Inp	1159.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1164.00		NIST
Inp	1157.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1156.00		NIST
Inp	1135.00		NIST
Inp	1152.00		NIST
Inp	1140.00		NIST
Inp	1158.00		NIST
Inp	1160.00		NIST
Inp	1141.00		NIST
Inp	1136.00		NIST
Inp	1156.00		NIST
Inp	1163.00		NIST
Inp	1169.00		NIST
Inp	1162.00		NIST
Inp	1159.00		NIST
Inp	1143.00		NIST
Inp	1159.00		NIST
Inp	1166.40		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1163.00		NIST
Inp	1134.00		NIST
Inp	1156.00		NIST
Inp	1177.00		NIST
Inp	1160.00		NIST
Inp	1161.00		NIST
Inp	1134.00		NIST
Inp	1142.00		NIST
Inp	1174.00		NIST
Inp	1158.00		NIST
Inp	1163.00		NIST
Inp	1144.00		NIST
Inp	1176.00		NIST
Inp	1135.00		NIST
Inp	1159.00		NIST
Inp	1144.00		NIST
Inp	1135.00		NIST
Inp	1161.00		NIST
Inp	1138.00		NIST
Inp	Outlier 1116.00		NIST
Inp	1160.00		NIST
Inp	1163.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1159.00		NIST
Inp	1171.00		NIST
Inp	1163.00		NIST
Inp	1161.00		NIST
Inp	1170.00		NIST
Inp	1163.00		NIST
Inp	1163.00		NIST
Inp	1154.00		NIST
Inp	1160.00		NIST
Inp	1161.50		NIST
Inp	1134.00		NIST
Inp	1140.00		NIST
Inp	1173.00		NIST
Inp	1160.00		NIST
Inp	1154.00		NIST
Inp	1152.00		NIST
Inp	1156.00		NIST
Inp	1142.00		NIST
Inp	1176.00		NIST
Inp	1161.00		NIST
Inp	1160.00		NIST
Inp	1158.00		NIST
Inp	1163.00		NIST
Inp	1159.00		NIST
I	[1482.00; 1578.00]
I	1482.00		NIST
I	1507.00		NIST
I	1515.00		NIST
I	1576.00		NIST
I	1507.00		NIST
I	Outlier 1578.00		NIST
I	1511.00		NIST
I	1523.00		NIST
I	1525.00		NIST
I	1516.00		NIST
I	Outlier 1578.00		NIST
I	1504.00		NIST
I	1548.00		NIST
I	1529.00		NIST
I	1535.00		NIST
I	1536.00		NIST
I	1535.00		NIST
I	1534.00		NIST
I	1536.00		NIST
I	1506.00		NIST
I	1535.00		NIST
I	1506.00		NIST
Tboil	504.67	K	Joback Calculated Property
Tc	727.60	K	Joback Calculated Property
Tfus	318.46	K	Joback Calculated Property
Vc	0.504	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.94; 422.45]	J/mol×K	[504.67; 727.60]
Cp,gas	324.94	J/mol×K	504.67	Joback Calculated Property
Cp,gas	343.76	J/mol×K	541.83	Joback Calculated Property
Cp,gas	361.40	J/mol×K	578.98	Joback Calculated Property
Cp,gas	377.96	J/mol×K	616.14	Joback Calculated Property
Cp,gas	393.57	J/mol×K	653.29	Joback Calculated Property
Cp,gas	408.36	J/mol×K	690.45	Joback Calculated Property
Cp,gas	422.45	J/mol×K	727.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1«alpha»,2«alpha»,5«alpha»)-.

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.